CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-276.319628
Energy at 298.15K	-276.336636
HF Energy	-276.319628
Nuclear repulsion energy	321.994258

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3015	36.78
2	A	3047	3005	74.42
3	A	3042	2999	47.51
4	A	3040	2998	26.21
5	A	3038	2995	69.17
6	A	3036	2994	57.43
7	A	3006	2964	31.27
8	A	2990	2948	30.47
9	A	2976	2934	19.89
10	A	2975	2933	23.14
11	A	2974	2932	37.37
12	A	2971	2929	55.18
13	A	2963	2921	45.52
14	A	2956	2915	32.89
15	A	2942	2901	9.37
16	A	2927	2886	7.98
17	A	1488	1467	7.12
18	A	1482	1461	7.24
19	A	1479	1459	2.15
20	A	1472	1451	4.11
21	A	1471	1451	1.57
22	A	1470	1449	8.01
23	A	1466	1445	0.79
24	A	1460	1439	0.01
25	A	1449	1428	0.19
26	A	1388	1369	6.66
27	A	1386	1366	1.16
28	A	1381	1362	2.15
29	A	1363	1344	0.57
30	A	1353	1334	0.49
31	A	1347	1328	2.38
32	A	1315	1297	0.11
33	A	1305	1287	0.77
34	A	1282	1264	0.73
35	A	1266	1248	0.56
36	A	1237	1220	2.49
37	A	1176	1160	0.02
38	A	1153	1137	5.43
39	A	1146	1130	0.31
40	A	1067	1052	1.90
41	A	1040	1025	0.33
42	A	1024	1010	0.11
43	A	1011	997	0.43
44	A	978	964	3.58
45	A	956	942	2.47
46	A	921	908	2.26
47	A	865	853	0.91
48	A	854	842	0.52
49	A	806	795	0.23
50	A	762	751	2.86
51	A	729	719	1.79
52	A	498	491	0.17
53	A	431	425	0.16
54	A	371	365	0.13
55	A	317	313	0.03
56	A	291	287	0.00
57	A	250	247	0.00
58	A	233	230	0.00
59	A	206	203	0.03
60	A	148	146	0.01
61	A	99	97	0.01
62	A	68	67	0.00
63	A	47	46	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46621.0 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 45968.3 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/cc-pVTZ

A	B	C
0.19247	0.03633	0.03272

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.136	-0.209
H2	-0.587	0.105	-1.310
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	0.265	-0.358
C8	3.328	-0.421	0.036
H9	-0.753	1.669	1.322
H10	0.021	2.243	-0.164
H11	-1.723	1.995	-0.123
H12	-1.738	-0.722	1.393
H13	-1.460	-1.809	0.043
H14	0.829	-1.489	0.003
H15	0.846	-0.359	1.347
H16	-3.836	-1.175	0.060
H17	-3.444	0.545	0.047
H18	-3.079	-0.452	-1.367
H19	2.054	1.316	-0.049
H20	1.919	0.270	-1.452
H21	4.194	0.082	-0.407
H22	3.460	-0.419	1.124
H23	3.341	-1.465	-0.296

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		1.1015	1.5337	1.5394	1.5383	2.5882	2.5951	3.9454	2.1743	2.1883	2.1886	2.1599	2.1534	2.1554	2.1619	3.5286	2.9138	2.8252	2.8821	2.7860	4.7691	4.2818	4.2272
H2	1.1015		2.1472	2.1446	2.1447	2.7671	2.7768	4.1724	3.0662	2.5004	2.5042	3.0518	2.5010	2.5038	3.0543	3.7506	3.1936	2.5546	3.1670	2.5151	4.8654	4.7516	4.3492
C3	1.5337	2.1472		2.5442	2.5440	3.1296	3.1404	4.5679	1.0976	1.0937	1.0937	2.7677	3.4766	3.4787	2.7698	4.1358	2.8802	3.4742	2.8489	3.4335	5.2254	4.7680	5.1485
C4	1.5394	2.1446	2.5442		2.5226	1.5306	3.9216	5.0554	2.8136	3.5035	2.7957	1.0993	1.0979	2.6545	2.7935	2.1777	2.1909	2.1777	4.3161	4.1588	6.0053	5.2471	5.1315
C5	1.5383	2.1447	2.5440	2.5226		3.9163	1.5317	2.5480	2.8082	2.8008	3.5033	2.7899	2.6518	1.0990	1.1003	4.6895	4.3461	4.1927	2.1681	2.1565	3.5042	2.8110	2.8117
C6	2.5882	2.7671	3.1296	1.5306	3.9163		5.1590	6.4277	3.5312	4.1122	2.7991	2.1638	2.1523	4.0688	4.2591	1.0951	1.0944	1.0965	5.4432	5.1978	7.3068	6.7000	6.5142
C7	2.5951	2.7768	3.1404	3.9216	1.5317	5.1590		1.5306	3.5309	2.8167	4.1273	4.2592	4.0684	2.1485	2.1608	6.0415	5.4834	5.2444	1.0962	1.0987	2.1853	2.1790	2.1792
C8	3.9454	4.1724	4.5679	5.0554	2.5480	6.4277	1.5306		4.7617	4.2507	5.6007	5.2533	4.9851	2.7172	2.8076	7.2028	6.8404	6.5588	2.1553	2.1625	1.0952	1.0963	1.0962
H9	2.1743	3.0662	1.0976	2.8136	2.8082	3.5312	3.5309	4.7617		1.7704	1.7706	2.5872	3.7726	3.7707	2.5832	4.3806	3.1835	4.1408	3.1439	4.0978	5.4754	4.7069	5.4038
H10	2.1883	2.5004	1.0937	3.5035	2.8008	4.1122	2.8167	4.2507	1.7704		1.7616	3.7821	4.3184	3.8217	3.1200	5.1578	3.8643	4.2802	2.2374	3.0254	4.7056	4.5361	4.9786
H11	2.1886	2.5042	1.0937	2.7957	3.5033	2.7991	4.1273	5.6007	1.7706	1.7616		3.1110	3.8162	4.3205	3.7820	3.8140	2.2572	3.0621	3.8382	4.2431	6.2249	5.8524	6.1352
H12	2.1599	3.0518	2.7677	1.0993	2.7899	2.1638	4.2592	5.2533	2.5872	3.7821	3.1110		1.7552	3.0189	2.6100	2.5264	2.5152	3.0807	4.5404	4.7386	6.2513	5.2144	5.4038
H13	2.1534	2.5010	3.4766	1.0979	2.6518	2.1523	4.0684	4.9851	3.7726	4.3184	3.8162	1.7552		2.3123	3.0200	2.4582	3.0782	2.5399	4.7035	4.2399	5.9791	5.2259	4.8250
H14	2.1554	2.5038	3.4787	2.6545	1.0990	4.0688	2.1485	2.7172	3.7707	3.8217	4.3205	3.0189	2.3123		1.7560	4.6758	4.7331	4.2697	3.0611	2.5296	3.7360	3.0532	2.5290
H15	2.1619	3.0543	2.7698	2.7935	1.1003	4.2591	2.1608	2.8076	2.5832	3.1200	3.7820	2.6100	3.0200	1.7560		4.9236	4.5734	4.7735	2.4934	3.0636	3.8055	2.6246	3.1855
H16	3.5286	3.7506	4.1358	2.1777	4.6895	1.0951	6.0415	7.2028	4.3806	5.1578	3.8140	2.5264	2.4582	4.6758	4.9236		1.7641	1.7694	6.3958	6.1227	8.1408	7.4118	7.1907
H17	2.9138	3.1936	2.8802	2.1909	4.3461	1.0944	5.4834	6.8404	3.1835	3.8643	2.2572	2.5152	3.0782	4.7331	4.5734	1.7641		1.7685	5.5531	5.5755	7.6658	7.0544	7.0846
H18	2.8252	2.5546	3.4742	2.1777	4.1927	1.0965	5.2444	6.5588	4.1408	4.2802	3.0621	3.0807	2.5399	4.2697	4.7735	1.7694	1.7685		5.5870	5.0507	7.3559	6.9982	6.5869
H19	2.8821	3.1670	2.8489	4.3161	2.1681	5.4432	1.0962	2.1553	3.1439	2.2374	3.8382	4.5404	4.7035	3.0611	2.4934	6.3958	5.5531	5.5870		1.7551	2.4959	2.5232	3.0744
H20	2.7860	2.5151	3.4335	4.1588	2.1565	5.1978	1.0987	2.1625	4.0978	3.0254	4.2431	4.7386	4.2399	2.5296	3.0636	6.1227	5.5755	5.0507	1.7551		2.5110	3.0805	2.5237
H21	4.7691	4.8654	5.2254	6.0053	3.5042	7.3068	2.1853	1.0952	5.4754	4.7056	6.2249	6.2513	5.9791	3.7360	3.8055	8.1408	7.6658	7.3559	2.4959	2.5110		1.7701	1.7708
H22	4.2818	4.7516	4.7680	5.2471	2.8110	6.7000	2.1790	1.0963	4.7069	4.5361	5.8524	5.2144	5.2259	3.0532	2.6246	7.4118	7.0544	6.9982	2.5232	3.0805	1.7701		1.7678
H23	4.2272	4.3492	5.1485	5.1315	2.8117	6.5142	2.1792	1.0962	5.4038	4.9786	6.1352	5.4038	4.8250	2.5290	3.1855	7.1907	7.0846	6.5869	3.0744	2.5237	1.7708	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	110.328	C1	C3	H10	111.924
C1	C3	H11	112.025	C1	C4	C6	115.400
C1	C4	H12	108.437	C1	C4	H13	108.412
C1	C5	C7	115.750	C1	C5	H14	108.857
C1	C5	H15	108.697	H2	C1	C3	107.779
H2	C1	C4	107.248	H2	C1	C5	107.441
C3	C1	C4	111.508	C3	C1	C5	111.500
C4	C1	C5	111.124	C4	C6	H16	111.544
C4	C6	H17	112.156	C4	C6	H18	110.932
C5	C7	C8	113.455	C5	C7	H19	109.812
C5	C7	H20	108.709	C6	C4	H12	109.433
C6	C4	H13	108.696	C7	C5	H14	108.084
C7	C5	H15	108.951	C7	C8	H21	112.047
C7	C8	H22	111.111	C7	C8	H23	111.075
C8	C7	H19	108.981	C8	C7	H20	109.486
H9	C3	H10	107.702	H9	C3	H11	107.709
H10	C3	H11	106.936	H12	C4	H13	106.058
H14	C5	H15	106.075	H16	C6	H17	107.011
H16	C6	H18	107.473	H17	C6	H18	107.480
H19	C7	H20	106.138	H21	C8	H22	107.502
H21	C8	H23	107.519	H22	C8	H23	107.366

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.030
2	H	0.045
3	C	-0.270
4	C	-0.111
5	C	-0.097
6	C	-0.278
7	C	-0.124
8	C	-0.270
9	H	0.068
10	H	0.081
11	H	0.081
12	H	0.058
13	H	0.065
14	H	0.058
15	H	0.053
16	H	0.083
17	H	0.082
18	H	0.076
19	H	0.072
20	H	0.063
21	H	0.082
22	H	0.078
23	H	0.077

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

	x	y	z	Total
	0.001	-0.012	-0.071	0.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.893	0.405	-0.252
y	0.405	-49.026	0.290
z	-0.252	0.290	-48.446

Traceless
	x	y	z
x	-1.157	0.405	-0.252
y	0.405	0.144	0.290
z	-0.252	0.290	1.014

Polar
3z²-r²	2.027
x²-y²	-0.867
xy	0.405
xz	-0.252
yz	0.290

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

	x	y	z
x	15.747	-0.017	0.069
y	-0.017	12.456	-0.104
z	0.069	-0.104	11.529

<r²> (average value of r²) Å²

<r²>	362.799
(<r²>)^1/2	19.047

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

using model chemistry: B97D3/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/cc-pVTZ

States and conformations

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