CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-353.811184
Energy at 298.15K	-353.832890
HF Energy	-352.470023
Nuclear repulsion energy	444.631720

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 CCSD=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	2982	46.52
2	A₁	3063	2910	19.91
3	A₁	3055	2901	162.56
4	A₁	3047	2894	25.38
5	A₁	3040	2888	0.56
6	A₁	3037	2885	1.61
7	A₁	1568	1489	8.54
8	A₁	1559	1481	0.81
9	A₁	1548	1470	0.32
10	A₁	1545	1467	0.01
11	A₁	1541	1463	0.03
12	A₁	1469	1396	3.25
13	A₁	1464	1390	0.06
14	A₁	1411	1340	0.02
15	A₁	1319	1253	0.00
16	A₁	1192	1132	0.57
17	A₁	1116	1060	0.48
18	A₁	1079	1025	0.30
19	A₁	1057	1004	0.22
20	A₁	927	880	0.93
21	A₁	510	485	0.02
22	A₁	299	284	0.02
23	A₁	248	235	0.00
24	A₁	64	61	0.00
25	A₂	3136	2979	0.00
26	A₂	3098	2943	0.00
27	A₂	3080	2925	0.00
28	A₂	3065	2911	0.00
29	A₂	1551	1473	0.00
30	A₂	1375	1306	0.00
31	A₂	1357	1289	0.00
32	A₂	1343	1275	0.00
33	A₂	1272	1208	0.00
34	A₂	1070	1016	0.00
35	A₂	935	888	0.00
36	A₂	800	760	0.00
37	A₂	745	708	0.00
38	A₂	256	243	0.00
39	A₂	162	154	0.00
40	A₂	102	97	0.00
41	A₂	56	53	0.00
42	B₁	3136	2979	114.28
43	B₁	3105	2949	163.08
44	B₁	3089	2934	1.61
45	B₁	3071	2917	0.13
46	B₁	3063	2910	0.03
47	B₁	1551	1473	12.63
48	B₁	1371	1303	0.02
49	B₁	1364	1295	0.93
50	B₁	1308	1242	0.05
51	B₁	1250	1188	0.02
52	B₁	1009	958	0.36
53	B₁	862	818	0.68
54	B₁	761	723	1.13
55	B₁	740	703	5.29
56	B₁	255	243	0.00
57	B₁	159	151	0.00
58	B₁	115	109	0.00
59	B₁	41	39	0.00
60	B₂	3140	2982	31.66
61	B₂	3063	2910	41.23
62	B₂	3053	2900	0.24
63	B₂	3041	2889	0.09
64	B₂	3037	2885	0.00
65	B₂	1565	1486	0.41
66	B₂	1553	1475	0.93
67	B₂	1544	1466	1.11
68	B₂	1541	1464	0.00
69	B₂	1470	1396	0.39
70	B₂	1469	1395	2.16
71	B₂	1445	1372	0.54
72	B₂	1367	1298	1.19
73	B₂	1271	1207	1.22
74	B₂	1142	1085	4.44
75	B₂	1113	1057	0.04
76	B₂	1105	1050	0.04
77	B₂	1037	985	0.03
78	B₂	930	883	2.21
79	B₂	469	445	0.08
80	B₂	408	387	0.04
81	B₂	165	157	0.00

Unscaled Zero Point Vibrational Energy (zpe) 61439.2 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 58355.0 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 CCSD=FULL/6-31G*

A	B	C
0.31089	0.01157	0.01136

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.277	-0.480
C3	0.000	-1.277	-0.480
C4	0.000	2.553	0.361
C5	0.000	-2.553	0.361
C6	0.000	3.831	-0.479
C7	0.000	-3.831	-0.479
C8	0.000	5.101	0.371
C9	0.000	-5.101	0.371
H10	0.880	0.000	1.022
H11	-0.880	0.000	1.022
H12	0.880	1.277	-1.142
H13	-0.880	1.277	-1.142
H14	-0.880	-1.277	-1.142
H15	0.880	-1.277	-1.142
H16	0.880	2.554	1.022
H17	-0.880	2.554	1.022
H18	-0.880	-2.554	1.022
H19	0.880	-2.554	1.022
H20	-0.880	3.829	-1.140
H21	0.880	3.829	-1.140
H22	0.880	-3.829	-1.140
H23	-0.880	-3.829	-1.140
H24	0.000	6.002	-0.254
H25	-0.886	5.140	1.017
H26	0.886	5.140	1.017
H27	0.000	-6.002	-0.254
H28	0.886	-5.140	1.017
H29	-0.886	-5.140	1.017

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		1.5287	1.5287	2.5532	2.5532	3.9217	3.9217	5.1006	5.1006	1.1011	1.1011	2.1591	2.1591	2.1591	2.1591	2.7811	2.7811	2.7811	2.7811	4.2055	4.2055	4.2055	4.2055	6.0334	5.2565	5.2565	6.0334	5.2565	5.2565
C2	1.5287		2.5532	1.5285	3.9210	2.5541	5.1073	3.9175	6.4337	2.1592	2.1592	1.1011	1.1011	2.7805	2.7805	2.1595	2.1595	4.2077	4.2077	2.7790	2.7790	5.2226	5.2226	4.7308	4.2367	4.2367	7.2821	6.6479	6.6479
C3	1.5287	2.5532		3.9210	1.5285	5.1073	2.5541	6.4337	3.9175	2.1592	2.1592	2.7805	2.7805	1.1011	1.1011	4.2077	4.2077	2.1595	2.1595	5.2226	5.2226	2.7790	2.7790	7.2821	6.6479	6.6479	4.7308	4.2367	4.2367
C4	2.5532	1.5285	3.9210		5.1064	1.5287	6.4389	2.5474	7.6538	2.7806	2.7806	2.1591	2.1591	4.2070	4.2070	1.1012	1.1012	5.2244	5.2244	2.1568	2.1568	6.6149	6.6149	3.5031	2.8117	2.8117	8.5772	7.7714	7.7714
C5	2.5532	3.9210	1.5285	5.1064		6.4389	1.5287	7.6538	2.5474	2.7806	2.7806	4.2070	4.2070	2.1591	2.1591	5.2244	5.2244	1.1012	1.1012	6.6149	6.6149	2.1568	2.1568	8.5772	7.7714	7.7714	3.5031	2.8117	2.8117
C6	3.9217	2.5541	5.1073	1.5287	6.4389		7.6613	1.5280	8.9716	4.2075	4.2075	2.7816	2.7816	5.2247	5.2247	2.1585	2.1585	6.6175	6.6175	1.1000	1.1000	7.7382	7.7382	2.1829	2.1765	2.1765	9.8352	9.1372	9.1372
C7	3.9217	5.1073	2.5541	6.4389	1.5287	7.6613		8.9716	1.5280	4.2075	4.2075	5.2247	5.2247	2.7816	2.7816	6.6175	6.6175	2.1585	2.1585	7.7382	7.7382	1.1000	1.1000	9.8352	9.1372	9.1372	2.1829	2.1765	2.1765
C8	5.1006	3.9175	6.4337	2.5474	7.6538	1.5280	8.9716		10.2011	5.2168	5.2168	4.2054	4.2054	6.6129	6.6129	2.7721	2.7721	7.7323	7.7323	2.1615	2.1615	9.0990	9.0990	1.0967	1.0975	1.0975	11.1201	10.2987	10.2987
C9	5.1006	6.4337	3.9175	7.6538	2.5474	8.9716	1.5280	10.2011		5.2168	5.2168	6.6129	6.6129	4.2054	4.2054	7.7323	7.7323	2.7721	2.7721	9.0990	9.0990	2.1615	2.1615	11.1201	10.2987	10.2987	1.0967	1.0975	1.0975
H10	1.1011	2.1592	2.1592	2.7806	2.7806	4.2075	4.2075	5.2168	5.2168		1.7602	2.5126	3.0679	3.0679	2.5126	2.5538	3.1017	3.1017	2.5538	4.7362	4.3972	4.3972	4.7362	6.1990	5.4345	5.1396	6.1990	5.1396	5.4345
H11	1.1011	2.1592	2.1592	2.7806	2.7806	4.2075	4.2075	5.2168	5.2168	1.7602		3.0679	2.5126	2.5126	3.0679	3.1017	2.5538	2.5538	3.1017	4.3972	4.7362	4.7362	4.3972	6.1990	5.1396	5.4345	6.1990	5.4345	5.1396
H12	2.1591	1.1011	2.7805	2.1591	4.2070	2.7816	5.2247	4.2054	6.6129	2.5126	3.0679		1.7602	3.1011	2.5531	2.5130	3.0681	4.7385	4.3995	3.1002	2.5524	5.1055	5.4002	4.8880	4.7648	4.4254	7.3851	6.7696	6.9962
H13	2.1591	1.1011	2.7805	2.1591	4.2070	2.7816	5.2247	4.2054	6.6129	3.0679	2.5126	1.7602		2.5531	3.1011	3.0681	2.5130	4.3995	4.7385	2.5524	3.1002	5.4002	5.1055	4.8880	4.4254	4.7648	7.3851	6.9962	6.7696
H14	2.1591	2.7805	1.1011	4.2070	2.1591	5.2247	2.7816	6.6129	4.2054	3.0679	2.5126	3.1011	2.5531		1.7602	4.7385	4.3995	2.5130	3.0681	5.1055	5.4002	3.1002	2.5524	7.3851	6.7696	6.9962	4.8880	4.7648	4.4254
H15	2.1591	2.7805	1.1011	4.2070	2.1591	5.2247	2.7816	6.6129	4.2054	2.5126	3.0679	2.5531	3.1011	1.7602		4.3995	4.7385	3.0681	2.5130	5.4002	5.1055	2.5524	3.1002	7.3851	6.9962	6.7696	4.8880	4.4254	4.7648
H16	2.7811	2.1595	4.2077	1.1012	5.2244	2.1585	6.6175	2.7721	7.7323	2.5538	3.1017	2.5130	3.0681	4.7385	4.3995		1.7602	5.4025	5.1077	3.0654	2.5100	6.7390	6.9650	3.7806	3.1313	2.5857	8.6951	7.6934	7.8935
H17	2.7811	2.1595	4.2077	1.1012	5.2244	2.1585	6.6175	2.7721	7.7323	3.1017	2.5538	3.0681	2.5130	4.3995	4.7385	1.7602		5.1077	5.4025	2.5100	3.0654	6.9650	6.7390	3.7806	2.5857	3.1313	8.6951	7.8935	7.6934
H18	2.7811	4.2077	2.1595	5.2244	1.1012	6.6175	2.1585	7.7323	2.7721	3.1017	2.5538	4.7385	4.3995	2.5130	3.0681	5.4025	5.1077		1.7602	6.7390	6.9650	3.0654	2.5100	8.6951	7.6934	7.8935	3.7806	3.1313	2.5857
H19	2.7811	4.2077	2.1595	5.2244	1.1012	6.6175	2.1585	7.7323	2.7721	2.5538	3.1017	4.3995	4.7385	3.0681	2.5130	5.1077	5.4025	1.7602		6.9650	6.7390	2.5100	3.0654	8.6951	7.8935	7.6934	3.7806	2.5857	3.1313
H20	4.2055	2.7790	5.2226	2.1568	6.6149	1.1000	7.7382	2.1615	9.0990	4.7362	4.3972	3.1002	2.5524	5.1055	5.4002	3.0654	2.5100	6.7390	6.9650		1.7591	7.8574	7.6579	2.5060	2.5239	3.0801	9.9099	9.3917	9.2242
H21	4.2055	2.7790	5.2226	2.1568	6.6149	1.1000	7.7382	2.1615	9.0990	4.3972	4.7362	2.5524	3.1002	5.4002	5.1055	2.5100	3.0654	6.9650	6.7390	1.7591		7.6579	7.8574	2.5060	3.0801	2.5239	9.9099	9.2242	9.3917
H22	4.2055	5.2226	2.7790	6.6149	2.1568	7.7382	1.1000	9.0990	2.1615	4.3972	4.7362	5.1055	5.4002	3.1002	2.5524	6.7390	6.9650	3.0654	2.5100	7.8574	7.6579		1.7591	9.9099	9.3917	9.2242	2.5060	2.5239	3.0801
H23	4.2055	5.2226	2.7790	6.6149	2.1568	7.7382	1.1000	9.0990	2.1615	4.7362	4.3972	5.4002	5.1055	2.5524	3.1002	6.9650	6.7390	2.5100	3.0654	7.6579	7.8574	1.7591		9.9099	9.2242	9.3917	2.5060	3.0801	2.5239
H24	6.0334	4.7308	7.2821	3.5031	8.5772	2.1829	9.8352	1.0967	11.1201	6.1990	6.1990	4.8880	4.8880	7.3851	7.3851	3.7806	3.7806	8.6951	8.6951	2.5060	2.5060	9.9099	9.9099		1.7733	1.7733	12.0039	11.2487	11.2487
H25	5.2565	4.2367	6.6479	2.8117	7.7714	2.1765	9.1372	1.0975	10.2987	5.4345	5.1396	4.7648	4.4254	6.7696	6.9962	3.1313	2.5857	7.6934	7.8935	2.5239	3.0801	9.3917	9.2242	1.7733		1.7720	11.2487	10.4307	10.2791
H26	5.2565	4.2367	6.6479	2.8117	7.7714	2.1765	9.1372	1.0975	10.2987	5.1396	5.4345	4.4254	4.7648	6.9962	6.7696	2.5857	3.1313	7.8935	7.6934	3.0801	2.5239	9.2242	9.3917	1.7733	1.7720		11.2487	10.2791	10.4307
H27	6.0334	7.2821	4.7308	8.5772	3.5031	9.8352	2.1829	11.1201	1.0967	6.1990	6.1990	7.3851	7.3851	4.8880	4.8880	8.6951	8.6951	3.7806	3.7806	9.9099	9.9099	2.5060	2.5060	12.0039	11.2487	11.2487		1.7733	1.7733
H28	5.2565	6.6479	4.2367	7.7714	2.8117	9.1372	2.1765	10.2987	1.0975	5.1396	5.4345	6.7696	6.9962	4.7648	4.4254	7.6934	7.8935	3.1313	2.5857	9.3917	9.2242	2.5239	3.0801	11.2487	10.4307	10.2791	1.7733		1.7720
H29	5.2565	6.6479	4.2367	7.7714	2.8117	9.1372	2.1765	10.2987	1.0975	5.4345	5.1396	6.9962	6.7696	4.4254	4.7648	7.8935	7.6934	2.5857	3.1313	9.2242	9.3917	3.0801	2.5239	11.2487	10.2791	10.4307	1.7733	1.7720

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.261	C1	C2	H12	109.298
C1	C2	H13	109.298	C1	C3	C5	113.261
C1	C3	H14	109.298	C1	C3	H15	109.298
C2	C1	C3	113.255	C2	C1	H10	109.303
C2	C1	H11	109.303	C2	C4	C6	113.319
C2	C4	H16	109.331	C2	C4	H17	109.331
C3	C1	H10	109.303	C3	C1	H11	109.303
C3	C5	C7	113.319	C3	C5	H18	109.331
C3	C5	H19	109.331	C4	C2	H12	109.303
C4	C2	H13	109.303	C4	C6	C8	112.892
C4	C6	H20	109.180	C4	C6	H21	109.180
C5	C3	H14	109.303	C5	C3	H15	109.303
C5	C7	C9	112.892	C5	C7	H22	109.180
C5	C7	H23	109.180	C6	C4	H16	109.246
C6	C4	H17	109.246	C6	C8	H24	111.485
C6	C8	H25	110.925	C6	C8	H26	110.925
C7	C5	H14	96.429	C7	C5	H15	96.429
C7	C9	H27	111.485	C7	C9	H28	110.925
C7	C9	H29	110.925	C8	C6	H20	109.592
C8	C6	H21	109.592	C9	C7	H22	109.592
C9	C7	H23	109.592	H10	C1	H11	106.128
H12	C2	H13	106.131	H14	C3	H15	106.131
H16	C4	H17	106.116	H18	C5	H19	106.116
H20	C6	H21	106.181	H22	C7	H23	106.181
H24	C8	H25	107.837	H24	C8	H26	107.837
H25	C8	H26	107.672	H27	C9	H28	107.837
H27	C9	H29	107.837	H28	C9	H29	107.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

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

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: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)