CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-353.826813
Energy at 298.15K	-353.848472
HF Energy	-352.495800
Nuclear repulsion energy	443.927210

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3025	34.62
2	A₁	3082	2929	6.38
3	A₁	3077	2925	131.87
4	A₁	3068	2916	68.61
5	A₁	3061	2909	0.88
6	A₁	3060	2908	3.11
7	A₁	1508	1434	9.55
8	A₁	1502	1428	0.23
9	A₁	1490	1416	0.03
10	A₁	1482	1409	0.01
11	A₁	1479	1405	0.01
12	A₁	1417	1347	1.52
13	A₁	1412	1342	0.71
14	A₁	1364	1296	0.02
15	A₁	1275	1211	0.00
16	A₁	1172	1114	0.48
17	A₁	1113	1058	0.57
18	A₁	1078	1024	0.35
19	A₁	1044	992	0.13
20	A₁	917	872	0.96
21	A₁	498	473	0.01
22	A₁	291	276	0.01
23	A₁	245	233	0.00
24	A₁	61	58	0.00
25	A₂	3179	3021	0.00
26	A₂	3137	2982	0.00
27	A₂	3121	2966	0.00
28	A₂	3105	2951	0.00
29	A₂	1499	1425	0.00
30	A₂	1340	1274	0.00
31	A₂	1323	1257	0.00
32	A₂	1307	1242	0.00
33	A₂	1230	1169	0.00
34	A₂	1039	987	0.00
35	A₂	906	862	0.00
36	A₂	781	742	0.00
37	A₂	740	704	0.00
38	A₂	262	249	0.00
39	A₂	163	155	0.00
40	A₂	102	97	0.00
41	A₂	57	54	0.00
42	B₁	3179	3022	81.82
43	B₁	3142	2986	153.81
44	B₁	3130	2975	0.03
45	B₁	3111	2957	0.54
46	B₁	3103	2949	0.10
47	B₁	1499	1425	13.15
48	B₁	1336	1269	0.11
49	B₁	1330	1264	0.87
50	B₁	1269	1207	0.02
51	B₁	1207	1148	0.04
52	B₁	978	930	0.39
53	B₁	837	795	0.68
54	B₁	749	712	1.33
55	B₁	741	704	4.38
56	B₁	262	249	0.00
57	B₁	161	153	0.00
58	B₁	115	109	0.00
59	B₁	41	39	0.00
60	B₂	3182	3025	26.06
61	B₂	3082	2929	43.01
62	B₂	3077	2924	1.89
63	B₂	3063	2911	0.02
64	B₂	3059	2908	0.01
65	B₂	1507	1433	1.01
66	B₂	1496	1422	0.47
67	B₂	1484	1411	0.40
68	B₂	1478	1405	0.02
69	B₂	1418	1348	0.22
70	B₂	1415	1345	1.38
71	B₂	1395	1326	0.96
72	B₂	1321	1255	2.28
73	B₂	1229	1168	4.78
74	B₂	1119	1064	1.20
75	B₂	1110	1055	0.12
76	B₂	1101	1046	0.08
77	B₂	1037	985	0.09
78	B₂	916	871	2.11
79	B₂	460	437	0.10
80	B₂	398	378	0.04
81	B₂	158	150	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60933.0 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 57910.7 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/cc-pVDZ

A	B	C
0.30906	0.01155	0.01135

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.278	-0.481
C3	0.000	-1.278	-0.481
C4	0.000	2.556	0.359
C5	0.000	-2.556	0.359
C6	0.000	3.835	-0.480
C7	0.000	-3.835	-0.480
C8	0.000	5.104	0.373
C9	0.000	-5.104	0.373
H10	0.885	0.000	1.024
H11	-0.885	0.000	1.024
H12	0.885	1.278	-1.145
H13	-0.885	1.278	-1.145
H14	-0.885	-1.278	-1.145
H15	0.885	-1.278	-1.145
H16	0.885	2.556	1.024
H17	-0.885	2.556	1.024
H18	-0.885	-2.556	1.024
H19	0.885	-2.556	1.024
H20	-0.884	3.832	-1.143
H21	0.884	3.832	-1.143
H22	0.884	-3.832	-1.143
H23	-0.884	-3.832	-1.143
H24	0.000	6.012	-0.250
H25	-0.890	5.140	1.023
H26	0.890	5.140	1.023
H27	0.000	-6.012	-0.250
H28	0.890	-5.140	1.023
H29	-0.890	-5.140	1.023

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		1.5297	1.5297	2.5559	2.5559	3.9255	3.9255	5.1038	5.1038	1.1064	1.1064	2.1633	2.1633	2.1633	2.1633	2.7851	2.7851	2.7851	2.7851	4.2102	4.2102	4.2102	4.2102	6.0431	5.2585	5.2585	6.0431	5.2585	5.2585
C2	1.5297		2.5561	1.5295	3.9250	2.5567	5.1128	3.9200	6.4388	2.1634	2.1634	1.1064	1.1064	2.7851	2.7851	2.1635	2.1635	4.2127	4.2127	2.7828	2.7828	5.2283	5.2283	4.7399	4.2390	4.2390	7.2940	6.6517	6.6517
C3	1.5297	2.5561		3.9250	1.5295	5.1128	2.5567	6.4388	3.9200	2.1634	2.1634	2.7851	2.7851	1.1064	1.1064	4.2127	4.2127	2.1635	2.1635	5.2283	5.2283	2.7828	2.7828	7.2940	6.6517	6.6517	4.7399	4.2390	4.2390
C4	2.5559	1.5295	3.9250		5.1118	1.5296	6.4455	2.5480	7.6597	2.7851	2.7851	2.1634	2.1634	4.2124	4.2124	1.1066	1.1066	5.2302	5.2302	2.1607	2.1607	6.6218	6.6218	3.5097	2.8124	2.8124	8.5899	7.7755	7.7755
C5	2.5559	3.9250	1.5295	5.1118		6.4455	1.5296	7.6597	2.5480	2.7851	2.7851	4.2124	4.2124	2.1634	2.1634	5.2302	5.2302	1.1066	1.1066	6.6218	6.6218	2.1607	2.1607	8.5899	7.7755	7.7755	3.5097	2.8124	2.8124
C6	3.9255	2.5567	5.1128	1.5296	6.4455		7.6694	1.5291	8.9791	4.2129	4.2129	2.7863	2.7863	5.2310	5.2310	2.1633	2.1633	6.6245	6.6245	1.1053	1.1053	7.7462	7.7462	2.1897	2.1805	2.1805	9.8497	9.1431	9.1431
C7	3.9255	5.1128	2.5567	6.4455	1.5296	7.6694		8.9791	1.5291	4.2129	4.2129	5.2310	5.2310	2.7863	2.7863	6.6245	6.6245	2.1633	2.1633	7.7462	7.7462	1.1053	1.1053	9.8497	9.1431	9.1431	2.1897	2.1805	2.1805
C8	5.1038	3.9200	6.4388	2.5480	7.6597	1.5291	8.9791		10.2076	5.2206	5.2206	4.2102	4.2102	6.6192	6.6192	2.7746	2.7746	7.7381	7.7381	2.1674	2.1674	9.1068	9.1068	1.1015	1.1026	1.1026	11.1336	10.3029	10.3029
C9	5.1038	6.4388	3.9200	7.6597	2.5480	8.9791	1.5291	10.2076		5.2206	5.2206	6.6192	6.6192	4.2102	4.2102	7.7381	7.7381	2.7746	2.7746	9.1068	9.1068	2.1674	2.1674	11.1336	10.3029	10.3029	1.1015	1.1026	1.1026
H10	1.1064	2.1634	2.1634	2.7851	2.7851	4.2129	4.2129	5.2206	5.2206		1.7700	2.5170	3.0771	3.0771	2.5170	2.5559	3.1089	3.1089	2.5559	4.7445	4.4023	4.4023	4.7445	6.2091	5.4377	5.1399	6.2091	5.1399	5.4377
H11	1.1064	2.1634	2.1634	2.7851	2.7851	4.2129	4.2129	5.2206	5.2206	1.7700		3.0771	2.5170	2.5170	3.0771	3.1089	2.5559	2.5559	3.1089	4.4023	4.7445	4.7445	4.4023	6.2091	5.1399	5.4377	6.2091	5.4377	5.1399
H12	2.1633	1.1064	2.7851	2.1634	4.2124	2.7863	5.2310	4.2102	6.6192	2.5170	3.0771		1.7700	3.1087	2.5557	2.5174	3.0774	4.7470	4.4047	3.1072	2.5544	5.1101	5.4076	4.8990	4.7715	4.4291	7.3980	6.7742	7.0028
H13	2.1633	1.1064	2.7851	2.1634	4.2124	2.7863	5.2310	4.2102	6.6192	3.0771	2.5170	1.7700		2.5557	3.1087	3.0774	2.5174	4.4047	4.7470	2.5544	3.1072	5.4076	5.1101	4.8990	4.4291	4.7715	7.3980	7.0028	6.7742
H14	2.1633	2.7851	1.1064	4.2124	2.1634	5.2310	2.7863	6.6192	4.2102	3.0771	2.5170	3.1087	2.5557		1.7700	4.7470	4.4047	2.5174	3.0774	5.1101	5.4076	3.1072	2.5544	7.3980	6.7742	7.0028	4.8990	4.7715	4.4291
H15	2.1633	2.7851	1.1064	4.2124	2.1634	5.2310	2.7863	6.6192	4.2102	2.5170	3.0771	2.5557	3.1087	1.7700		4.4047	4.7470	3.0774	2.5174	5.4076	5.1101	2.5544	3.1072	7.3980	7.0028	6.7742	4.8990	4.4291	4.7715
H16	2.7851	2.1635	4.2127	1.1066	5.2302	2.1633	6.6245	2.7746	7.7381	2.5559	3.1089	2.5174	3.0774	4.7470	4.4047		1.7699	5.4095	5.1118	3.0748	2.5149	6.7457	6.9738	3.7884	3.1348	2.5840	8.7074	7.6958	7.8978
H17	2.7851	2.1635	4.2127	1.1066	5.2302	2.1633	6.6245	2.7746	7.7381	3.1089	2.5559	3.0774	2.5174	4.4047	4.7470	1.7699		5.1118	5.4095	2.5149	3.0748	6.9738	6.7457	3.7884	2.5840	3.1348	8.7074	7.8978	7.6958
H18	2.7851	4.2127	2.1635	5.2302	1.1066	6.6245	2.1633	7.7381	2.7746	3.1089	2.5559	4.7470	4.4047	2.5174	3.0774	5.4095	5.1118		1.7699	6.7457	6.9738	3.0748	2.5149	8.7074	7.6958	7.8978	3.7884	3.1348	2.5840
H19	2.7851	4.2127	2.1635	5.2302	1.1066	6.6245	2.1633	7.7381	2.7746	2.5559	3.1089	4.4047	4.7470	3.0774	2.5174	5.1118	5.4095	1.7699		6.9738	6.7457	2.5149	3.0748	8.7074	7.8978	7.6958	3.7884	2.5840	3.1348
H20	4.2102	2.7828	5.2283	2.1607	6.6218	1.1053	7.7462	2.1674	9.1068	4.7445	4.4023	3.1072	2.5544	5.1101	5.4076	3.0748	2.5149	6.7457	6.9738		1.7683	7.8658	7.6644	2.5165	2.5305	3.0904	9.9245	9.3989	9.2300
H21	4.2102	2.7828	5.2283	2.1607	6.6218	1.1053	7.7462	2.1674	9.1068	4.4023	4.7445	2.5544	3.1072	5.4076	5.1101	2.5149	3.0748	6.9738	6.7457	1.7683		7.6644	7.8658	2.5165	3.0904	2.5305	9.9245	9.2300	9.3989
H22	4.2102	5.2283	2.7828	6.6218	2.1607	7.7462	1.1053	9.1068	2.1674	4.4023	4.7445	5.1101	5.4076	3.1072	2.5544	6.7457	6.9738	3.0748	2.5149	7.8658	7.6644		1.7683	9.9245	9.3989	9.2300	2.5165	2.5305	3.0904
H23	4.2102	5.2283	2.7828	6.6218	2.1607	7.7462	1.1053	9.1068	2.1674	4.7445	4.4023	5.4076	5.1101	2.5544	3.1072	6.9738	6.7457	2.5149	3.0748	7.6644	7.8658	1.7683		9.9245	9.2300	9.3989	2.5165	3.0904	2.5305
H24	6.0431	4.7399	7.2940	3.5097	8.5899	2.1897	9.8497	1.1015	11.1336	6.2091	6.2091	4.8990	4.8990	7.3980	7.3980	3.7884	3.7884	8.7074	8.7074	2.5165	2.5165	9.9245	9.9245		1.7814	1.7814	12.0246	11.2599	11.2599
H25	5.2585	4.2390	6.6517	2.8124	7.7755	2.1805	9.1431	1.1026	10.3029	5.4377	5.1399	4.7715	4.4291	6.7742	7.0028	3.1348	2.5840	7.6958	7.8978	2.5305	3.0904	9.3989	9.2300	1.7814		1.7797	11.2599	10.4328	10.2799
H26	5.2585	4.2390	6.6517	2.8124	7.7755	2.1805	9.1431	1.1026	10.3029	5.1399	5.4377	4.4291	4.7715	7.0028	6.7742	2.5840	3.1348	7.8978	7.6958	3.0904	2.5305	9.2300	9.3989	1.7814	1.7797		11.2599	10.2799	10.4328
H27	6.0431	7.2940	4.7399	8.5899	3.5097	9.8497	2.1897	11.1336	1.1015	6.2091	6.2091	7.3980	7.3980	4.8990	4.8990	8.7074	8.7074	3.7884	3.7884	9.9245	9.9245	2.5165	2.5165	12.0246	11.2599	11.2599		1.7814	1.7814
H28	5.2585	6.6517	4.2390	7.7755	2.8124	9.1431	2.1805	10.3029	1.1026	5.1399	5.4377	6.7742	7.0028	4.7715	4.4291	7.6958	7.8978	3.1348	2.5840	9.3989	9.2300	2.5305	3.0904	11.2599	10.4328	10.2799	1.7814		1.7797
H29	5.2585	6.6517	4.2390	7.7755	2.8124	9.1431	2.1805	10.3029	1.1026	5.4377	5.1399	7.0028	6.7742	4.4291	4.7715	7.8978	7.6958	2.5840	3.1348	9.2300	9.3989	3.0904	2.5305	11.2599	10.2799	10.4328	1.7814	1.7797

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.332	C1	C2	H12	109.246
C1	C2	H13	109.246	C1	C3	C5	113.332
C1	C3	H14	109.246	C1	C3	H15	109.246
C2	C1	C3	113.333	C2	C1	H10	109.256
C2	C1	H11	109.256	C2	C4	C6	113.388
C2	C4	H16	109.265	C2	C4	H17	109.265
C3	C1	H10	109.256	C3	C1	H11	109.256
C3	C5	C7	113.388	C3	C5	H18	109.265
C3	C5	H19	109.265	C4	C2	H12	109.265
C4	C2	H13	109.265	C4	C6	C8	112.817
C4	C6	H20	109.110	C4	C6	H21	109.110
C5	C3	H14	109.265	C5	C3	H15	109.265
C5	C7	C9	112.817	C5	C7	H22	109.110
C5	C7	H23	109.110	C6	C4	H16	109.235
C6	C4	H17	109.235	C6	C8	H24	111.658
C6	C8	H25	110.860	C6	C8	H26	110.860
C7	C5	H14	96.449	C7	C5	H15	96.449
C7	C9	H27	111.658	C7	C9	H28	110.860
C7	C9	H29	110.860	C8	C6	H20	109.671
C8	C6	H21	109.671	C9	C7	H22	109.671
C9	C7	H23	109.671	H10	C1	H11	106.240
H12	C2	H13	106.241	H14	C3	H15	106.241
H16	C4	H17	106.202	H18	C5	H19	106.202
H20	C6	H21	106.247	H22	C7	H23	106.247
H24	C8	H25	107.843	H24	C8	H26	107.843
H25	C8	H26	107.612	H27	C9	H28	107.843
H27	C9	H29	107.843	H28	C9	H29	107.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)