CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-276.149524
Energy at 298.15K	-276.166780
Nuclear repulsion energy	322.769359

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3018	30.17
2	A	3157	3011	79.41
3	A	3154	3008	28.91
4	A	3149	3003	56.71
5	A	3149	3003	20.17
6	A	3148	3002	51.75
7	A	3109	2965	41.56
8	A	3092	2949	23.87
9	A	3074	2932	6.73
10	A	3068	2926	25.61
11	A	3065	2923	40.12
12	A	3064	2922	25.08
13	A	3058	2916	44.14
14	A	3047	2906	43.00
15	A	3033	2892	16.20
16	A	3021	2881	8.27
17	A	1568	1496	8.08
18	A	1555	1483	11.77
19	A	1553	1481	9.35
20	A	1546	1474	6.46
21	A	1544	1473	4.92
22	A	1544	1472	11.52
23	A	1540	1469	0.53
24	A	1536	1464	0.04
25	A	1524	1453	0.31
26	A	1460	1393	11.07
27	A	1459	1392	2.77
28	A	1453	1385	9.96
29	A	1419	1353	0.86
30	A	1409	1344	0.83
31	A	1402	1337	1.65
32	A	1370	1307	0.83
33	A	1353	1290	0.58
34	A	1330	1269	0.19
35	A	1317	1256	0.48
36	A	1290	1230	1.26
37	A	1233	1176	0.06
38	A	1211	1155	4.93
39	A	1204	1148	0.86
40	A	1132	1079	3.74
41	A	1096	1046	3.26
42	A	1081	1031	0.19
43	A	1068	1018	1.12
44	A	1025	978	7.20
45	A	1000	954	3.18
46	A	968	923	3.48
47	A	912	870	1.64
48	A	897	855	1.21
49	A	845	805	0.53
50	A	798	761	5.20
51	A	765	729	2.76
52	A	508	485	0.58
53	A	435	415	0.21
54	A	382	364	0.18
55	A	337	322	0.08
56	A	312	298	0.01
57	A	259	247	0.01
58	A	235	224	0.01
59	A	212	202	0.05
60	A	150	144	0.02
61	A	101	97	0.01
62	A	66	63	0.00
63	A	54	51	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48502.4 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 46256.8 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 B1B95/6-31G

A	B	C
0.19469	0.03651	0.03291

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.129	-0.216
H2	-0.588	0.104	-1.317
C3	-0.760	1.580	0.232
C4	-1.707	-0.773	0.290
C5	0.787	-0.432	0.241
C6	-3.087	-0.423	-0.264
C7	2.010	0.268	-0.354
C8	3.320	-0.410	0.039
H9	-0.745	1.646	1.325
H10	0.030	2.227	-0.155
H11	-1.713	1.986	-0.116
H12	-1.726	-0.732	1.387
H13	-1.469	-1.811	0.026
H14	0.831	-1.497	-0.021
H15	0.838	-0.384	1.339
H16	-3.838	-1.144	0.070
H17	-3.416	0.567	0.062
H18	-3.081	-0.430	-1.358
H19	2.034	1.315	-0.033
H20	1.916	0.284	-1.447
H21	4.183	0.102	-0.393
H22	3.446	-0.418	1.126
H23	3.341	-1.450	-0.303

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.1009	1.5309	1.5376	1.5367	2.5779	2.5862	3.9349	2.1701	2.1836	2.1839	2.1560	2.1517	2.1543	2.1587	3.5196	2.8941	2.8153	2.8667	2.7779	4.7560	4.2692	4.2176
H2	1.1009		2.1457	2.1452	2.1460	2.7623	2.7753	4.1691	3.0628	2.4978	2.4996	3.0499	2.4992	2.5013	3.0533	3.7472	3.1799	2.5498	3.1610	2.5143	4.8603	4.7455	4.3454
C3	1.5309	2.1457		2.5372	2.5377	3.1096	3.1203	4.5443	1.0959	1.0925	1.0925	2.7589	3.4703	3.4734	2.7635	4.1132	2.8476	3.4571	2.8194	3.4152	5.1978	4.7423	5.1270
C4	1.5376	2.1452	2.5372		2.5175	1.5271	3.9132	5.0468	2.8020	3.4957	2.7889	1.0982	1.0971	2.6576	2.7803	2.1742	2.1838	2.1727	4.2967	4.1548	5.9943	5.2332	5.1278
C5	1.5367	2.1460	2.5377	2.5175		3.9063	1.5298	2.5419	2.7991	2.7928	3.4960	2.7776	2.6523	1.0983	1.0993	4.6825	4.3236	4.1855	2.1638	2.1540	3.4966	2.8032	2.8032
C6	2.5779	2.7623	3.1096	1.5271	3.9063		5.1439	6.4144	3.5058	4.0929	2.7771	2.1612	2.1517	4.0696	4.2395	1.0931	1.0929	1.0946	5.4128	5.1895	7.2905	6.6795	6.5096
C7	2.5862	2.7753	3.1203	3.9132	1.5298	5.1439		1.5276	3.5076	2.7921	4.1069	4.2409	4.0700	2.1486	2.1593	6.0307	5.4499	5.2356	1.0953	1.0974	2.1807	2.1742	2.1741
C8	3.9349	4.1691	4.5443	5.0468	2.5419	6.4144	1.5276		4.7335	4.2216	5.5771	5.2330	4.9895	2.7169	2.8018	7.1960	6.8072	6.5523	2.1534	2.1595	1.0930	1.0943	1.0942
H9	2.1701	3.0628	1.0959	2.8020	2.7991	3.5058	3.5076	4.7335		1.7693	1.7695	2.5730	3.7633	3.7649	2.5738	4.3508	3.1461	4.1192	3.1104	4.0772	5.4428	4.6759	5.3783
H10	2.1836	2.4978	1.0925	3.4957	2.7928	4.0929	2.7921	4.2216	1.7693		1.7604	3.7708	4.3114	3.8120	3.1149	5.1361	3.8317	4.2647	2.2053	3.0010	4.6718	4.5068	4.9502
H11	2.1839	2.4996	1.0925	2.7889	3.4960	2.7771	4.1069	5.5771	1.7695	1.7604		3.1058	3.8077	4.3144	3.7737	3.7876	2.2239	3.0414	3.8078	4.2242	6.1966	5.8262	6.1143
H12	2.1560	3.0499	2.7589	1.0982	2.7776	2.1612	4.2409	5.2330	2.5730	3.7708	3.1058		1.7558	3.0177	2.5880	2.5231	2.5098	3.0760	4.5103	4.7254	6.2278	5.1885	5.3894
H13	2.1517	2.4992	3.4703	1.0971	2.6523	2.1517	4.0700	4.9895	3.7633	4.3114	3.8077	1.7558		2.3212	3.0133	2.4622	3.0741	2.5347	4.6951	4.2443	5.9816	5.2257	4.8344
H14	2.1543	2.5013	3.4734	2.6576	1.0983	4.0696	2.1486	2.7169	3.7649	3.8120	4.3144	3.0177	2.3212		1.7575	4.6833	4.7229	4.2698	3.0588	2.5262	3.7329	3.0534	2.5264
H15	2.1587	3.0533	2.7635	2.7803	1.0993	4.2395	2.1593	2.8018	2.5738	3.1149	3.7737	2.5880	3.0133	1.7575		4.9046	4.5424	4.7576	2.4893	3.0609	3.7983	2.6172	3.1773
H16	3.5196	3.7472	4.1132	2.1742	4.6825	1.0931	6.0307	7.1960	4.3508	5.1361	3.7876	2.5231	2.4622	4.6833	4.9046		1.7621	1.7666	6.3671	6.1197	8.1310	7.3966	7.1955
H17	2.8941	3.1799	2.8476	2.1838	4.3236	1.0929	5.4499	6.8072	3.1461	3.8317	2.2239	2.5098	3.0741	4.7229	4.5424	1.7621		1.7669	5.5023	5.5492	7.6276	7.0143	7.0613
H18	2.8153	2.5498	3.4571	2.1727	4.1855	1.0946	5.2356	6.5523	4.1192	4.2647	3.0414	3.0760	2.5347	4.2698	4.7576	1.7666	1.7669		5.5649	5.0489	7.3478	6.9845	6.5879
H19	2.8667	3.1610	2.8194	4.2967	2.1638	5.4128	1.0953	2.1534	3.1104	2.2053	3.8078	4.5103	4.6951	3.0588	2.4893	6.3671	5.5023	5.5649		1.7549	2.4944	2.5181	3.0700
H20	2.7779	2.5143	3.4152	4.1548	2.1540	5.1895	1.0974	2.1595	4.0772	3.0010	4.2242	4.7254	4.2443	2.5262	3.0609	6.1197	5.5492	5.0489	1.7549		2.5070	3.0753	2.5187
H21	4.7560	4.8603	5.1978	5.9943	3.4966	7.2905	2.1807	1.0930	5.4428	4.6718	6.1966	6.2278	5.9816	3.7329	3.7983	8.1310	7.6276	7.3478	2.4944	2.5070		1.7670	1.7676
H22	4.2692	4.7455	4.7423	5.2332	2.8032	6.6795	2.1742	1.0943	4.6759	4.5068	5.8262	5.1885	5.2257	3.0534	2.6172	7.3966	7.0143	6.9845	2.5181	3.0753	1.7670		1.7658
H23	4.2176	4.3454	5.1270	5.1278	2.8032	6.5096	2.1741	1.0942	5.3783	4.9502	6.1143	5.3894	4.8344	2.5264	3.1773	7.1955	7.0613	6.5879	3.0700	2.5187	1.7676	1.7658

picture of 3-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	110.310	C1	C3	H10	111.588
C1	C3	H11	111.613	C1	C4	C6	114.525
C1	C4	H12	108.619	C1	C4	H13	108.347
C1	C5	C7	114.997	C1	C5	H14	108.539
C1	C5	H15	108.825	H2	C1	C3	108.124
H2	C1	C4	107.636	H2	C1	C5	107.762
C3	C1	C4	111.554	C3	C1	C5	111.637
C4	C1	C5	109.953	C4	C6	H16	111.062
C4	C6	H17	111.851	C4	C6	H18	110.859
C5	C7	C8	112.482	C5	C7	H19	109.929
C5	C7	H20	109.038	C6	C4	H12	109.738
C6	C4	H13	109.057	C7	C5	H14	108.566
C7	C5	H15	109.344	C7	C8	H21	111.559
C7	C8	H22	110.963	C7	C8	H23	110.959
C8	C7	H19	109.256	C8	C7	H20	109.621
H9	C3	H10	107.894	H9	C3	H11	107.921
H10	C3	H11	107.347	H12	C4	H13	106.222
H14	C5	H15	106.208	H16	C6	H17	107.424
H16	C6	H18	107.710	H17	C6	H18	107.748
H19	C7	H20	106.326	H21	C8	H22	107.774
H21	C8	H23	107.835	H22	C8	H23	107.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	H	0.141
3	C	-0.459
4	C	-0.281
5	C	-0.269
6	C	-0.466
7	C	-0.300
8	C	-0.461
9	H	0.147
10	H	0.154
11	H	0.154
12	H	0.144
13	H	0.146
14	H	0.142
15	H	0.140
16	H	0.152
17	H	0.155
18	H	0.151
19	H	0.153
20	H	0.148
21	H	0.151
22	H	0.152
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
	-0.002	-0.002	-0.041	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.300	0.253	-0.136
y	0.253	-48.003	0.178
z	-0.136	0.178	-47.731

Traceless
	x	y	z
x	-0.433	0.253	-0.136
y	0.253	0.012	0.178
z	-0.136	0.178	0.420

Polar
3z²-r²	0.840
x²-y²	-0.297
xy	0.253
xz	-0.136
yz	0.178

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

	x	y	z
x	12.802	0.061	-0.009
y	0.061	10.414	0.006
z	-0.009	0.006	9.888

<r²> (average value of r²) Å²

<r²>	360.142
(<r²>)^1/2	18.977

All results from a given calculation for C₇H₁₆ (3-methylhexane)

using model chemistry: B1B95/6-31G

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 (3-methylhexane)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₇H₁₆ (3-methylhexane)