CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-276.310759
Energy at 298.15K	-276.327967
Nuclear repulsion energy	317.953810

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3017	32.37
2	A	3121	3012	35.95
3	A	3118	3009	37.43
4	A	3114	3005	55.29
5	A	3112	3003	52.15
6	A	3107	2998	6.41
7	A	3079	2971	63.21
8	A	3056	2949	3.00
9	A	3045	2939	7.43
10	A	3035	2929	27.38
11	A	3033	2927	31.14
12	A	3029	2923	47.25
13	A	3026	2920	61.01
14	A	3017	2911	11.82
15	A	3009	2904	16.69
16	A	3004	2899	5.68
17	A	1481	1429	11.93
18	A	1479	1427	2.55
19	A	1474	1422	6.05
20	A	1470	1418	1.04
21	A	1468	1417	6.17
22	A	1464	1413	1.52
23	A	1459	1408	0.34
24	A	1456	1405	1.18
25	A	1448	1397	0.17
26	A	1402	1353	3.13
27	A	1397	1348	2.02
28	A	1393	1344	3.13
29	A	1385	1337	7.13
30	A	1369	1322	4.85
31	A	1352	1305	1.04
32	A	1324	1277	0.17
33	A	1317	1271	0.40
34	A	1304	1258	0.48
35	A	1259	1215	2.27
36	A	1237	1193	1.86
37	A	1190	1149	2.84
38	A	1188	1147	0.29
39	A	1167	1126	1.84
40	A	1093	1055	1.89
41	A	1089	1051	0.06
42	A	1055	1018	0.35
43	A	1030	994	0.83
44	A	966	933	0.58
45	A	954	921	1.07
46	A	918	886	1.70
47	A	910	879	3.01
48	A	905	873	0.13
49	A	835	806	0.96
50	A	785	758	0.26
51	A	738	712	3.73
52	A	476	460	0.31
53	A	434	419	0.05
54	A	404	389	0.08
55	A	303	292	0.01
56	A	296	286	0.03
57	A	255	246	0.00
58	A	247	238	0.00
59	A	224	217	0.01
60	A	144	139	0.01
61	A	126	122	0.01
62	A	81	78	0.01
63	A	58	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47418.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 45759.2 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 B3PW91/cc-pVDZ

A	B	C
0.20341	0.03319	0.03019

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.816	-0.901	-0.040
C2	-1.642	0.031	-0.342
C3	-0.330	-0.567	0.186
C4	0.942	0.185	-0.203
C5	2.221	-0.509	0.260
C6	3.491	0.244	-0.120
C7	-1.913	1.432	0.209
H8	-3.760	-0.506	-0.450
H9	-2.657	-1.904	-0.470
H10	-2.953	-1.024	1.048
H11	-1.551	0.113	-1.443
H12	-0.390	-0.641	1.289
H13	-0.249	-1.607	-0.179
H14	0.972	0.308	-1.302
H15	0.921	1.208	0.214
H16	2.186	-0.642	1.357
H17	2.256	-1.529	-0.164
H18	4.395	-0.282	0.226
H19	3.575	0.363	-1.214
H20	3.506	1.255	0.321
H21	-1.989	1.414	1.310
H22	-1.120	2.146	-0.059
H23	-2.862	1.834	-0.181

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		1.5295	2.5187	3.9151	5.0618	6.4112	2.5145	1.1019	1.1020	1.1037	2.1440	2.7790	2.6660	4.1721	4.2986	5.1998	5.1120	7.2424	6.6194	6.6891	2.8050	3.4880	2.7396
C2	1.5295		1.5354	2.5919	3.9472	5.1425	1.5299	2.1877	2.1888	2.1828	1.1076	2.1636	2.1566	2.7986	2.8742	4.2415	4.2022	6.0715	5.2992	5.3324	2.1825	2.1970	2.1833
C3	2.5187	1.5354		1.5277	2.5532	3.9186	2.5502	3.4887	2.7628	2.7983	2.1458	1.1073	1.1056	2.1622	2.1714	2.7759	2.7810	4.7336	4.2508	4.2484	2.8179	2.8362	3.5089
C4	3.9151	2.5919	1.5277		1.5280	2.5518	3.1426	4.7585	4.1698	4.2653	2.7846	2.1636	2.1521	1.1065	1.1045	2.1600	2.1606	3.5109	2.8259	2.8271	3.5200	2.8487	4.1461
C5	5.0618	3.9472	2.5532	1.5280		1.5250	4.5682	6.0233	5.1264	5.2590	4.1852	2.8095	2.7390	2.1608	2.1547	1.1053	1.1053	2.1855	2.1828	2.1828	4.7468	4.2797	5.6153
C6	6.4112	5.1425	3.9186	2.5518	1.5250		5.5435	7.2974	6.5225	6.6708	5.2142	4.2230	4.1741	2.7832	2.7656	2.1619	2.1623	1.1014	1.1028	1.1028	5.7839	4.9883	6.5499
C7	2.5145	1.5299	2.5502	3.1426	4.5682	5.5435		2.7571	3.4846	2.7962	2.1454	2.7906	3.4870	3.4461	2.8430	4.7352	5.1274	6.5369	5.7693	5.4231	1.1041	1.1007	1.1020
H8	1.1019	2.1877	3.4887	4.7585	6.0233	7.2974	2.7571		1.7801	1.7784	2.5001	3.7947	3.6893	4.8768	5.0286	6.2154	6.1086	8.1857	7.4252	7.5155	3.1494	3.7629	2.5212
H9	1.1020	2.1888	2.7628	4.1698	5.1264	6.5225	3.4846	1.7801		1.7787	2.4974	3.1352	2.4437	4.3310	4.7908	5.3275	4.9366	7.2696	6.6729	6.9702	3.8237	4.3514	3.7547
H10	1.1037	2.1828	2.7983	4.2653	5.2590	6.6708	2.7962	1.7784	1.7787		3.0762	2.6026	3.0257	4.7647	4.5478	5.1617	5.3711	7.4305	7.0459	6.8871	2.6346	3.8259	3.1129
H11	2.1440	1.1076	2.1458	2.7846	4.1852	5.2142	2.1454	2.5001	2.4974	3.0762		3.0627	2.4997	2.5344	3.1705	4.7296	4.3382	6.1878	5.1364	5.4756	3.0768	2.4975	2.5056
H12	2.7790	2.1636	1.1073	2.1636	2.8095	4.2230	2.7906	3.7947	3.1352	2.6026	3.0627		1.7632	3.0773	2.5086	2.5761	3.1458	4.9143	4.7945	4.4390	2.6044	3.1812	3.7952
H13	2.6660	2.1566	1.1056	2.1521	2.7390	4.1741	3.4870	3.6893	2.4437	3.0257	2.4997	1.7632		2.5337	3.0738	3.0364	2.5059	4.8463	4.4241	4.7476	3.7914	3.8550	4.3213
H14	4.1721	2.7986	2.1622	1.1065	2.1608	2.7832	3.4461	4.8768	4.3310	4.7647	2.5344	3.0773	2.5337		1.7638	3.0734	2.5137	3.7942	2.6044	3.1543	4.1013	3.0500	4.2769
H15	4.2986	2.8742	2.1714	1.1045	2.1547	2.7656	2.8430	5.0286	4.7908	4.5478	3.1705	2.5086	3.0738	1.7638		2.5159	3.0688	3.7800	3.1296	2.5876	3.1167	2.2623	3.8548
H16	5.1998	4.2415	2.7759	2.1600	1.1053	2.1619	4.7352	6.2154	5.3275	5.1617	4.7296	2.5761	3.0364	3.0734	2.5159		1.7620	2.5080	3.0900	2.5325	4.6540	4.5502	5.8292
H17	5.1120	4.2022	2.7810	2.1606	1.1053	2.1623	5.1274	6.1086	4.9366	5.3711	4.3382	3.1458	2.5059	2.5137	3.0688	1.7620		2.5069	2.5346	3.0902	5.3717	4.9914	6.1244
H18	7.2424	6.0715	4.7336	3.5109	2.1855	1.1014	6.5369	8.1857	7.2696	7.4305	6.1878	4.9143	4.8463	3.7942	3.7800	2.5080	2.5069		1.7779	1.7779	6.6940	6.0321	7.5703
H19	6.6194	5.2992	4.2508	2.8259	2.1828	1.1028	5.7693	7.4252	6.6729	7.0459	5.1364	4.7945	4.4241	2.6044	3.1296	3.0900	2.5346	1.7779		1.7764	6.1994	5.1526	6.6832
H20	6.6891	5.3324	4.2484	2.8271	2.1828	1.1028	5.4231	7.5155	6.9702	6.8871	5.4756	4.4390	4.7476	3.1543	2.5876	2.5325	3.0902	1.7779	1.7764		5.5856	4.7257	6.4140
H21	2.8050	2.1825	2.8179	3.5200	4.7468	5.7839	1.1041	3.1494	3.8237	2.6346	3.0768	2.6044	3.7914	4.1013	3.1167	4.6540	5.3717	6.6940	6.1994	5.5856		1.7798	1.7785
H22	3.4880	2.1970	2.8362	2.8487	4.2797	4.9883	1.1007	3.7629	4.3514	3.8259	2.4975	3.1812	3.8550	3.0500	2.2623	4.5502	4.9914	6.0321	5.1526	4.7257	1.7798		1.7746
H23	2.7396	2.1833	3.5089	4.1461	5.6153	6.5499	1.1020	2.5212	3.7547	3.1129	2.5056	3.7952	4.3213	4.2769	3.8548	5.8292	6.1244	7.5703	6.6832	6.4140	1.7785	1.7746

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	110.530	C1	C2	C7	110.549
C1	C2	H11	107.713	C2	C1	H8	111.451
C2	C1	H9	111.529	C2	C1	H10	110.944
C2	C3	C4	115.594	C2	C3	H12	108.836
C2	C3	H13	108.386	C2	C7	H21	110.876
C2	C7	H22	112.237	C2	C7	H23	111.063
C3	C2	C7	112.600	C3	C2	H11	107.457
C3	C4	C5	113.347	C3	C4	H14	109.294
C3	C4	H15	110.125	C4	C3	H12	109.360
C4	C3	H13	108.557	C4	C5	C6	113.404
C4	C5	H16	109.165	C4	C5	H17	109.217
C5	C4	H14	109.164	C5	C4	H15	108.803
C5	C6	H18	111.623	C5	C6	H19	111.315
C5	C6	H20	111.319	C6	C5	H16	109.519
C6	C5	H17	109.550	C7	C2	H11	107.783
H8	C1	H9	107.748	H8	C1	H10	107.476
H9	C1	H10	107.494	H12	C3	H13	105.646
H14	C4	H15	105.829	H16	C5	H17	105.696
H18	C6	H19	107.533	H18	C6	H20	107.532
H19	C6	H20	107.299	H21	C7	H22	107.656
H21	C7	H23	107.449	H22	C7	H23	107.343

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.029
2	C	-0.193
3	C	-0.019
4	C	-0.066
5	C	-0.098
6	C	-0.070
7	C	-0.037
8	H	0.033
9	H	0.034
10	H	0.035
11	H	0.017
12	H	0.023
13	H	0.022
14	H	0.027
15	H	0.034
16	H	0.032
17	H	0.032
18	H	0.037
19	H	0.040
20	H	0.040
21	H	0.035
22	H	0.039
23	H	0.035

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

	x	y	z	Total
	0.027	-0.012	-0.062	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.847	-0.308	0.292
y	-0.308	-48.427	0.228
z	0.292	0.228	-47.731

Traceless
	x	y	z
x	-0.768	-0.308	0.292
y	-0.308	-0.138	0.228
z	0.292	0.228	0.907

Polar
3z²-r²	1.813
x²-y²	-0.420
xy	-0.308
xz	0.292
yz	0.228

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

	x	y	z
x	14.183	0.083	-0.000
y	0.083	11.433	-0.050
z	-0.000	-0.050	10.565

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

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