CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-276.454724
Energy at 298.15K	-276.471916
Nuclear repulsion energy	321.563804

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	2998	40.04
2	A	3094	2990	89.20
3	A	3087	2983	51.08
4	A	3086	2982	31.18
5	A	3084	2980	116.80
6	A	3083	2979	21.62
7	A	3052	2950	37.46
8	A	3038	2935	28.92
9	A	3027	2925	22.85
10	A	3025	2923	35.27
11	A	3023	2921	43.57
12	A	3022	2920	22.79
13	A	3013	2912	46.66
14	A	3007	2906	29.09
15	A	2993	2893	8.22
16	A	2978	2878	7.72
17	A	1536	1484	8.58
18	A	1528	1477	15.87
19	A	1526	1474	0.93
20	A	1518	1467	5.74
21	A	1517	1466	4.10
22	A	1516	1465	9.92
23	A	1511	1460	0.87
24	A	1504	1454	0.04
25	A	1493	1442	0.21
26	A	1432	1383	10.03
27	A	1429	1381	2.35
28	A	1426	1378	3.70
29	A	1406	1359	0.61
30	A	1394	1347	0.28
31	A	1388	1341	1.84
32	A	1351	1305	0.14
33	A	1342	1297	0.81
34	A	1317	1273	0.57
35	A	1300	1257	0.30
36	A	1270	1227	1.72
37	A	1205	1164	0.02
38	A	1181	1141	5.23
39	A	1172	1133	0.23
40	A	1092	1055	2.69
41	A	1064	1028	0.37
42	A	1048	1013	0.36
43	A	1035	1000	0.55
44	A	1002	968	3.17
45	A	979	946	3.01
46	A	942	910	2.28
47	A	884	854	0.94
48	A	874	845	0.56
49	A	824	796	0.32
50	A	777	751	2.97
51	A	744	719	1.91
52	A	506	489	0.15
53	A	438	423	0.16
54	A	376	363	0.13
55	A	321	310	0.03
56	A	298	288	0.00
57	A	259	251	0.00
58	A	241	233	0.00
59	A	212	205	0.03
60	A	153	148	0.01
61	A	106	102	0.01
62	A	77	74	0.00
63	A	62	60	0.02

Unscaled Zero Point Vibrational Energy (zpe) 47644.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 46039.2 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 B3LYP/6-311G*

A	B	C
0.19191	0.03617	0.03257

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.140	-0.210
H2	-0.588	0.114	-1.310
C3	-0.771	1.598	0.228
C4	-1.711	-0.770	0.291
C5	0.790	-0.417	0.248
C6	-3.100	-0.446	-0.266
C7	2.023	0.260	-0.362
C8	3.334	-0.420	0.042
H9	-0.764	1.682	1.321
H10	0.015	2.250	-0.158
H11	-1.722	2.003	-0.127
H12	-1.739	-0.735	1.388
H13	-1.464	-1.807	0.033
H14	0.827	-1.487	0.004
H15	0.850	-0.360	1.344
H16	-3.836	-1.184	0.066
H17	-3.460	0.534	0.056
H18	-3.100	-0.454	-1.361
H19	2.063	1.314	-0.066
H20	1.933	0.256	-1.456
H21	4.199	0.077	-0.405
H22	3.471	-0.407	1.128
H23	3.355	-1.467	-0.277

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		1.1005	1.5352	1.5415	1.5411	2.5955	2.6025	3.9540	2.1808	2.1910	2.1910	2.1637	2.1554	2.1565	2.1647	3.5327	2.9270	2.8407	2.8879	2.8003	4.7756	4.2939	4.2435
H2	1.1005		2.1451	2.1457	2.1466	2.7766	2.7821	4.1829	3.0675	2.5013	2.5009	3.0535	2.5016	2.5082	3.0554	3.7577	3.2079	2.5756	3.1647	2.5296	4.8724	4.7639	4.3720
C3	1.5352	2.1451		2.5485	2.5493	3.1373	3.1542	4.5786	1.0962	1.0924	1.0925	2.7796	3.4802	3.4817	2.7765	4.1417	2.8965	3.4866	2.8636	3.4567	5.2365	4.7783	5.1650
C4	1.5415	2.1457	2.5485		2.5260	1.5314	3.9283	5.0630	2.8229	3.5078	2.8047	1.0981	1.0967	2.6530	2.7991	2.1764	2.1948	2.1819	4.3255	4.1694	6.0109	5.2619	5.1448
C5	1.5411	2.1466	2.5493	2.5260		3.9237	1.5335	2.5523	2.8232	2.8071	3.5083	2.7925	2.6567	1.0978	1.0991	4.6922	4.3595	4.2100	2.1711	2.1595	3.5062	2.8221	2.8208
C6	2.5955	2.7766	3.1373	1.5314	3.9237		5.1724	6.4412	3.5357	4.1212	2.8133	2.1616	2.1492	4.0718	4.2663	1.0937	1.0930	1.0950	5.4578	5.2190	7.3191	6.7176	6.5349
C7	2.6025	2.7821	3.1542	3.9283	1.5335	5.1724		1.5310	3.5527	2.8346	4.1378	4.2673	4.0729	2.1483	2.1614	6.0493	5.5062	5.2685	1.0951	1.0975	2.1840	2.1822	2.1826
C8	3.9540	4.1829	4.5786	5.0630	2.5523	6.4412	1.5310		4.7798	4.2645	5.6094	5.2581	4.9941	2.7241	2.8051	7.2101	6.8608	6.5854	2.1528	2.1597	1.0937	1.0947	1.0946
H9	2.1808	3.0675	1.0962	2.8229	2.8232	3.5357	3.5527	4.7798		1.7656	1.7656	2.6069	3.7842	3.7823	2.6026	4.3843	3.1914	4.1485	3.1699	4.1249	5.4941	4.7262	5.4252
H10	2.1910	2.5013	1.0924	3.5078	2.8071	4.1212	2.8346	4.2645	1.7656		1.7551	3.7922	4.3228	3.8276	3.1251	5.1646	3.8819	4.2970	2.2534	3.0557	4.7210	4.5452	4.9987
H11	2.1910	2.5009	1.0925	2.8047	3.5083	2.8133	4.1378	5.6094	1.7656	1.7551		3.1295	3.8223	4.3239	3.7899	3.8289	2.2829	3.0753	3.8476	4.2634	6.2328	5.8613	6.1515
H12	2.1637	3.0535	2.7796	1.0981	2.7925	2.1616	4.2673	5.2581	2.6069	3.7922	3.1295		1.7500	3.0115	2.6166	2.5191	2.5193	3.0808	4.5570	4.7494	6.2562	5.2274	5.4090
H13	2.1554	2.5016	3.4802	1.0967	2.6567	2.1492	4.0729	4.9941	3.7842	4.3228	3.8223	1.7500		2.3137	3.0278	2.4525	3.0770	2.5403	4.7101	4.2442	5.9844	5.2456	4.8405
H14	2.1565	2.5082	3.4817	2.6530	1.0978	4.0718	2.1483	2.7241	3.7823	3.8276	4.3239	3.0115	2.3137		1.7510	4.6733	4.7403	4.2845	3.0615	2.5282	3.7393	3.0692	2.5429
H15	2.1647	3.0554	2.7765	2.7991	1.0991	4.2663	2.1614	2.8051	2.6026	3.1251	3.7899	2.6166	3.0278	1.7510		4.9263	4.5864	4.7886	2.5018	3.0646	3.8035	2.6307	3.1823
H16	3.5327	3.7577	4.1417	2.1764	4.6922	1.0937	6.0493	7.2101	4.3843	5.1646	3.8289	2.5191	2.4525	4.6733	4.9263		1.7587	1.7636	6.4066	6.1373	8.1468	7.4246	7.2041
H17	2.9270	3.2079	2.8965	2.1948	4.3595	1.0930	5.5062	6.8608	3.1914	3.8819	2.2829	2.5193	3.0770	4.7403	4.5864	1.7587		1.7649	5.5789	5.6080	7.6868	7.0767	7.1106
H18	2.8407	2.5756	3.4866	2.1819	4.2100	1.0950	5.2685	6.5854	4.1485	4.2970	3.0753	3.0808	2.5403	4.2845	4.7886	1.7636	1.7649		5.6085	5.0839	7.3808	7.0273	6.6234
H19	2.8879	3.1647	2.8636	4.3255	2.1711	5.4578	1.0951	2.1528	3.1699	2.2534	3.8476	4.5570	4.7101	3.0615	2.5018	6.4066	5.5789	5.6085		1.7511	2.4916	2.5238	3.0737
H20	2.8003	2.5296	3.4567	4.1694	2.1595	5.2190	1.0975	2.1597	4.1249	3.0557	4.2634	4.7494	4.2442	2.5282	3.0646	6.1373	5.6080	5.0839	1.7511		2.5045	3.0794	2.5264
H21	4.7756	4.8724	5.2365	6.0109	3.5062	7.3191	2.1840	1.0937	5.4941	4.7210	6.2328	6.2562	5.9844	3.7393	3.8035	8.1468	7.6868	7.3808	2.4916	2.5045		1.7646	1.7651
H22	4.2939	4.7639	4.7783	5.2619	2.8221	6.7176	2.1822	1.0947	4.7262	4.5452	5.8613	5.2274	5.2456	3.0692	2.6307	7.4246	7.0767	7.0273	2.5238	3.0794	1.7646		1.7640
H23	4.2435	4.3720	5.1650	5.1448	2.8208	6.5349	2.1826	1.0946	5.4252	4.9987	6.1515	5.4090	4.8405	2.5429	3.1823	7.2041	7.1106	6.6234	3.0737	2.5264	1.7651	1.7640

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	110.840	C1	C3	H10	111.888
C1	C3	H11	111.879	C1	C4	C6	115.261
C1	C4	H12	108.947	C1	C4	H13	108.386
C1	C5	C7	115.658	C1	C5	H14	108.445
C1	C5	H15	109.005	H2	C1	C3	107.805
H2	C1	C4	107.432	H2	C1	C5	107.534
C3	C1	C4	111.853	C3	C1	C5	111.935
C4	C1	C5	110.056	C4	C6	H16	110.904
C4	C6	H17	112.432	C4	C6	H18	111.264
C5	C7	C8	112.782	C5	C7	H19	110.253
C5	C7	H20	109.203	C6	C4	H12	109.475
C6	C4	H13	108.593	C7	C5	H14	108.318
C7	C5	H15	109.256	C7	C8	H21	111.543
C7	C8	H22	111.335	C7	C8	H23	111.375
C8	C7	H19	108.987	C8	C7	H20	109.389
H9	C3	H10	107.553	H9	C3	H11	107.550
H10	C3	H11	106.891	H12	C4	H13	105.751
H14	C5	H15	105.696	H16	C6	H17	107.087
H16	C6	H18	107.368	H17	C6	H18	107.538
H19	C7	H20	105.998	H21	C8	H22	107.479
H21	C8	H23	107.527	H22	C8	H23	107.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.199
2	H	0.187
3	C	-0.616
4	C	-0.386
5	C	-0.386
6	C	-0.619
7	C	-0.398
8	C	-0.611
9	H	0.197
10	H	0.212
11	H	0.212
12	H	0.194
13	H	0.200
14	H	0.197
15	H	0.192
16	H	0.207
17	H	0.207
18	H	0.201
19	H	0.203
20	H	0.196
21	H	0.206
22	H	0.202
23	H	0.202

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

	x	y	z	Total
	0.003	-0.016	-0.073	0.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.234	0.421	-0.271
y	0.421	-49.368	0.294
z	-0.271	0.294	-48.866

Traceless
	x	y	z
x	-1.117	0.421	-0.271
y	0.421	0.182	0.294
z	-0.271	0.294	0.935

Polar
3z²-r²	1.870
x²-y²	-0.865
xy	0.421
xz	-0.271
yz	0.294

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

	x	y	z
x	14.197	0.014	0.036
y	0.014	11.451	-0.081
z	0.036	-0.081	10.736

<r²> (average value of r²) Å²

<r²>	364.533
(<r²>)^1/2	19.093

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

using model chemistry: B3LYP/6-311G*

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: B3LYP/6-311G*

States and conformations

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