CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-276.321548
Energy at 298.15K	-276.338534
HF Energy	-276.321548
Nuclear repulsion energy	322.017085

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3010	35.84
2	A	3046	2999	70.90
3	A	3040	2994	44.25
4	A	3039	2992	26.73
5	A	3036	2990	64.67
6	A	3034	2988	58.97
7	A	3004	2958	30.24
8	A	2988	2943	30.43
9	A	2974	2929	22.13
10	A	2973	2927	21.05
11	A	2972	2927	36.40
12	A	2969	2924	55.78
13	A	2961	2916	46.86
14	A	2954	2909	34.19
15	A	2940	2895	9.81
16	A	2925	2880	8.41
17	A	1486	1463	7.24
18	A	1480	1458	8.24
19	A	1477	1455	2.03
20	A	1470	1448	4.32
21	A	1470	1447	1.75
22	A	1468	1446	8.45
23	A	1464	1441	0.79
24	A	1458	1436	0.00
25	A	1447	1424	0.20
26	A	1386	1365	6.79
27	A	1384	1363	1.14
28	A	1380	1359	2.16
29	A	1363	1342	0.61
30	A	1352	1332	0.48
31	A	1346	1326	2.47
32	A	1315	1295	0.12
33	A	1305	1285	0.85
34	A	1282	1262	0.80
35	A	1266	1247	0.54
36	A	1237	1218	2.43
37	A	1176	1158	0.02
38	A	1153	1135	5.25
39	A	1145	1128	0.28
40	A	1067	1051	1.68
41	A	1039	1023	0.27
42	A	1023	1008	0.08
43	A	1010	995	0.41
44	A	977	962	3.54
45	A	955	941	2.38
46	A	920	906	2.20
47	A	865	852	0.85
48	A	853	840	0.50
49	A	806	794	0.20
50	A	761	749	2.64
51	A	727	716	1.63
52	A	499	491	0.14
53	A	431	424	0.15
54	A	371	365	0.12
55	A	317	312	0.03
56	A	292	287	0.00
57	A	249	245	0.00
58	A	231	228	0.00
59	A	204	201	0.03
60	A	148	146	0.01
61	A	96	95	0.01
62	A	67	66	0.00
63	A	43	42	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46585.5 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 45872.7 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 B97D3/aug-cc-pVTZ

A	B	C
0.19251	0.03633	0.03272

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.136	-0.208
H2	-0.587	0.104	-1.309
C3	-0.768	1.593	0.227
C4	-1.709	-0.769	0.295
C5	0.789	-0.419	0.250
C6	-3.093	-0.442	-0.271
C7	2.017	0.267	-0.355
C8	3.327	-0.422	0.034
H9	-0.752	1.670	1.321
H10	0.020	2.242	-0.166
H11	-1.723	1.994	-0.123
H12	-1.739	-0.722	1.393
H13	-1.460	-1.809	0.043
H14	0.830	-1.488	0.001
H15	0.845	-0.362	1.348
H16	-3.835	-1.177	0.057
H17	-3.445	0.544	0.049
H18	-3.078	-0.450	-1.368
H19	2.055	1.316	-0.039
H20	1.918	0.279	-1.449
H21	4.194	0.084	-0.405
H22	3.460	-0.429	1.122
H23	3.340	-1.464	-0.306

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		1.1016	1.5336	1.5392	1.5381	2.5880	2.5950	3.9450	2.1742	2.1880	2.1884	2.1596	2.1532	2.1550	2.1616	3.5282	2.9148	2.8240	2.8841	2.7841	4.7686	4.2819	4.2259
H2	1.1016		2.1469	2.1442	2.1443	2.7668	2.7780	4.1713	3.0660	2.4993	2.5042	3.0516	2.5004	2.5019	3.0540	3.7495	3.1953	2.5531	3.1723	2.5145	4.8652	4.7510	4.3451
C3	1.5336	2.1469		2.5441	2.5439	3.1292	3.1386	4.5681	1.0976	1.0937	1.0937	2.7679	3.4765	3.4786	2.7711	4.1360	2.8811	3.4716	2.8491	3.4272	5.2242	4.7713	5.1478
C4	1.5392	2.1442	2.5441		2.5225	1.5305	3.9217	5.0550	2.8145	3.5032	2.7949	1.0993	1.0979	2.6555	2.7922	2.1774	2.1908	2.1776	4.3166	4.1588	6.0051	5.2459	5.1315
C5	1.5381	2.1443	2.5439	2.5225		3.9161	1.5315	2.5479	2.8077	2.8011	3.5031	2.7899	2.6518	1.0990	1.1003	4.6890	4.3465	4.1918	2.1679	2.1564	3.5039	2.8101	2.8124
C6	2.5880	2.7668	3.1292	1.5305	3.9161		5.1591	6.4271	3.5320	4.1111	2.7978	2.1637	2.1523	4.0692	4.2579	1.0951	1.0944	1.0965	5.4447	5.1972	7.3064	6.6991	6.5129
C7	2.5950	2.7780	3.1386	3.9217	1.5315	5.1591		1.5305	3.5273	2.8149	4.1262	4.2586	4.0693	2.1485	2.1605	6.0412	5.4840	5.2442	1.0962	1.0987	2.1850	2.1788	2.1791
C8	3.9450	4.1713	4.5681	5.0550	2.5479	6.4271	1.5305		4.7614	4.2515	5.6009	5.2536	4.9844	2.7154	2.8095	7.2017	6.8410	6.5571	2.1551	2.1623	1.0952	1.0963	1.0962
H9	2.1742	3.0660	1.0976	2.8145	2.8077	3.5320	3.5273	4.7614		1.7706	1.7708	2.5884	3.7734	3.7713	2.5841	4.3827	3.1848	4.1397	3.1393	4.0907	5.4728	4.7100	5.4045
H10	2.1880	2.4993	1.0937	3.5032	2.8011	4.1111	2.8149	4.2515	1.7706		1.7615	3.7825	4.3180	3.8211	3.1229	5.1573	3.8650	4.2765	2.2397	3.0167	4.7047	4.5418	4.9774
H11	2.1884	2.5042	1.0937	2.7949	3.5031	2.7978	4.1262	5.6009	1.7708	1.7615		3.1102	3.8154	4.3200	3.7826	3.8136	2.2576	3.0586	3.8400	4.2375	6.2241	5.8557	6.1339
H12	2.1596	3.0516	2.7679	1.0993	2.7899	2.1637	4.2586	5.2536	2.5884	3.7825	3.1102		1.7554	3.0209	2.6086	2.5269	2.5140	3.0806	4.5385	4.7378	6.2510	5.2139	5.4061
H13	2.1532	2.5004	3.4765	1.0979	2.6518	2.1523	4.0693	4.9844	3.7734	4.3180	3.8154	1.7554		2.3133	3.0181	2.4571	3.0780	2.5407	4.7046	4.2424	5.9793	5.2228	4.8249
H14	2.1550	2.5019	3.4786	2.6555	1.0990	4.0692	2.1485	2.7154	3.7713	3.8211	4.3200	3.0209	2.3133		1.7563	4.6757	4.7341	4.2693	3.0608	2.5313	3.7350	3.0489	2.5281
H15	2.1616	3.0540	2.7711	2.7922	1.1003	4.2579	2.1605	2.8095	2.5841	3.1229	3.7826	2.6086	3.0181	1.7563		4.9221	4.5728	4.7719	2.4910	3.0632	3.8062	2.6259	3.1899
H16	3.5282	3.7495	4.1360	2.1774	4.6890	1.0951	6.0412	7.2017	4.3827	5.1573	3.8136	2.5269	2.4571	4.6757	4.9221		1.7641	1.7695	6.3967	6.1221	8.1400	7.4099	7.1892
H17	2.9148	3.1953	2.8811	2.1908	4.3465	1.0944	5.4840	6.8410	3.1848	3.8650	2.2576	2.5140	3.0780	4.7341	4.5728	1.7641		1.7687	5.5552	5.5746	7.6661	7.0555	7.0845
H18	2.8240	2.5531	3.4716	2.1776	4.1918	1.0965	5.2442	6.5571	4.1397	4.2765	3.0586	3.0806	2.5407	4.2693	4.7719	1.7695	1.7687		5.5891	5.0497	7.3548	6.9963	6.5836
H19	2.8841	3.1723	2.8491	4.3166	2.1679	5.4447	1.0962	2.1551	3.1393	2.2397	3.8400	4.5385	4.7046	3.0608	2.4910	6.3967	5.5552	5.5891		1.7554	2.4949	2.5234	3.0742
H20	2.7841	2.5145	3.4272	4.1588	2.1564	5.1972	1.0987	2.1623	4.0907	3.0167	4.2375	4.7378	4.2424	2.5313	3.0632	6.1221	5.5746	5.0497	1.7554		2.5113	3.0803	2.5229
H21	4.7686	4.8652	5.2242	6.0051	3.5039	7.3064	2.1850	1.0952	5.4728	4.7047	6.2241	6.2510	5.9793	3.7350	3.8062	8.1400	7.6661	7.3548	2.4949	2.5113		1.7702	1.7709
H22	4.2819	4.7510	4.7713	5.2459	2.8101	6.6991	2.1788	1.0963	4.7100	4.5418	5.8557	5.2139	5.2228	3.0489	2.6259	7.4099	7.0555	6.9963	2.5234	3.0803	1.7702		1.7680
H23	4.2259	4.3451	5.1478	5.1315	2.8124	6.5129	2.1791	1.0962	5.4045	4.9774	6.1339	5.4061	4.8249	2.5281	3.1899	7.1892	7.0845	6.5836	3.0742	2.5229	1.7709	1.7680

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	110.345	C1	C3	H10	111.684
C1	C3	H11	111.712	C1	C4	C6	114.931
C1	C4	H12	108.725	C1	C4	H13	108.305
C1	C5	C7	115.425	C1	C5	H14	108.461
C1	C5	H15	108.898	H2	C1	C3	107.997
H2	C1	C4	107.415	H2	C1	C5	107.498
C3	C1	C4	111.776	C3	C1	C5	111.825
C4	C1	C5	110.113	C4	C6	H16	110.965
C4	C6	H17	112.080	C4	C6	H18	110.893
C5	C7	C8	112.626	C5	C7	H19	110.074
C5	C7	H20	109.024	C6	C4	H12	109.629
C6	C4	H13	108.825	C7	C5	H14	108.403
C7	C5	H15	109.252	C7	C8	H21	111.568
C7	C8	H22	111.005	C7	C8	H23	111.030
C8	C7	H19	109.139	C8	C7	H20	109.558
H9	C3	H10	107.808	H9	C3	H11	107.823
H10	C3	H11	107.286	H12	C4	H13	106.050
H14	C5	H15	105.988	H16	C6	H17	107.359
H16	C6	H18	107.685	H17	C6	H18	107.661
H19	C7	H20	106.215	H21	C8	H22	107.753
H21	C8	H23	107.823	H22	C8	H23	107.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.129
2	H	0.176
3	C	-0.815
4	C	-0.389
5	C	-0.242
6	C	-0.656
7	C	-0.177
8	C	-0.639
9	H	0.133
10	H	0.112
11	H	0.067
12	H	0.080
13	H	0.051
14	H	0.121
15	H	0.114
16	H	0.061
17	H	0.181
18	H	0.132
19	H	0.107
20	H	0.090
21	H	0.100
22	H	0.135
23	H	0.128

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

	x	y	z	Total
	0.001	-0.009	-0.080	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.129	0.444	-0.273
y	0.444	-49.240	0.317
z	-0.273	0.317	-48.629

Traceless
	x	y	z
x	-1.195	0.444	-0.273
y	0.444	0.140	0.317
z	-0.273	0.317	1.055

Polar
3z²-r²	2.110
x²-y²	-0.889
xy	0.444
xz	-0.273
yz	0.317

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

	x	y	z
x	16.365	-0.059	0.104
y	-0.059	13.054	-0.148
z	0.104	-0.148	12.076

<r²> (average value of r²) Å²

<r²>	362.882
(<r²>)^1/2	19.049

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

using model chemistry: B97D3/aug-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 (3-methylhexane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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