CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-276.408719
Energy at 298.15K	-276.426247
HF Energy	-276.408719
Nuclear repulsion energy	319.488957

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	2995	34.36
2	A	3129	2988	41.40
3	A	3125	2984	70.96
4	A	3121	2980	44.36
5	A	3115	2975	65.46
6	A	3110	2970	10.96
7	A	3097	2958	46.56
8	A	3075	2937	3.98
9	A	3062	2924	11.39
10	A	3051	2914	33.57
11	A	3049	2912	63.61
12	A	3046	2909	27.78
13	A	3039	2902	37.22
14	A	3038	2902	10.33
15	A	3029	2893	15.35
16	A	3020	2884	7.83
17	A	1525	1457	5.92
18	A	1525	1456	19.19
19	A	1515	1447	2.33
20	A	1514	1445	2.24
21	A	1507	1439	0.97
22	A	1505	1438	6.41
23	A	1505	1437	4.76
24	A	1499	1432	1.57
25	A	1489	1422	0.35
26	A	1435	1371	6.59
27	A	1424	1360	7.26
28	A	1419	1355	0.31
29	A	1419	1355	9.91
30	A	1394	1331	3.72
31	A	1382	1320	0.84
32	A	1350	1289	0.15
33	A	1340	1279	0.39
34	A	1327	1267	0.67
35	A	1287	1229	0.04
36	A	1263	1206	0.98
37	A	1215	1160	0.56
38	A	1208	1153	2.97
39	A	1181	1128	1.41
40	A	1105	1055	2.83
41	A	1088	1039	0.19
42	A	1059	1012	0.28
43	A	1045	998	0.91
44	A	983	939	0.15
45	A	970	926	0.42
46	A	945	902	1.49
47	A	929	887	1.96
48	A	917	875	1.62
49	A	840	802	0.79
50	A	803	767	0.16
51	A	755	721	2.95
52	A	491	469	0.20
53	A	450	430	0.03
54	A	419	400	0.08
55	A	319	304	0.01
56	A	311	297	0.03
57	A	266	254	0.01
58	A	253	242	0.00
59	A	241	230	0.00
60	A	159	152	0.01
61	A	133	127	0.00
62	A	102	97	0.01
63	A	82	78	0.01

Unscaled Zero Point Vibrational Energy (zpe) 48065.3 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 45902.4 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/TZVP

A	B	C
0.20503	0.03357	0.03048

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.789	-0.942	-0.093
C2	-1.635	0.032	-0.332
C3	-0.326	-0.510	0.262
C4	0.954	0.145	-0.256
C5	2.232	-0.435	0.346
C6	3.507	0.216	-0.178
C7	-1.985	1.417	0.213
H8	-3.727	-0.564	-0.510
H9	-2.591	-1.916	-0.546
H10	-2.943	-1.099	0.980
H11	-1.494	0.124	-1.418
H12	-0.369	-0.402	1.353
H13	-0.265	-1.586	0.062
H14	0.994	0.038	-1.347
H15	0.932	1.221	-0.052
H16	2.189	-0.330	1.437
H17	2.262	-1.512	0.144
H18	4.403	-0.221	0.270
H19	3.590	0.099	-1.262
H20	3.519	1.288	0.039
H21	-2.139	1.372	1.296
H22	-1.199	2.150	0.019
H23	-2.905	1.799	-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		1.5288	2.5260	3.9015	5.0654	6.4021	2.5105	1.0937	1.0932	1.0947	2.1379	2.8706	2.6103	4.1039	4.3044	5.2432	5.0884	7.2372	6.5688	6.6914	2.7751	3.4782	2.7465
C2	1.5288		1.5369	2.5933	3.9538	5.1478	1.5287	2.1822	2.1805	2.1703	1.0984	2.1528	2.1575	2.8179	2.8432	4.2288	4.2188	6.0735	5.3082	5.3176	2.1677	2.1903	2.1774
C3	2.5260	1.5369		1.5283	2.5599	3.9253	2.5431	3.4882	2.7859	2.7770	2.1418	1.0976	1.0967	2.1513	2.1627	2.7811	2.7772	4.7374	4.2460	4.2496	2.8102	2.8097	3.4972
C4	3.9015	2.5933	1.5283		1.5267	2.5546	3.2369	4.7416	4.1110	4.2735	2.7099	2.1539	2.1413	1.0968	1.0956	2.1478	2.1483	3.5076	2.8219	2.8226	3.6718	2.9547	4.1986
C5	5.0654	3.9538	2.5599	1.5267		1.5246	4.6075	6.0213	5.1230	5.2552	4.1598	2.7888	2.7635	2.1501	2.1430	1.0962	1.0962	2.1831	2.1722	2.1722	4.8240	4.3079	5.6317
C6	6.4021	5.1478	3.9253	2.5546	1.5246		5.6353	7.2833	6.4699	6.6833	5.1528	4.2127	4.1867	2.7774	2.7672	2.1544	2.1539	1.0930	1.0937	1.0936	5.9487	5.0915	6.6046
C7	2.5105	1.5287	2.5431	3.2369	4.6075	5.6353		2.7353	3.4717	2.7988	2.1380	2.6872	3.4645	3.6341	2.9356	4.6869	5.1593	6.5949	5.9159	5.5080	1.0947	1.0921	1.0931
H8	1.0937	2.1822	3.4882	4.7416	6.0213	7.2833	2.7353		1.7664	1.7665	2.5070	3.8440	3.6553	4.8318	5.0104	6.2321	6.0983	8.1744	7.3857	7.4986	3.0870	3.7465	2.5166
H9	1.0932	2.1805	2.7859	4.1110	5.1230	6.4699	3.4717	1.7664		1.7669	2.4752	3.2922	2.4269	4.1600	4.7431	5.4121	4.9177	7.2421	6.5404	6.9231	3.7956	4.3344	3.7408
H10	1.0947	2.1703	2.7770	4.2735	5.2552	6.6833	2.7988	1.7665	1.7669		3.0568	2.6927	2.8729	4.7117	4.6327	5.2089	5.2874	7.4319	7.0102	6.9520	2.6168	3.8101	3.1428
H11	2.1379	1.0984	2.1418	2.7099	4.1598	5.1528	2.1380	2.5070	2.4752	3.0568		3.0367	2.5746	2.4899	2.9921	4.6811	4.3841	6.1432	5.0866	5.3478	3.0554	2.5004	2.4874
H12	2.8706	2.1528	1.0976	2.1539	2.7888	4.2127	2.6872	3.8440	3.2922	2.6927	3.0367		1.7551	3.0561	2.5105	2.5598	3.1006	4.8963	4.7713	4.4378	2.5068	2.9969	3.7156
H13	2.6103	2.1575	1.0967	2.1413	2.7635	4.1867	3.4645	3.6553	2.4269	2.8729	2.5746	1.7551		2.4913	3.0543	3.0799	2.5285	4.8674	4.4107	4.7510	3.7130	3.8515	4.3035
H14	4.1039	2.8179	2.1513	1.0968	2.1501	2.7774	3.6341	4.8318	4.1600	4.7117	2.4899	3.0561	2.4913		1.7551	3.0512	2.4965	3.7822	2.5989	3.1397	4.3100	3.3363	4.4192
H15	4.3044	2.8432	2.1627	1.0956	2.1430	2.7672	2.9356	5.0104	4.7431	4.6327	2.9921	2.5105	3.0543	1.7551		2.4902	3.0461	3.7726	3.1291	2.5891	3.3574	2.3254	3.8845
H16	5.2432	4.2288	2.7811	2.1478	1.0962	2.1544	4.6869	6.2321	5.4121	5.2089	4.6811	2.5598	3.0799	3.0512	2.4902		1.7534	2.5050	3.0710	2.5174	4.6524	4.4309	5.7686
H17	5.0884	4.2188	2.7772	2.1483	1.0962	2.1539	5.1593	6.0983	4.9177	5.2874	4.3841	3.1006	2.5285	2.4965	3.0461	1.7534		2.5034	2.5175	3.0707	5.3861	5.0398	6.1482
H18	7.2372	6.0735	4.7374	3.5076	2.1831	1.0930	6.5949	8.1744	7.2421	7.4319	6.1432	4.8963	4.8674	3.7822	3.7726	2.5050	2.5034		1.7638	1.7641	6.8110	6.0882	7.5989
H19	6.5688	5.3082	4.2460	2.8219	2.1722	1.0937	5.9159	7.3857	6.5404	7.0102	5.0866	4.7713	4.4107	2.5989	3.1291	3.0710	2.5175	1.7638		1.7637	6.4025	5.3650	6.7918
H20	6.6914	5.3176	4.2496	2.8226	2.1722	1.0936	5.5080	7.4986	6.9231	6.9520	5.3478	4.4378	4.7510	3.1397	2.5891	2.5174	3.0707	1.7641	1.7637		5.7965	4.7957	6.4498
H21	2.7751	2.1677	2.8102	3.6718	4.8240	5.9487	1.0947	3.0870	3.7956	2.6168	3.0554	2.5068	3.7130	4.3100	3.3574	4.6524	5.3861	6.8110	6.4025	5.7965		1.7665	1.7662
H22	3.4782	2.1903	2.8097	2.9547	4.3079	5.0915	1.0921	3.7465	4.3344	3.8101	2.5004	2.9969	3.8515	3.3363	2.3254	4.4309	5.0398	6.0882	5.3650	4.7957	1.7665		1.7605
H23	2.7465	2.1774	3.4972	4.1986	5.6317	6.6046	1.0931	2.5166	3.7408	3.1428	2.4874	3.7156	4.3035	4.4192	3.8845	5.7686	6.1482	7.5989	6.7918	6.4498	1.7662	1.7605

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	110.971	C1	C2	C7	110.387
C1	C2	H11	107.805	C2	C1	H8	111.560
C2	C1	H9	111.447	C2	C1	H10	110.546
C2	C3	C4	115.575	C2	C3	H12	108.450
C2	C3	H13	108.868	C2	C7	H21	110.343
C2	C7	H22	112.312	C2	C7	H23	111.213
C3	C2	C7	112.111	C3	C2	H11	107.566
C3	C4	C5	113.845	C3	C4	H14	108.964
C3	C4	H15	109.928	C4	C3	H12	109.125
C4	C3	H13	108.199	C4	C5	C6	113.694
C4	C5	H16	108.834	C4	C5	H17	108.875
C5	C4	H14	108.977	C5	C4	H15	108.491
C5	C6	H18	111.961	C5	C6	H19	111.047
C5	C6	H20	111.052	C6	C5	H16	109.493
C6	C5	H17	109.455	C7	C2	H11	107.813
H8	C1	H9	107.747	H8	C1	H10	107.646
H9	C1	H10	107.718	H12	C3	H13	106.229
H14	C4	H15	106.365	H16	C5	H17	106.218
H18	C6	H19	107.528	H18	C6	H20	107.563
H19	C6	H20	107.482	H21	C7	H22	107.767
H21	C7	H23	107.668	H22	C7	H23	107.343

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.375
2	C	-0.042
3	C	-0.228
4	C	-0.242
5	C	-0.199
6	C	-0.359
7	C	-0.409
8	H	0.126
9	H	0.120
10	H	0.112
11	H	0.119
12	H	0.109
13	H	0.112
14	H	0.105
15	H	0.115
16	H	0.107
17	H	0.109
18	H	0.126
19	H	0.111
20	H	0.111
21	H	0.113
22	H	0.135
23	H	0.126

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

	x	y	z	Total
	0.033	-0.034	-0.083	0.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.360	-0.365	0.371
y	-0.365	-49.035	0.300
z	0.371	0.300	-48.050

Traceless
	x	y	z
x	-0.818	-0.365	0.371
y	-0.365	-0.330	0.300
z	0.371	0.300	1.148

Polar
3z²-r²	2.296
x²-y²	-0.325
xy	-0.365
xz	0.371
yz	0.300

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

	x	y	z
x	14.590	0.087	-0.025
y	0.087	12.030	-0.044
z	-0.025	-0.044	11.213

<r²> (average value of r²) Å²

<r²>	382.573
(<r²>)^1/2	19.559

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

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

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