CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-276.342992
Energy at 298.15K	-276.360522
HF Energy	-276.342992
Nuclear repulsion energy	318.672374

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	2996	36.75
2	A	3137	2989	43.51
3	A	3133	2984	70.66
4	A	3130	2981	46.28
5	A	3123	2975	67.59
6	A	3118	2971	13.62
7	A	3103	2956	57.06
8	A	3082	2935	4.09
9	A	3067	2922	12.75
10	A	3055	2910	32.35
11	A	3051	2906	75.54
12	A	3050	2905	33.94
13	A	3042	2898	39.76
14	A	3041	2896	17.91
15	A	3031	2887	20.99
16	A	3022	2879	11.40
17	A	1528	1456	18.03
18	A	1526	1453	7.79
19	A	1518	1446	3.48
20	A	1515	1443	1.83
21	A	1510	1438	1.12
22	A	1508	1437	8.73
23	A	1507	1436	3.47
24	A	1501	1430	1.60
25	A	1490	1420	0.34
26	A	1438	1370	7.37
27	A	1427	1360	8.53
28	A	1422	1355	2.97
29	A	1422	1355	7.46
30	A	1393	1327	3.53
31	A	1379	1314	1.03
32	A	1347	1283	0.20
33	A	1337	1273	0.43
34	A	1324	1261	0.73
35	A	1283	1222	0.15
36	A	1260	1200	1.09
37	A	1213	1155	0.69
38	A	1207	1150	2.39
39	A	1180	1124	1.39
40	A	1104	1052	2.72
41	A	1091	1039	0.18
42	A	1060	1009	0.27
43	A	1044	994	0.98
44	A	983	936	0.17
45	A	971	925	0.50
46	A	942	897	1.53
47	A	926	882	2.19
48	A	916	872	1.53
49	A	840	800	0.77
50	A	801	763	0.22
51	A	753	717	2.74
52	A	490	467	0.24
53	A	450	429	0.02
54	A	420	400	0.07
55	A	319	303	0.02
56	A	311	296	0.04
57	A	269	256	0.01
58	A	256	243	0.00
59	A	242	231	0.01
60	A	159	151	0.01
61	A	133	127	0.01
62	A	101	96	0.00
63	A	82	79	0.01

Unscaled Zero Point Vibrational Energy (zpe) 48112.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 45831.8 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 wB97X-D/cc-pVDZ

A	B	C
0.20400	0.03340	0.03032

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.797	-0.946	-0.092
C2	-1.641	0.032	-0.333
C3	-0.326	-0.510	0.261
C4	0.958	0.146	-0.257
C5	2.239	-0.436	0.347
C6	3.519	0.216	-0.178
C7	-1.995	1.420	0.213
H8	-3.738	-0.569	-0.510
H9	-2.598	-1.922	-0.547
H10	-2.951	-1.104	0.983
H11	-1.501	0.125	-1.421
H12	-0.369	-0.404	1.356
H13	-0.264	-1.589	0.061
H14	0.998	0.039	-1.350
H15	0.937	1.225	-0.053
H16	2.196	-0.330	1.440
H17	2.269	-1.515	0.144
H18	4.416	-0.222	0.272
H19	3.604	0.099	-1.264
H20	3.532	1.291	0.040
H21	-2.149	1.376	1.299
H22	-1.210	2.158	0.018
H23	-2.918	1.801	-0.238

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.5330	2.5336	3.9143	5.0809	6.4221	2.5170	1.0962	1.0957	1.0972	2.1429	2.8784	2.6182	4.1179	4.3194	5.2590	5.1038	7.2586	6.5905	6.7132	2.7831	3.4877	2.7531
C2	1.5330		1.5413	2.6031	3.9670	5.1654	1.5331	2.1886	2.1866	2.1763	1.1013	2.1585	2.1637	2.8288	2.8546	4.2425	4.2326	6.0928	5.3273	5.3365	2.1740	2.1973	2.1834
C3	2.5336	1.5413		1.5326	2.5679	3.9374	2.5519	3.4983	2.7945	2.7859	2.1479	1.1004	1.0996	2.1571	2.1691	2.7900	2.7860	4.7512	4.2594	4.2630	2.8209	2.8209	3.5078
C4	3.9143	2.6031	1.5326		1.5308	2.5625	3.2503	4.7572	4.1243	4.2871	2.7212	2.1595	2.1463	1.0996	1.0983	2.1535	2.1541	3.5174	2.8311	2.8317	3.6863	2.9704	4.2145
C5	5.0809	3.9670	2.5679	1.5308		1.5288	4.6247	6.0397	5.1387	5.2711	4.1748	2.7965	2.7708	2.1555	2.1479	1.0988	1.0988	2.1889	2.1781	2.1782	4.8421	4.3278	5.6513
C6	6.4221	5.1654	3.9374	2.5625	1.5288		5.6568	7.3065	6.4901	6.7038	5.1722	4.2247	4.1981	2.7854	2.7745	2.1596	2.1592	1.0955	1.0961	1.0961	5.9706	5.1153	6.6288
C7	2.5170	1.5331	2.5519	3.2503	4.6247	5.6568		2.7423	3.4808	2.8070	2.1432	2.6973	3.4753	3.6483	2.9502	4.7046	5.1774	6.6183	5.9388	5.5304	1.0972	1.0946	1.0956
H8	1.0962	2.1886	3.4983	4.7572	6.0397	7.3065	2.7423		1.7698	1.7700	2.5133	3.8545	3.6656	4.8487	5.0284	6.2508	6.1166	8.1990	7.4106	7.5237	3.0950	3.7560	2.5226
H9	1.0957	2.1866	2.7945	4.1243	5.1387	6.4901	3.4808	1.7698		1.7705	2.4815	3.3009	2.4350	4.1744	4.7589	5.4283	4.9331	7.2637	6.5621	6.9452	3.8066	4.3469	3.7497
H10	1.0972	2.1763	2.7859	4.2871	5.2711	6.7038	2.8070	1.7700	1.7705		3.0643	2.7009	2.8817	4.7270	4.6488	5.2247	5.3029	7.4535	7.0325	6.9743	2.6258	3.8213	3.1511
H11	2.1429	1.1013	2.1479	2.7212	4.1748	5.1722	2.1432	2.5133	2.4815	3.0643		3.0450	2.5819	2.5018	3.0047	4.6970	4.3997	6.1645	5.1072	5.3683	3.0632	2.5079	2.4932
H12	2.8784	2.1585	1.1004	2.1595	2.7965	4.2247	2.6973	3.8545	3.3009	2.7009	3.0450		1.7587	3.0640	2.5182	2.5675	3.1087	4.9097	4.7853	4.4514	2.5181	3.0096	3.7277
H13	2.6182	2.1637	1.0996	2.1463	2.7708	4.1981	3.4753	3.6656	2.4350	2.8817	2.5819	1.7587		2.4975	3.0621	3.0883	2.5357	4.8803	4.4234	4.7643	3.7258	3.8651	4.3158
H14	4.1179	2.8288	2.1571	1.0996	2.1555	2.7854	3.6483	4.8487	4.1744	4.7270	2.5018	3.0640	2.4975		1.7590	3.0589	2.5034	3.7924	2.6075	3.1487	4.3256	3.3521	4.4358
H15	4.3194	2.8546	2.1691	1.0983	2.1479	2.7745	2.9502	5.0284	4.7589	4.6488	3.0047	2.5182	3.0621	1.7590		2.4964	3.0535	3.7821	3.1379	2.5969	3.3724	2.3418	3.9020
H16	5.2590	4.2425	2.7900	2.1535	1.0988	2.1596	4.7046	6.2508	5.4283	5.2247	4.6970	2.5675	3.0883	3.0589	2.4964		1.7572	2.5109	3.0786	2.5241	4.6706	4.4512	5.7887
H17	5.1038	4.2326	2.7860	2.1541	1.0988	2.1592	5.1774	6.1166	4.9331	5.3029	4.3997	3.1087	2.5357	2.5034	3.0535	1.7572		2.5095	2.5242	3.0784	5.4054	5.0610	6.1685
H18	7.2586	6.0928	4.7512	3.5174	2.1889	1.0955	6.6183	8.1990	7.2637	7.4535	6.1645	4.9097	4.8803	3.7924	3.7821	2.5109	2.5095		1.7673	1.7677	6.8348	6.1140	7.6250
H19	6.5905	5.3273	4.2594	2.8311	2.1781	1.0961	5.9388	7.4106	6.5621	7.0325	5.1072	4.7853	4.4234	2.6075	3.1379	3.0786	2.5242	1.7673		1.7674	6.4260	5.3899	6.8175
H20	6.7132	5.3365	4.2630	2.8317	2.1782	1.0961	5.5304	7.5237	6.9452	6.9743	5.3683	4.4514	4.7643	3.1487	2.5969	2.5241	3.0784	1.7677	1.7674		5.8191	4.8200	6.4753
H21	2.7831	2.1740	2.8209	3.6863	4.8421	5.9706	1.0972	3.0950	3.8066	2.6258	3.0632	2.5181	3.7258	4.3256	3.3724	4.6706	5.4054	6.8348	6.4260	5.8191		1.7701	1.7696
H22	3.4877	2.1973	2.8209	2.9704	4.3278	5.1153	1.0946	3.7560	4.3469	3.8213	2.5079	3.0096	3.8651	3.3521	2.3418	4.4512	5.0610	6.1140	5.3899	4.8200	1.7701		1.7636
H23	2.7531	2.1834	3.5078	4.2145	5.6513	6.6288	1.0956	2.5226	3.7497	3.1511	2.4932	3.7277	4.3158	4.4358	3.9020	5.7887	6.1685	7.6250	6.8175	6.4753	1.7696	1.7636

picture of 2-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.999	C1	C2	C7	110.356
C1	C2	H11	107.744	C2	C1	H8	111.615
C2	C1	H9	111.493	C2	C1	H10	110.576
C2	C3	C4	115.735	C2	C3	H12	108.435
C2	C3	H13	108.878	C2	C7	H21	110.390
C2	C7	H22	112.412	C2	C7	H23	111.229
C3	C2	C7	112.207	C3	C2	H11	107.575
C3	C4	C5	113.910	C3	C4	H14	108.965
C3	C4	H15	109.969	C4	C3	H12	109.101
C4	C3	H13	108.129	C4	C5	C6	113.756
C4	C5	H16	108.846	C4	C5	H17	108.894
C5	C4	H14	108.956	C5	C4	H15	108.440
C5	C6	H18	111.985	C5	C6	H19	111.081
C5	C6	H20	111.086	C6	C5	H16	109.458
C6	C5	H17	109.428	C7	C2	H11	107.763
H8	C1	H9	107.693	H8	C1	H10	107.601
H9	C1	H10	107.679	H12	C3	H13	106.147
H14	C4	H15	106.321	H16	C5	H17	106.180
H18	C6	H19	107.490	H18	C6	H20	107.529
H19	C6	H20	107.455	H21	C7	H22	107.723
H21	C7	H23	107.614	H22	C7	H23	107.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.559
2	C	0.243
3	C	-0.431
4	C	-0.272
5	C	-0.193
6	C	-0.615
7	C	-0.546
8	H	0.151
9	H	0.150
10	H	0.152
11	H	0.139
12	H	0.146
13	H	0.139
14	H	0.144
15	H	0.141
16	H	0.148
17	H	0.147
18	H	0.156
19	H	0.153
20	H	0.153
21	H	0.153
22	H	0.151
23	H	0.151

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.035	-0.026	-0.082	0.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.469	-0.359	0.350
y	-0.359	-49.168	0.307
z	0.350	0.307	-48.183

Traceless
	x	y	z
x	-0.794	-0.359	0.350
y	-0.359	-0.342	0.307
z	0.350	0.307	1.136

Polar
3z²-r²	2.272
x²-y²	-0.301
xy	-0.359
xz	0.350
yz	0.307

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.349	0.072	-0.024
y	0.072	11.902	-0.109
z	-0.024	-0.109	10.991

<r²> (average value of r²) Å²

<r²>	384.480
(<r²>)^1/2	19.608

All results from a given calculation for C₇H₁₆ (2-methylhexane)

using model chemistry: wB97X-D/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
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All results from a given calculation for C7H16 (2-methylhexane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₆ (2-methylhexane)