CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-276.311409
Energy at 298.15K	-276.328387
HF Energy	-276.311409
Nuclear repulsion energy	321.906803

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3011	36.38
2	A	3041	3001	72.10
3	A	3035	2996	47.83
4	A	3034	2994	26.44
5	A	3031	2992	66.41
6	A	3030	2990	56.94
7	A	2998	2959	32.06
8	A	2982	2943	31.09
9	A	2969	2930	24.62
10	A	2967	2928	8.45
11	A	2967	2928	43.17
12	A	2964	2925	55.83
13	A	2955	2916	48.50
14	A	2948	2909	34.40
15	A	2934	2896	9.00
16	A	2918	2880	8.39
17	A	1487	1468	7.68
18	A	1481	1462	8.82
19	A	1478	1459	1.94
20	A	1471	1452	4.63
21	A	1471	1452	1.77
22	A	1469	1450	8.83
23	A	1465	1446	0.80
24	A	1459	1440	0.01
25	A	1448	1429	0.21
26	A	1386	1368	6.67
27	A	1384	1366	1.11
28	A	1380	1362	2.32
29	A	1359	1342	0.59
30	A	1349	1332	0.55
31	A	1343	1326	2.50
32	A	1312	1295	0.11
33	A	1301	1284	0.85
34	A	1278	1261	0.81
35	A	1263	1246	0.54
36	A	1233	1217	2.45
37	A	1173	1158	0.01
38	A	1151	1136	5.19
39	A	1143	1129	0.30
40	A	1065	1052	1.71
41	A	1038	1024	0.28
42	A	1022	1009	0.08
43	A	1009	996	0.40
44	A	976	963	3.68
45	A	954	941	2.26
46	A	920	908	2.21
47	A	864	853	0.88
48	A	852	841	0.50
49	A	805	795	0.19
50	A	760	750	2.60
51	A	727	718	1.59
52	A	498	492	0.14
53	A	431	426	0.14
54	A	371	366	0.12
55	A	317	313	0.03
56	A	292	288	0.00
57	A	250	247	0.00
58	A	232	229	0.00
59	A	205	202	0.04
60	A	148	146	0.01
61	A	97	96	0.01
62	A	67	66	0.00
63	A	45	44	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46525.1 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 45920.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.19250	0.03630	0.03271

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.135	-0.210
H2	-0.587	0.104	-1.311
C3	-0.768	1.593	0.228
C4	-1.710	-0.770	0.295
C5	0.789	-0.420	0.250
C6	-3.094	-0.440	-0.271
C7	2.017	0.266	-0.358
C8	3.329	-0.420	0.036
H9	-0.753	1.668	1.323
H10	0.021	2.242	-0.162
H11	-1.723	1.995	-0.122
H12	-1.738	-0.723	1.393
H13	-1.462	-1.810	0.043
H14	0.830	-1.490	0.003
H15	0.846	-0.360	1.348
H16	-3.838	-1.173	0.059
H17	-3.445	0.546	0.049
H18	-3.081	-0.449	-1.367
H19	2.054	1.317	-0.049
H20	1.919	0.272	-1.453
H21	4.195	0.084	-0.405
H22	3.461	-0.420	1.124
H23	3.343	-1.464	-0.298

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		1.1021	1.5343	1.5400	1.5389	2.5885	2.5954	3.9463	2.1750	2.1892	2.1896	2.1606	2.1544	2.1564	2.1627	3.5294	2.9146	2.8251	2.8826	2.7861	4.7704	4.2826	4.2287
H2	1.1021		2.1488	2.1458	2.1460	2.7681	2.7777	4.1738	3.0678	2.5025	2.5062	3.0533	2.5023	2.5053	3.0558	3.7516	3.1955	2.5549	3.1683	2.5156	4.8675	4.7529	4.3508
C3	1.5343	2.1488		2.5444	2.5442	3.1290	3.1399	4.5679	1.0977	1.0938	1.0938	2.7678	3.4775	3.4796	2.7695	4.1356	2.8797	3.4731	2.8481	3.4332	5.2257	4.7681	5.1493
C4	1.5400	2.1458	2.5444		2.5234	1.5314	3.9228	5.0570	2.8134	3.5042	2.7967	1.0996	1.0983	2.6563	2.7939	2.1788	2.1919	2.1787	4.3169	4.1602	6.0074	5.2481	5.1342
C5	1.5389	2.1460	2.5442	2.5234		3.9176	1.5324	2.5486	2.8082	2.8013	3.5041	2.7901	2.6537	1.0993	1.1006	4.6915	4.3471	4.1942	2.1690	2.1575	3.5052	2.8111	2.8130
C6	2.5885	2.7681	3.1290	1.5314	3.9176		5.1601	6.4297	3.5302	4.1119	2.7987	2.1650	2.1536	4.0715	4.2598	1.0952	1.0945	1.0966	5.4434	5.1992	7.3092	6.7013	6.5176
C7	2.5954	2.7777	3.1399	3.9228	1.5324	5.1601		1.5315	3.5304	2.8161	4.1270	4.2598	4.0709	2.1497	2.1618	6.0434	5.4840	5.2457	1.0965	1.0990	2.1864	2.1800	2.1803
C8	3.9463	4.1738	4.5679	5.0570	2.5486	6.4297	1.5315		4.7615	4.2506	5.6011	5.2540	4.9881	2.7179	2.8087	7.2058	6.8418	6.5612	2.1563	2.1636	1.0953	1.0964	1.0963
H9	2.1750	3.0678	1.0977	2.8134	2.8082	3.5302	3.5304	4.7615		1.7705	1.7707	2.5866	3.7731	3.7712	2.5824	4.3803	3.1824	4.1397	3.1431	4.0977	5.4752	4.7067	5.4045
H10	2.1892	2.5025	1.0938	3.5042	2.8013	4.1119	2.8161	4.2506	1.7705		1.7614	3.7823	4.3200	3.8228	3.1199	5.1579	3.8640	4.2797	2.2363	3.0251	4.7057	4.5362	4.9791
H11	2.1896	2.5062	1.0938	2.7967	3.5041	2.7987	4.1270	5.6011	1.7707	1.7614		3.1119	3.8177	4.3222	3.7821	3.8138	2.2569	3.0610	3.8373	4.2430	6.2254	5.8527	6.1365
H12	2.1606	3.0533	2.7678	1.0996	2.7901	2.1650	4.2598	5.2540	2.5866	3.7823	3.1119		1.7557	3.0199	2.6095	2.5285	2.5163	3.0821	4.5405	4.7395	6.2522	5.2145	5.4059
H13	2.1544	2.5023	3.4775	1.0983	2.6537	2.1536	4.0709	4.9881	3.7731	4.3200	3.8177	1.7557		2.3149	3.0216	2.4597	3.0795	2.5419	4.7058	4.2427	5.9827	5.2281	4.8292
H14	2.1564	2.5053	3.4796	2.6563	1.0993	4.0715	2.1497	2.7179	3.7712	3.8228	4.3222	3.0199	2.3149		1.7567	4.6792	4.7356	4.2730	3.0624	2.5312	3.7373	3.0530	2.5304
H15	2.1627	3.0558	2.7695	2.7939	1.1006	4.2598	2.1618	2.8087	2.5824	3.1199	3.7821	2.6095	3.0216	1.7567		4.9252	4.5735	4.7745	2.4943	3.0648	3.8065	2.6252	3.1877
H16	3.5294	3.7516	4.1356	2.1788	4.6915	1.0952	6.0434	7.2058	4.3803	5.1579	3.8138	2.5285	2.4597	4.6792	4.9252		1.7640	1.7693	6.3968	6.1246	8.1441	7.4142	7.1952
H17	2.9146	3.1955	2.8797	2.1919	4.3471	1.0945	5.4840	6.8418	3.1824	3.8640	2.2569	2.5163	3.0795	4.7356	4.5735	1.7640		1.7686	5.5527	5.5765	7.6674	7.0552	7.0874
H18	2.8251	2.5549	3.4731	2.1787	4.1942	1.0966	5.2457	6.5612	4.1397	4.2797	3.0610	3.0821	2.5419	4.2730	4.7745	1.7693	1.7686		5.5873	5.0521	7.3588	7.0000	6.5907
H19	2.8826	3.1683	2.8481	4.3169	2.1690	5.4434	1.0965	2.1563	3.1431	2.2363	3.8373	4.5405	4.7058	3.0624	2.4943	6.3968	5.5527	5.5873		1.7556	2.4969	2.5247	3.0755
H20	2.7861	2.5156	3.4332	4.1602	2.1575	5.1992	1.0990	2.1636	4.0977	3.0251	4.2430	4.7395	4.2427	2.5312	3.0648	6.1246	5.5765	5.0521	1.7556		2.5130	3.0817	2.5248
H21	4.7704	4.8675	5.2257	6.0074	3.5052	7.3092	2.1864	1.0953	5.4752	4.7057	6.2254	6.2522	5.9827	3.7373	3.8065	8.1441	7.6674	7.3588	2.4969	2.5130		1.7700	1.7707
H22	4.2826	4.7529	4.7681	5.2481	2.8111	6.7013	2.1800	1.0964	4.7067	4.5362	5.8527	5.2145	5.2281	3.0530	2.6252	7.4142	7.0552	7.0000	2.5247	3.0817	1.7700		1.7680
H23	4.2287	4.3508	5.1493	5.1342	2.8130	6.5176	2.1803	1.0963	5.4045	4.9791	6.1365	5.4059	4.8292	2.5304	3.1877	7.1952	7.0874	6.5907	3.0755	2.5248	1.7707	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	110.358	C1	C3	H10	111.940
C1	C3	H11	112.042	C1	C4	C6	115.364
C1	C4	H12	108.442	C1	C4	H13	108.422
C1	C5	C7	115.716	C1	C5	H14	108.868
C1	C5	H15	108.698	H2	C1	C3	107.810
H2	C1	C4	107.261	H2	C1	C5	107.459
C3	C1	C4	111.481	C3	C1	C5	111.473
C4	C1	C5	111.121	C4	C6	H16	111.561
C4	C6	H17	112.180	C4	C6	H18	110.959
C5	C7	C8	113.434	C5	C7	H19	109.815
C5	C7	H20	108.719	C6	C4	H12	109.452
C6	C4	H13	108.722	C7	C5	H14	108.103
C7	C5	H15	108.968	C7	C8	H21	112.063
C7	C8	H22	111.134	C7	C8	H23	111.100
C8	C7	H19	108.992	C8	C7	H20	109.499
H9	C3	H10	107.681	H9	C3	H11	107.690
H10	C3	H11	106.910	H12	C4	H13	106.035
H14	C5	H15	106.063	H16	C6	H17	106.984
H16	C6	H18	107.446	H17	C6	H18	107.462
H19	C7	H20	106.123	H21	C8	H22	107.475
H21	C8	H23	107.493	H22	C8	H23	107.351

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.133
2	H	0.104
3	C	-0.432
4	C	0.043
5	C	-0.286
6	C	-0.472
7	C	-0.009
8	C	-0.583
9	H	0.123
10	H	0.121
11	H	0.120
12	H	0.119
13	H	0.105
14	H	0.111
15	H	0.129
16	H	0.111
17	H	0.125
18	H	0.118
19	H	0.115
20	H	0.109
21	H	0.114
22	H	0.124
23	H	0.125

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	-0.079	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.118	0.429	-0.262
y	0.429	-49.237	0.290
z	-0.262	0.290	-48.647

Traceless
	x	y	z
x	-1.176	0.429	-0.262
y	0.429	0.146	0.290
z	-0.262	0.290	1.030

Polar
3z²-r²	2.061
x²-y²	-0.881
xy	0.429
xz	-0.262
yz	0.290

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

	x	y	z
x	16.279	-0.057	0.104
y	-0.057	12.906	-0.148
z	0.104	-0.148	11.885

<r²> (average value of r²) Å²

<r²>	363.084
(<r²>)^1/2	19.055

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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