CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-276.412747
Energy at 298.15K	-276.430313
HF Energy	-276.412747
Nuclear repulsion energy	319.734892

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	2993	34.08
2	A	3124	2987	41.02
3	A	3119	2982	69.48
4	A	3116	2979	42.60
5	A	3110	2973	66.79
6	A	3105	2968	8.96
7	A	3091	2955	47.98
8	A	3069	2934	4.08
9	A	3056	2922	12.39
10	A	3048	2914	35.57
11	A	3045	2911	60.87
12	A	3042	2908	29.51
13	A	3036	2903	33.17
14	A	3033	2900	16.90
15	A	3025	2892	13.96
16	A	3016	2883	7.65
17	A	1526	1459	6.92
18	A	1525	1457	14.96
19	A	1516	1449	2.25
20	A	1514	1447	1.43
21	A	1507	1440	0.92
22	A	1504	1438	1.31
23	A	1503	1437	8.45
24	A	1498	1432	1.45
25	A	1487	1421	0.33
26	A	1435	1372	5.67
27	A	1422	1360	5.77
28	A	1417	1354	8.38
29	A	1414	1352	0.56
30	A	1391	1330	3.81
31	A	1381	1320	1.19
32	A	1348	1289	0.10
33	A	1337	1278	0.32
34	A	1324	1266	0.63
35	A	1285	1228	0.17
36	A	1262	1206	1.03
37	A	1215	1161	0.61
38	A	1208	1155	2.82
39	A	1181	1129	1.36
40	A	1103	1054	2.48
41	A	1088	1040	0.19
42	A	1058	1011	0.25
43	A	1043	997	0.84
44	A	983	940	0.17
45	A	971	928	0.47
46	A	942	901	1.46
47	A	925	885	1.85
48	A	915	875	1.53
49	A	839	802	0.80
50	A	801	766	0.18
51	A	755	722	3.26
52	A	489	468	0.23
53	A	448	428	0.03
54	A	418	399	0.07
55	A	318	304	0.01
56	A	311	297	0.03
57	A	273	261	0.00
58	A	255	244	0.00
59	A	244	233	0.00
60	A	161	154	0.01
61	A	135	129	0.01
62	A	108	104	0.00
63	A	82	79	0.01

Unscaled Zero Point Vibrational Energy (zpe) 48014.4 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 45901.8 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-pVTZ

A	B	C
0.20536	0.03360	0.03052

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.787	-0.941	-0.092
C2	-1.634	0.032	-0.333
C3	-0.325	-0.509	0.261
C4	0.954	0.145	-0.257
C5	2.229	-0.434	0.347
C6	3.503	0.215	-0.178
C7	-1.983	1.415	0.213
H8	-3.723	-0.563	-0.509
H9	-2.589	-1.914	-0.546
H10	-2.939	-1.097	0.979
H11	-1.493	0.125	-1.417
H12	-0.368	-0.400	1.351
H13	-0.263	-1.585	0.063
H14	0.994	0.036	-1.347
H15	0.931	1.220	-0.056
H16	2.185	-0.326	1.436
H17	2.259	-1.510	0.148
H18	4.398	-0.220	0.272
H19	3.587	0.096	-1.260
H20	3.514	1.287	0.036
H21	-2.137	1.369	1.295
H22	-1.198	2.148	0.019
H23	-2.903	1.796	-0.236

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		1.5275	2.5238	3.8979	5.0601	6.3957	2.5076	1.0926	1.0920	1.0936	2.1363	2.8681	2.6088	4.1007	4.3002	5.2372	5.0834	7.2298	6.5624	6.6842	2.7711	3.4745	2.7430
C2	1.5275		1.5355	2.5907	3.9495	5.1424	1.5274	2.1800	2.1784	2.1682	1.0973	2.1506	2.1563	2.8161	2.8401	4.2234	4.2146	6.0671	5.3031	5.3114	2.1654	2.1884	2.1752
C3	2.5238	1.5355		1.5268	2.5566	3.9209	2.5406	3.4848	2.7836	2.7742	2.1402	1.0966	1.0957	2.1495	2.1610	2.7774	2.7737	4.7320	4.2412	4.2446	2.8068	2.8070	3.4936
C4	3.8979	2.5907	1.5268		1.5252	2.5519	3.2341	4.7369	4.1073	4.2692	2.7073	2.1518	2.1392	1.0958	1.0946	2.1455	2.1466	3.5039	2.8189	2.8191	3.6685	2.9526	4.1949
C5	5.0601	3.9495	2.5566	1.5252		1.5233	4.6022	6.0149	5.1183	5.2490	4.1561	2.7846	2.7600	2.1482	2.1410	1.0951	1.0951	2.1809	2.1701	2.1701	4.8177	4.3032	5.6255
C6	6.3957	5.1424	3.9209	2.5519	1.5233		5.6297	7.2759	6.4638	6.6759	5.1480	4.2074	4.1817	2.7744	2.7644	2.1527	2.1520	1.0918	1.0925	1.0925	5.9423	5.0868	6.5982
C7	2.5076	1.5274	2.5406	3.2341	4.6022	5.6297		2.7317	3.4679	2.7951	2.1362	2.6834	3.4615	3.6328	2.9331	4.6797	5.1537	6.5877	5.9113	5.5019	1.0936	1.0910	1.0919
H8	1.0926	2.1800	3.4848	4.7369	6.0149	7.2759	2.7317		1.7649	1.7647	2.5048	3.8400	3.6529	4.8281	5.0049	6.2246	6.0925	8.1661	7.3788	7.4902	3.0824	3.7420	2.5127
H9	1.0920	2.1784	2.7836	4.1073	5.1183	6.4638	3.4679	1.7649		1.7651	2.4733	3.2897	2.4260	4.1564	4.7386	5.4070	4.9137	7.2355	6.5341	6.9159	3.7906	4.3302	3.7365
H10	1.0936	2.1682	2.7742	4.2692	5.2490	6.6759	2.7951	1.7647	1.7651		3.0541	2.6901	2.8703	4.7075	4.6284	5.2021	5.2808	7.4235	7.0027	6.9443	2.6123	3.8055	3.1385
H11	2.1363	1.0973	2.1402	2.7073	4.1561	5.1480	2.1362	2.5048	2.4733	3.0541		3.0339	2.5738	2.4888	2.9880	4.6760	4.3814	6.1376	5.0825	5.3414	3.0523	2.4984	2.4852
H12	2.8681	2.1506	1.0966	2.1518	2.7846	4.2074	2.6834	3.8400	3.2897	2.6901	3.0339		1.7534	3.0533	2.5087	2.5553	3.0956	4.8900	4.7656	4.4326	2.5025	2.9926	3.7108
H13	2.6088	2.1563	1.0957	2.1392	2.7600	4.1817	3.4615	3.6529	2.4260	2.8703	2.5738	1.7534		2.4888	3.0516	3.0764	2.5251	4.8617	4.4051	4.7454	3.7085	3.8482	4.2998
H14	4.1007	2.8161	2.1495	1.0958	2.1482	2.7744	3.6328	4.8281	4.1564	4.7075	2.4888	3.0533	2.4888		1.7534	3.0483	2.4949	3.7782	2.5959	3.1354	4.3075	3.3362	4.4172
H15	4.3002	2.8401	2.1610	1.0946	2.1410	2.7644	2.9331	5.0049	4.7386	4.6284	2.9880	2.5087	3.0516	1.7534		2.4876	3.0435	3.7686	3.1261	2.5858	3.3553	2.3235	3.8808
H16	5.2372	4.2234	2.7774	2.1455	1.0951	2.1527	4.6797	6.2246	5.4070	5.2021	4.6760	2.5553	3.0764	3.0483	2.4876		1.7516	2.5028	3.0682	2.5154	4.6444	4.4238	5.7604
H17	5.0834	4.2146	2.7737	2.1466	1.0951	2.1520	5.1537	6.0925	4.9137	5.2808	4.3814	3.0956	2.5251	2.4949	3.0435	1.7516		2.5011	2.5151	3.0678	5.3788	5.0349	6.1420
H18	7.2298	6.0671	4.7320	3.5039	2.1809	1.0918	6.5877	8.1661	7.2355	7.4235	6.1376	4.8900	4.8617	3.7782	3.7686	2.5028	2.5011		1.7619	1.7625	6.8027	6.0817	7.5909
H19	6.5624	5.3031	4.2412	2.8189	2.1701	1.0925	5.9113	7.3788	6.5341	7.0027	5.0825	4.7656	4.4051	2.5959	3.1261	3.0682	2.5151	1.7619		1.7618	6.3967	5.3618	6.7867
H20	6.6842	5.3114	4.2446	2.8191	2.1701	1.0925	5.5019	7.4902	6.9159	6.9443	5.3414	4.4326	4.7454	3.1354	2.5858	2.5154	3.0678	1.7625	1.7618		5.7904	4.7905	6.4428
H21	2.7711	2.1654	2.8068	3.6685	4.8177	5.9423	1.0936	3.0824	3.7906	2.6123	3.0523	2.5025	3.7085	4.3075	3.3553	4.6444	5.3788	6.8027	6.3967	5.7904		1.7649	1.7644
H22	3.4745	2.1884	2.8070	2.9526	4.3032	5.0868	1.0910	3.7420	4.3302	3.8055	2.4984	2.9926	3.8482	3.3362	2.3235	4.4238	5.0349	6.0817	5.3618	4.7905	1.7649		1.7589
H23	2.7430	2.1752	3.4936	4.1949	5.6255	6.5982	1.0919	2.5127	3.7365	3.1385	2.4852	3.7108	4.2998	4.4172	3.8808	5.7604	6.1420	7.5909	6.7867	6.4428	1.7644	1.7589

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	110.972	C1	C2	C7	110.340
C1	C2	H11	107.832	C2	C1	H8	111.540
C2	C1	H9	111.444	C2	C1	H10	110.541
C2	C3	C4	115.563	C2	C3	H12	108.434
C2	C3	H13	108.921	C2	C7	H21	110.316
C2	C7	H22	112.317	C2	C7	H23	111.201
C3	C2	C7	112.092	C3	C2	H11	107.596
C3	C4	C5	113.791	C3	C4	H14	108.984
C3	C4	H15	109.952	C4	C3	H12	109.117
C4	C3	H13	108.187	C4	C5	C6	113.665
C4	C5	H16	108.823	C4	C5	H17	108.900
C5	C4	H14	108.991	C5	C4	H15	108.500
C5	C6	H18	111.957	C5	C6	H19	111.043
C5	C6	H20	111.047	C6	C5	H16	109.513
C6	C5	H17	109.461	C7	C2	H11	107.825
H8	C1	H9	107.774	H8	C1	H10	107.645
H9	C1	H10	107.723	H12	C3	H13	106.223
H14	C4	H15	106.355	H16	C5	H17	106.208
H18	C6	H19	107.532	H18	C6	H20	107.581
H19	C6	H20	107.474	H21	C7	H22	107.778
H21	C7	H23	107.672	H22	C7	H23	107.362

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.295
2	C	-0.052
3	C	-0.176
4	C	-0.180
5	C	-0.162
6	C	-0.280
7	C	-0.308
8	H	0.093
9	H	0.092
10	H	0.087
11	H	0.095
12	H	0.091
13	H	0.092
14	H	0.088
15	H	0.092
16	H	0.087
17	H	0.087
18	H	0.093
19	H	0.084
20	H	0.084
21	H	0.089
22	H	0.101
23	H	0.097

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

	x	y	z	Total
	0.032	-0.030	-0.081	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.312	-0.382	0.359
y	-0.382	-48.885	0.303
z	0.359	0.303	-47.865

Traceless
	x	y	z
x	-0.937	-0.382	0.359
y	-0.382	-0.297	0.303
z	0.359	0.303	1.234

Polar
3z²-r²	2.467
x²-y²	-0.427
xy	-0.382
xz	0.359
yz	0.303

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

	x	y	z
x	14.951	0.113	-0.026
y	0.113	12.154	-0.071
z	-0.026	-0.071	11.183

<r²> (average value of r²) Å²

<r²>	382.056
(<r²>)^1/2	19.546

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

using model chemistry: wB97X-D/cc-pVTZ

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-pVTZ

States and conformations

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