CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-353.877060
Energy at 298.15K	-353.898767
HF Energy	-352.504211
Nuclear repulsion energy	446.178296

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3013	41.58
2	A₁	3112	2923	22.12
3	A₁	3107	2918	143.09
4	A₁	3098	2910	67.98
5	A₁	3088	2901	2.57
6	A₁	3087	2900	0.85
7	A₁	1555	1461	13.37
8	A₁	1548	1454	0.00
9	A₁	1538	1444	0.07
10	A₁	1531	1438	0.01
11	A₁	1527	1434	0.01
12	A₁	1456	1367	3.87
13	A₁	1444	1356	0.31
14	A₁	1398	1313	0.09
15	A₁	1308	1229	0.01
16	A₁	1189	1117	0.41
17	A₁	1118	1050	0.65
18	A₁	1078	1012	0.43
19	A₁	1055	990	0.11
20	A₁	925	869	0.69
21	A₁	507	476	0.00
22	A₁	297	279	0.00
23	A₁	247	232	0.00
24	A₁	62	59	0.00
25	A₂	3207	3012	0.00
26	A₂	3166	2973	0.00
27	A₂	3148	2957	0.00
28	A₂	3132	2942	0.00
29	A₂	1546	1452	0.00
30	A₂	1364	1281	0.00
31	A₂	1344	1262	0.00
32	A₂	1332	1251	0.00
33	A₂	1262	1185	0.00
34	A₂	1058	994	0.00
35	A₂	928	872	0.00
36	A₂	799	750	0.00
37	A₂	746	700	0.00
38	A₂	256	241	0.00
39	A₂	157	147	0.00
40	A₂	102	96	0.00
41	A₂	51	48	0.00
42	B₁	3207	3012	97.08
43	B₁	3170	2977	167.00
44	B₁	3158	2966	0.04
45	B₁	3139	2948	0.63
46	B₁	3129	2939	0.08
47	B₁	1546	1452	15.69
48	B₁	1359	1276	0.00
49	B₁	1354	1271	1.49
50	B₁	1298	1219	0.20
51	B₁	1240	1164	0.00
52	B₁	1000	939	0.19
53	B₁	858	806	0.40
54	B₁	762	715	0.74
55	B₁	741	696	3.20
56	B₁	256	240	0.00
57	B₁	166	156	0.00
58	B₁	108	101	0.00
59	B₁	41	39	0.00
60	B₂	3209	3013	30.05
61	B₂	3112	2923	52.01
62	B₂	3107	2918	0.01
63	B₂	3092	2904	0.00
64	B₂	3086	2899	0.03
65	B₂	1554	1459	1.53
66	B₂	1543	1449	1.35
67	B₂	1533	1439	0.35
68	B₂	1526	1434	0.00
69	B₂	1456	1368	2.52
70	B₂	1444	1356	0.43
71	B₂	1429	1342	0.70
72	B₂	1356	1273	0.98
73	B₂	1261	1185	0.86
74	B₂	1138	1069	3.87
75	B₂	1116	1048	0.06
76	B₂	1105	1038	0.00
77	B₂	1036	973	0.12
78	B₂	928	872	2.06
79	B₂	466	438	0.09
80	B₂	405	381	0.06
81	B₂	163	153	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61836.4 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 58076.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31+G**

A	B	C
0.31363	0.01163	0.01142

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.358
C2	0.000	1.274	-0.480
C3	0.000	-1.274	-0.480
C4	0.000	2.547	0.358
C5	0.000	-2.547	0.358
C6	0.000	3.822	-0.478
C7	0.000	-3.822	-0.478
C8	0.000	5.087	0.373
C9	0.000	-5.087	0.373
H10	0.877	0.000	1.012
H11	-0.877	0.000	1.012
H12	0.877	1.274	-1.135
H13	-0.877	1.274	-1.135
H14	-0.877	-1.274	-1.135
H15	0.877	-1.274	-1.135
H16	0.877	2.547	1.013
H17	-0.877	2.547	1.013
H18	-0.877	-2.547	1.013
H19	0.877	-2.547	1.013
H20	-0.876	3.820	-1.132
H21	0.876	3.820	-1.132
H22	0.876	-3.820	-1.132
H23	-0.876	-3.820	-1.132
H24	0.000	5.984	-0.245
H25	-0.881	5.121	1.014
H26	0.881	5.121	1.014
H27	0.000	-5.984	-0.245
H28	0.881	-5.121	1.014
H29	-0.881	-5.121	1.014

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5247	1.5247	2.5474	2.5474	3.9126	3.9126	5.0869	5.0869	1.0943	1.0943	2.1492	2.1492	2.1492	2.1492	2.7724	2.7724	2.7724	2.7724	4.1927	4.1927	4.1927	4.1927	6.0144	5.2376	5.2376	6.0144	5.2376	5.2376
C2	1.5247		2.5477	1.5245	3.9120	2.5485	5.0961	3.9074	6.4177	2.1492	2.1492	1.0943	1.0943	2.7727	2.7727	2.1492	2.1492	4.1950	4.1950	2.7704	2.7704	5.2095	5.2095	4.7161	4.2203	4.2203	7.2617	6.6260	6.6260
C3	1.5247	2.5477		3.9120	1.5245	5.0961	2.5485	6.4177	3.9074	2.1492	2.1492	2.7727	2.7727	1.0943	1.0943	4.1950	4.1950	2.1492	2.1492	5.2095	5.2095	2.7704	2.7704	7.2617	6.6260	6.6260	4.7161	4.2203	4.2203
C4	2.5474	1.5245	3.9120		5.0947	1.5245	6.4243	2.5396	7.6343	2.7724	2.7724	2.1491	2.1491	4.1949	4.1949	1.0944	1.0944	5.2108	5.2108	2.1461	2.1461	6.5977	6.5977	3.4892	2.7983	2.7983	8.5527	7.7467	7.7467
C5	2.5474	3.9120	1.5245	5.0947		6.4243	1.5245	7.6343	2.5396	2.7724	2.7724	4.1949	4.1949	2.1491	2.1491	5.2108	5.2108	1.0944	1.0944	6.5977	6.5977	2.1461	2.1461	8.5527	7.7467	7.7467	3.4892	2.7983	2.7983
C6	3.9126	2.5485	5.0961	1.5245	6.4243		7.6446	1.5242	8.9497	4.1952	4.1952	2.7740	2.7740	5.2125	5.2125	2.1486	2.1486	6.6002	6.6002	1.0929	1.0929	7.7201	7.7201	2.1743	2.1655	2.1655	9.8092	9.1097	9.1097
C7	3.9126	5.0961	2.5485	6.4243	1.5245	7.6446		8.9497	1.5242	4.1952	4.1952	5.2125	5.2125	2.7740	2.7740	6.6002	6.6002	2.1486	2.1486	7.7201	7.7201	1.0929	1.0929	9.8092	9.1097	9.1097	2.1743	2.1655	2.1655
C8	5.0869	3.9074	6.4177	2.5396	7.6343	1.5242	8.9497		10.1738	5.2014	5.2014	4.1931	4.1931	6.5955	6.5955	2.7619	2.7619	7.7110	7.7110	2.1531	2.1531	9.0755	9.0755	1.0893	1.0900	1.0900	11.0882	10.2660	10.2660
C9	5.0869	6.4177	3.9074	7.6343	2.5396	8.9497	1.5242	10.1738		5.2014	5.2014	6.5955	6.5955	4.1931	4.1931	7.7110	7.7110	2.7619	2.7619	9.0755	9.0755	2.1531	2.1531	11.0882	10.2660	10.2660	1.0893	1.0900	1.0900
H10	1.0943	2.1492	2.1492	2.7724	2.7724	4.1952	4.1952	5.2014	5.2014		1.7538	2.4965	3.0510	3.0510	2.4965	2.5473	3.0925	3.0925	2.5473	4.7183	4.3807	4.3807	4.7183	6.1773	5.4143	5.1211	6.1773	5.1211	5.4143
H11	1.0943	2.1492	2.1492	2.7724	2.7724	4.1952	4.1952	5.2014	5.2014	1.7538		3.0510	2.4965	2.4965	3.0510	3.0925	2.5473	2.5473	3.0925	4.3807	4.7183	4.7183	4.3807	6.1773	5.1211	5.4143	6.1773	5.4143	5.1211
H12	2.1492	1.0943	2.7727	2.1491	4.1949	2.7740	5.2125	4.1931	6.5955	2.4965	3.0510		1.7539	3.0929	2.5475	2.4966	3.0510	4.7209	4.3831	3.0912	2.5463	5.0938	5.3869	4.8732	4.7444	4.4069	7.3646	6.7463	6.9715
H13	2.1492	1.0943	2.7727	2.1491	4.1949	2.7740	5.2125	4.1931	6.5955	3.0510	2.4965	1.7539		2.5475	3.0929	3.0510	2.4966	4.3831	4.7209	2.5463	3.0912	5.3869	5.0938	4.8732	4.4069	4.7444	7.3646	6.9715	6.7463
H14	2.1492	2.7727	1.0943	4.1949	2.1491	5.2125	2.7740	6.5955	4.1931	3.0510	2.4965	3.0929	2.5475		1.7539	4.7209	4.3831	2.4966	3.0510	5.0938	5.3869	3.0912	2.5463	7.3646	6.7463	6.9715	4.8732	4.7444	4.4069
H15	2.1492	2.7727	1.0943	4.1949	2.1491	5.2125	2.7740	6.5955	4.1931	2.4965	3.0510	2.5475	3.0929	1.7539		4.3831	4.7209	3.0510	2.4966	5.3869	5.0938	2.5463	3.0912	7.3646	6.9715	6.7463	4.8732	4.4069	4.7444
H16	2.7724	2.1492	4.1950	1.0944	5.2108	2.1486	6.6002	2.7619	7.7110	2.5473	3.0925	2.4966	3.0510	4.7209	4.3831		1.7535	5.3879	5.0945	3.0480	2.4938	6.7188	6.9436	3.7632	3.1165	2.5738	8.6680	7.6684	7.8672
H17	2.7724	2.1492	4.1950	1.0944	5.2108	2.1486	6.6002	2.7619	7.7110	3.0925	2.5473	3.0510	2.4966	4.3831	4.7209	1.7535		5.0945	5.3879	2.4938	3.0480	6.9436	6.7188	3.7632	2.5738	3.1165	8.6680	7.8672	7.6684
H18	2.7724	4.1950	2.1492	5.2108	1.0944	6.6002	2.1486	7.7110	2.7619	3.0925	2.5473	4.7209	4.3831	2.4966	3.0510	5.3879	5.0945		1.7535	6.7188	6.9436	3.0480	2.4938	8.6680	7.6684	7.8672	3.7632	3.1165	2.5738
H19	2.7724	4.1950	2.1492	5.2108	1.0944	6.6002	2.1486	7.7110	2.7619	2.5473	3.0925	4.3831	4.7209	3.0510	2.4966	5.0945	5.3879	1.7535		6.9436	6.7188	2.4938	3.0480	8.6680	7.8672	7.6684	3.7632	2.5738	3.1165
H20	4.1927	2.7704	5.2095	2.1461	6.5977	1.0929	7.7201	2.1531	9.0755	4.7183	4.3807	3.0912	2.5463	5.0938	5.3869	3.0480	2.4938	6.7188	6.9436		1.7515	7.8383	7.6401	2.4973	2.5097	3.0632	9.8831	9.3614	9.1951
H21	4.1927	2.7704	5.2095	2.1461	6.5977	1.0929	7.7201	2.1531	9.0755	4.3807	4.7183	2.5463	3.0912	5.3869	5.0938	2.4938	3.0480	6.9436	6.7188	1.7515		7.6401	7.8383	2.4973	3.0632	2.5097	9.8831	9.1951	9.3614
H22	4.1927	5.2095	2.7704	6.5977	2.1461	7.7201	1.0929	9.0755	2.1531	4.3807	4.7183	5.0938	5.3869	3.0912	2.5463	6.7188	6.9436	3.0480	2.4938	7.8383	7.6401		1.7515	9.8831	9.3614	9.1951	2.4973	2.5097	3.0632
H23	4.1927	5.2095	2.7704	6.5977	2.1461	7.7201	1.0929	9.0755	2.1531	4.7183	4.3807	5.3869	5.0938	2.5463	3.0912	6.9436	6.7188	2.4938	3.0480	7.6401	7.8383	1.7515		9.8831	9.1951	9.3614	2.4973	3.0632	2.5097
H24	6.0144	4.7161	7.2617	3.4892	8.5527	2.1743	9.8092	1.0893	11.0882	6.1773	6.1773	4.8732	4.8732	7.3646	7.3646	3.7632	3.7632	8.6680	8.6680	2.4973	2.4973	9.8831	9.8831		1.7623	1.7623	11.9682	11.2110	11.2110
H25	5.2376	4.2203	6.6260	2.7983	7.7467	2.1655	9.1097	1.0900	10.2660	5.4143	5.1211	4.7444	4.4069	6.7463	6.9715	3.1165	2.5738	7.6684	7.8672	2.5097	3.0632	9.3614	9.1951	1.7623		1.7612	11.2110	10.3925	10.2422
H26	5.2376	4.2203	6.6260	2.7983	7.7467	2.1655	9.1097	1.0900	10.2660	5.1211	5.4143	4.4069	4.7444	6.9715	6.7463	2.5738	3.1165	7.8672	7.6684	3.0632	2.5097	9.1951	9.3614	1.7623	1.7612		11.2110	10.2422	10.3925
H27	6.0144	7.2617	4.7161	8.5527	3.4892	9.8092	2.1743	11.0882	1.0893	6.1773	6.1773	7.3646	7.3646	4.8732	4.8732	8.6680	8.6680	3.7632	3.7632	9.8831	9.8831	2.4973	2.4973	11.9682	11.2110	11.2110		1.7623	1.7623
H28	5.2376	6.6260	4.2203	7.7467	2.7983	9.1097	2.1655	10.2660	1.0900	5.1211	5.4143	6.7463	6.9715	4.7444	4.4069	7.6684	7.8672	3.1165	2.5738	9.3614	9.1951	2.5097	3.0632	11.2110	10.3925	10.2422	1.7623		1.7612
H29	5.2376	6.6260	4.2203	7.7467	2.7983	9.1097	2.1655	10.2660	1.0900	5.4143	5.1211	6.9715	6.7463	4.4069	4.7444	7.8672	7.6684	2.5738	3.1165	9.1951	9.3614	3.0632	2.5097	11.2110	10.2422	10.3925	1.7623	1.7612

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.318	C1	C2	H12	109.188
C1	C2	H13	109.188	C1	C3	C5	113.318
C1	C3	H14	109.188	C1	C3	H15	109.188
C2	C1	C3	113.324	C2	C1	H10	109.193
C2	C1	H11	109.193	C2	C4	C6	113.409
C2	C4	H16	109.201	C2	C4	H17	109.201
C3	C1	H10	109.193	C3	C1	H11	109.193
C3	C5	C7	113.409	C3	C5	H18	109.201
C3	C5	H19	109.201	C4	C2	H12	109.197
C4	C2	H13	109.197	C4	C6	C8	112.819
C4	C6	H20	109.044	C4	C6	H21	109.044
C5	C3	H14	109.197	C5	C3	H15	109.197
C5	C7	C9	112.819	C5	C7	H22	109.044
C5	C7	H23	109.044	C6	C4	H16	109.158
C6	C4	H17	109.158	C6	C8	H24	111.518
C6	C8	H25	110.766	C6	C8	H26	110.766
C7	C5	H14	96.597	C7	C5	H15	96.597
C7	C9	H27	111.518	C7	C9	H28	110.766
C7	C9	H29	110.766	C8	C6	H20	109.613
C8	C6	H21	109.613	C9	C7	H22	109.613
C9	C7	H23	109.613	H10	C1	H11	106.519
H12	C2	H13	106.528	H14	C3	H15	106.528
H16	C4	H17	106.479	H18	C5	H19	106.479
H20	C6	H21	106.509	H22	C7	H23	106.509
H24	C8	H25	107.932	H24	C8	H26	107.932
H25	C8	H26	107.781	H27	C9	H28	107.932
H27	C9	H29	107.932	H28	C9	H29	107.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C9H20 (Nonane)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)