CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-276.325199
Energy at 298.15K	-276.342349
Nuclear repulsion energy	322.028409

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3008	30.72
2	A	3126	3002	59.44
3	A	3122	2997	38.73
4	A	3118	2993	22.69
5	A	3118	2993	52.55
6	A	3117	2992	52.70
7	A	3083	2960	34.61
8	A	3067	2945	26.80
9	A	3051	2929	9.62
10	A	3044	2923	30.02
11	A	3041	2920	30.45
12	A	3040	2919	48.69
13	A	3035	2914	46.00
14	A	3026	2905	42.64
15	A	3011	2891	13.95
16	A	3000	2881	9.37
17	A	1515	1455	9.47
18	A	1508	1448	14.51
19	A	1505	1445	2.69
20	A	1499	1440	6.92
21	A	1499	1439	3.86
22	A	1497	1437	10.40
23	A	1493	1433	0.72
24	A	1488	1428	0.15
25	A	1475	1416	0.34
26	A	1415	1359	10.77
27	A	1413	1357	5.94
28	A	1411	1355	2.12
29	A	1397	1341	0.76
30	A	1379	1324	0.16
31	A	1375	1320	1.15
32	A	1333	1280	0.28
33	A	1323	1271	0.90
34	A	1299	1247	0.68
35	A	1283	1232	0.23
36	A	1254	1204	1.81
37	A	1195	1147	0.01
38	A	1176	1129	3.44
39	A	1173	1126	1.80
40	A	1097	1053	2.03
41	A	1068	1025	1.16
42	A	1053	1011	0.11
43	A	1038	996	0.59
44	A	1000	960	4.87
45	A	969	931	3.25
46	A	944	906	2.50
47	A	889	854	1.21
48	A	866	832	0.67
49	A	825	792	0.19
50	A	774	743	3.67
51	A	740	710	1.93
52	A	502	482	0.20
53	A	435	418	0.15
54	A	375	360	0.15
55	A	320	307	0.03
56	A	294	282	0.00
57	A	259	249	0.00
58	A	242	232	0.01
59	A	212	203	0.02
60	A	151	145	0.01
61	A	105	101	0.01
62	A	76	73	0.00
63	A	60	58	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47664.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 45763.1 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 B3PW91/6-31+G**

A	B	C
0.19257	0.03632	0.03272

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.139	-0.210
H2	-0.588	0.113	-1.312
C3	-0.769	1.594	0.228
C4	-1.707	-0.768	0.291
C5	0.788	-0.417	0.246
C6	-3.093	-0.443	-0.265
C7	2.018	0.256	-0.367
C8	3.327	-0.417	0.046
H9	-0.760	1.673	1.323
H10	0.020	2.246	-0.159
H11	-1.722	1.998	-0.127
H12	-1.733	-0.729	1.390
H13	-1.459	-1.807	0.032
H14	0.824	-1.489	0.004
H15	0.849	-0.354	1.344
H16	-3.831	-1.179	0.072
H17	-3.448	0.541	0.056
H18	-3.092	-0.456	-1.361
H19	2.054	1.314	-0.078
H20	1.929	0.241	-1.462
H21	4.193	0.079	-0.406
H22	3.460	-0.391	1.134
H23	3.347	-1.469	-0.263

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		1.1025	1.5321	1.5381	1.5376	2.5892	2.5964	3.9455	2.1768	2.1886	2.1883	2.1601	2.1530	2.1550	2.1619	3.5280	2.9175	2.8348	2.8787	2.7975	4.7682	4.2818	4.2352
H2	1.1025		2.1443	2.1443	2.1456	2.7713	2.7764	4.1777	3.0671	2.4999	2.4991	3.0532	2.5002	2.5089	3.0558	3.7552	3.1990	2.5679	3.1538	2.5248	4.8665	4.7564	4.3689
C3	1.5321	2.1443		2.5424	2.5433	3.1296	3.1485	4.5666	1.0979	1.0944	1.0944	2.7708	3.4756	3.4776	2.7671	4.1340	2.8836	3.4819	2.8535	3.4593	5.2270	4.7586	5.1538
C4	1.5381	2.1443	2.5424		2.5201	1.5283	3.9190	5.0520	2.8147	3.5031	2.7981	1.1000	1.0986	2.6475	2.7953	2.1744	2.1916	2.1786	4.3147	4.1605	6.0010	5.2487	5.1320
C5	1.5376	2.1456	2.5433	2.5201		3.9147	1.5302	2.5466	2.8148	2.8011	3.5034	2.7863	2.6510	1.0998	1.1011	4.6847	4.3475	4.2001	2.1687	2.1568	3.5020	2.8155	2.8130
C6	2.5892	2.7713	3.1296	1.5283	3.9147		5.1599	6.4274	3.5276	4.1152	2.8036	2.1607	2.1487	4.0634	4.2586	1.0953	1.0948	1.0967	5.4420	5.2077	7.3060	6.7007	6.5209
C7	2.5964	2.7764	3.1485	3.9190	1.5302	5.1599		1.5282	3.5470	2.8280	4.1333	4.2581	4.0628	2.1466	2.1597	6.0387	5.4902	5.2546	1.0970	1.0992	2.1823	2.1790	2.1796
C8	3.9455	4.1777	4.5666	5.0520	2.5466	6.4274	1.5282		4.7645	4.2509	5.5997	5.2450	4.9837	2.7227	2.7978	7.1983	6.8425	6.5713	2.1520	2.1589	1.0953	1.0964	1.0963
H9	2.1768	3.0671	1.0979	2.8147	2.8148	3.5276	3.5470	4.7645		1.7701	1.7702	2.5930	3.7768	3.7746	2.5878	4.3739	3.1803	4.1445	3.1640	4.1276	5.4829	4.7013	5.4084
H10	2.1886	2.4999	1.0944	3.5031	2.8011	4.1152	2.8280	4.2509	1.7701		1.7599	3.7851	4.3186	3.8243	3.1154	5.1590	3.8703	4.2930	2.2392	3.0600	4.7091	4.5233	4.9880
H11	2.1883	2.4991	1.0944	2.7981	3.5034	2.8036	4.1333	5.5997	1.7702	1.7599		3.1210	3.8176	4.3202	3.7823	3.8188	2.2661	3.0699	3.8381	4.2664	6.2252	5.8439	6.1428
H12	2.1601	3.0532	2.7708	1.1000	2.7863	2.1607	4.2581	5.2450	2.5930	3.7851	3.1210		1.7549	3.0066	2.6101	2.5176	2.5172	3.0806	4.5470	4.7420	6.2449	5.2105	5.3932
H13	2.1530	2.5002	3.4756	1.0986	2.6510	2.1487	4.0628	4.9837	3.7768	4.3186	3.8176	1.7549		2.3056	3.0265	2.4538	3.0776	2.5364	4.7003	4.2312	5.9743	5.2358	4.8268
H14	2.1550	2.5089	3.4776	2.6475	1.0998	4.0634	2.1466	2.7227	3.7746	3.8243	4.3202	3.0066	2.3056		1.7562	4.6661	4.7308	4.2743	3.0618	2.5222	3.7380	3.0704	2.5366
H15	2.1619	3.0558	2.7671	2.7953	1.1011	4.2586	2.1597	2.7978	2.5878	3.1154	3.7823	2.6101	3.0265	1.7562		4.9194	4.5747	4.7812	2.5010	3.0646	3.7986	2.6194	3.1722
H16	3.5280	3.7552	4.1340	2.1744	4.6847	1.0953	6.0387	7.1983	4.3739	5.1590	3.8188	2.5176	2.4538	4.6661	4.9194		1.7628	1.7678	6.3931	6.1274	8.1359	7.4097	7.1914
H17	2.9175	3.1990	2.8836	2.1916	4.3475	1.0948	5.4902	6.8425	3.1803	3.8703	2.2661	2.5172	3.0776	4.7308	4.5747	1.7628		1.7690	5.5579	5.5952	7.6691	7.0536	7.0933
H18	2.8348	2.5679	3.4819	2.1786	4.2001	1.0967	5.2546	6.5713	4.1445	4.2930	3.0699	3.0806	2.5364	4.2743	4.7812	1.7678	1.7690		5.5911	5.0698	7.3667	7.0111	6.6098
H19	2.8787	3.1538	2.8535	4.3147	2.1687	5.4420	1.0970	2.1520	3.1640	2.2392	3.8381	4.5470	4.7003	3.0618	2.5010	6.3931	5.5579	5.5911		1.7557	2.4917	2.5202	3.0738
H20	2.7975	2.5248	3.4593	4.1605	2.1568	5.2077	1.0992	2.1589	4.1276	3.0600	4.2664	4.7420	4.2312	2.5222	3.0646	6.1274	5.5952	5.0698	1.7557		2.5037	3.0792	2.5241
H21	4.7682	4.8665	5.2270	6.0010	3.5020	7.3060	2.1823	1.0953	5.4829	4.7091	6.2252	6.2449	5.9743	3.7380	3.7986	8.1359	7.6691	7.3667	2.4917	2.5037		1.7687	1.7692
H22	4.2818	4.7564	4.7586	5.2487	2.8155	6.7007	2.1790	1.0964	4.7013	4.5233	5.8439	5.2105	5.2358	3.0704	2.6194	7.4097	7.0536	7.0111	2.5202	3.0792	1.7687		1.7678
H23	4.2352	4.3689	5.1538	5.1320	2.8130	6.5209	2.1796	1.0963	5.4084	4.9880	6.1428	5.3932	4.8268	2.5366	3.1722	7.1914	7.0933	6.6098	3.0738	2.5241	1.7692	1.7678

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	110.639	C1	C3	H10	111.798
C1	C3	H11	111.769	C1	C4	C6	115.213
C1	C4	H12	108.802	C1	C4	H13	108.329
C1	C5	C7	115.634	C1	C5	H14	108.450
C1	C5	H15	108.907	H2	C1	C3	107.848
H2	C1	C4	107.447	H2	C1	C5	107.575
C3	C1	C4	111.811	C3	C1	C5	111.898
C4	C1	C5	110.042	C4	C6	H16	110.868
C4	C6	H17	112.278	C4	C6	H18	111.119
C5	C7	C8	112.747	C5	C7	H19	110.177
C5	C7	H20	109.122	C6	C4	H12	109.511
C6	C4	H13	108.660	C7	C5	H14	108.299
C7	C5	H15	109.237	C7	C8	H21	111.511
C7	C8	H22	111.180	C7	C8	H23	111.226
C8	C7	H19	109.008	C8	C7	H20	109.425
H9	C3	H10	107.691	H9	C3	H11	107.698
H10	C3	H11	107.034	H12	C4	H13	105.919
H14	C5	H15	105.870	H16	C6	H17	107.198
H16	C6	H18	107.508	H17	C6	H18	107.645
H19	C7	H20	106.147	H21	C8	H22	107.611
H21	C8	H23	107.661	H22	C8	H23	107.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.500
2	H	0.135
3	C	-0.666
4	C	-0.195
5	C	-0.664
6	C	-0.635
7	C	-0.076
8	C	-0.716
9	H	0.157
10	H	0.153
11	H	0.155
12	H	0.151
13	H	0.147
14	H	0.144
15	H	0.151
16	H	0.161
17	H	0.157
18	H	0.159
19	H	0.150
20	H	0.153
21	H	0.160
22	H	0.160
23	H	0.159

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

	x	y	z	Total
	0.002	-0.015	-0.076	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.414	0.389	-0.236
y	0.389	-48.803	0.305
z	-0.236	0.305	-48.319

Traceless
	x	y	z
x	-0.854	0.389	-0.236
y	0.389	0.064	0.305
z	-0.236	0.305	0.789

Polar
3z²-r²	1.579
x²-y²	-0.612
xy	0.389
xz	-0.236
yz	0.305

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

	x	y	z
x	14.579	-0.020	0.063
y	-0.020	11.852	-0.143
z	0.063	-0.143	11.028

<r²> (average value of r²) Å²

<r²>	362.719
(<r²>)^1/2	19.045

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

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

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