CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-276.426456
Energy at 298.15K	-276.443671
Nuclear repulsion energy	323.721851

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3003	28.24
2	A	3124	2996	59.48
3	A	3119	2992	32.60
4	A	3115	2988	10.11
5	A	3115	2988	57.57
6	A	3114	2987	51.58
7	A	3081	2955	29.45
8	A	3066	2941	22.85
9	A	3050	2926	9.58
10	A	3048	2924	29.99
11	A	3045	2921	28.45
12	A	3044	2920	39.48
13	A	3038	2914	35.12
14	A	3030	2907	32.18
15	A	3016	2893	10.67
16	A	3003	2880	5.92
17	A	1515	1453	8.97
18	A	1510	1448	10.23
19	A	1506	1445	3.54
20	A	1500	1438	5.39
21	A	1499	1438	2.25
22	A	1497	1436	9.25
23	A	1494	1433	1.12
24	A	1488	1428	0.05
25	A	1476	1416	0.24
26	A	1416	1358	9.40
27	A	1414	1356	3.92
28	A	1412	1354	2.42
29	A	1400	1343	0.91
30	A	1385	1328	0.15
31	A	1381	1325	1.09
32	A	1340	1285	0.19
33	A	1330	1276	0.58
34	A	1306	1252	0.47
35	A	1288	1236	0.19
36	A	1260	1209	1.63
37	A	1203	1154	0.02
38	A	1184	1136	2.36
39	A	1181	1133	2.80
40	A	1103	1058	1.65
41	A	1074	1030	1.01
42	A	1060	1016	0.12
43	A	1043	1000	0.53
44	A	1003	963	4.80
45	A	972	932	2.93
46	A	948	909	2.29
47	A	895	858	1.16
48	A	868	833	0.58
49	A	830	796	0.15
50	A	777	745	3.83
51	A	741	710	2.16
52	A	501	481	0.24
53	A	434	416	0.19
54	A	375	360	0.13
55	A	320	307	0.04
56	A	292	280	0.00
57	A	258	248	0.00
58	A	241	231	0.00
59	A	212	204	0.03
60	A	151	145	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) 47730.9 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 45783.5 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 mPW1PW91/cc-pVTZ

A	B	C
0.19444	0.03673	0.03311

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.138	-0.208
H2	-0.587	0.111	-1.305
C3	-0.762	1.586	0.229
C4	-1.699	-0.762	0.294
C5	0.783	-0.416	0.245
C6	-3.075	-0.440	-0.267
C7	2.005	0.250	-0.372
C8	3.308	-0.411	0.048
H9	-0.747	1.663	1.319
H10	0.023	2.234	-0.160
H11	-1.713	1.988	-0.119
H12	-1.728	-0.715	1.388
H13	-1.450	-1.798	0.046
H14	0.817	-1.485	0.010
H15	0.847	-0.348	1.337
H16	-3.815	-1.163	0.077
H17	-3.423	0.547	0.035
H18	-3.070	-0.469	-1.359
H19	2.036	1.307	-0.099
H20	1.915	0.221	-1.463
H21	4.171	0.076	-0.408
H22	3.439	-0.370	1.131
H23	3.329	-1.463	-0.244

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		1.0974	1.5245	1.5298	1.5292	2.5734	2.5807	3.9234	2.1654	2.1781	2.1777	2.1491	2.1421	2.1448	2.1510	3.5098	2.8943	2.8196	2.8563	2.7839	4.7434	4.2555	4.2128
H2	1.0974		2.1346	2.1341	2.1353	2.7510	2.7584	4.1568	3.0525	2.4874	2.4894	3.0386	2.4923	2.4999	3.0413	3.7351	3.1664	2.5495	3.1250	2.5104	4.8420	4.7305	4.3517
C3	1.5245	2.1346		2.5285	2.5288	3.1146	3.1306	4.5373	1.0932	1.0896	1.0896	2.7509	3.4574	3.4597	2.7487	4.1114	2.8630	3.4737	2.8305	3.4484	5.1976	4.7210	5.1234
C4	1.5298	2.1341	2.5285		2.5065	1.5209	3.8970	5.0253	2.7994	3.4849	2.7812	1.0951	1.0936	2.6332	2.7825	2.1654	2.1805	2.1676	4.2874	4.1373	5.9704	5.2205	5.1044
C5	1.5292	2.1353	2.5288	2.5065		3.8923	1.5225	2.5327	2.7957	2.7867	3.4849	2.7753	2.6338	1.0948	1.0962	4.6621	4.3204	4.1738	2.1578	2.1459	3.4847	2.8001	2.7952
C6	2.5734	2.7510	3.1146	1.5209	3.8923		5.1277	6.3911	3.5159	4.0935	2.7885	2.1516	2.1401	4.0395	4.2389	1.0905	1.0901	1.0919	5.4038	5.1741	7.2654	6.6630	6.4847
C7	2.5807	2.7584	3.1306	3.8970	1.5225	5.1277		1.5208	3.5254	2.8124	4.1119	4.2386	4.0382	2.1372	2.1497	6.0063	5.4513	5.2192	1.0921	1.0942	2.1730	2.1683	2.1687
C8	3.9234	4.1568	4.5373	5.0253	2.5327	6.3911	1.5208		4.7287	4.2232	5.5675	5.2205	4.9564	2.7128	2.7791	7.1633	6.7992	6.5314	2.1432	2.1497	1.0904	1.0916	1.0916
H9	2.1654	3.0525	1.0932	2.7994	2.7957	3.5159	3.5254	4.7287		1.7627	1.7627	2.5729	3.7538	3.7506	2.5656	4.3530	3.1710	4.1367	3.1431	4.1114	5.4481	4.6572	5.3685
H10	2.1781	2.4874	1.0896	3.4849	2.7867	4.0935	2.8124	4.2232	1.7627		1.7532	3.7623	4.2970	3.8065	3.0963	5.1309	3.8411	4.2780	2.2171	3.0544	4.6824	4.4855	4.9601
H11	2.1777	2.4894	1.0896	2.7812	3.4849	2.7885	4.1119	5.5675	1.7627	1.7532		3.0944	3.7986	4.2990	3.7591	3.7936	2.2416	3.0685	3.8101	4.2537	6.1933	5.8023	6.1108
H12	2.1491	3.0386	2.7509	1.0951	2.7753	2.1516	4.2386	5.2205	2.5729	3.7623	3.0944		1.7469	2.9951	2.6020	2.5056	2.5089	3.0668	4.5237	4.7200	6.2167	5.1854	5.3660
H13	2.1421	2.4923	3.4574	1.0936	2.6338	2.1401	4.0382	4.9564	3.7538	4.2970	3.7986	1.7469		2.2893	3.0083	2.4489	3.0644	2.5222	4.6703	4.2048	5.9423	5.2080	4.7993
H14	2.1448	2.4999	3.4597	2.6332	1.0948	4.0395	2.1372	2.7128	3.7506	3.8065	4.2990	2.9951	2.2893		1.7481	4.6443	4.7022	4.2443	3.0481	2.5073	3.7224	3.0618	2.5242
H15	2.1510	3.0413	2.7487	2.7825	1.0962	4.2389	2.1497	2.7791	2.5656	3.0963	3.7591	2.6020	3.0083	1.7481		4.8986	4.5532	4.7568	2.4925	3.0504	3.7778	2.6004	3.1467
H16	3.5098	3.7351	4.1114	2.1654	4.6621	1.0905	6.0063	7.1633	4.3530	5.1309	3.7936	2.5056	2.4489	4.6443	4.8986		1.7555	1.7604	6.3537	6.0934	8.0962	7.3738	7.1574
H17	2.8943	3.1664	2.8630	2.1805	4.3204	1.0901	5.4513	6.7992	3.1710	3.8411	2.2416	2.5089	3.0644	4.7022	4.5532	1.7555		1.7610	5.5130	5.5543	7.6212	7.0095	7.0500
H18	2.8196	2.5495	3.4737	2.1676	4.1738	1.0919	5.2192	6.5314	4.1367	4.2780	3.0685	3.0668	2.5222	4.2443	4.7568	1.7604	1.7610		5.5502	5.0337	7.3227	6.9695	6.5702
H19	2.8563	3.1250	2.8305	4.2874	2.1578	5.4038	1.0921	2.1432	3.1431	2.2171	3.8101	4.5237	4.6703	3.0481	2.4925	6.3537	5.5130	5.5502		1.7473	2.4838	2.5087	3.0602
H20	2.7839	2.5104	3.4484	4.1373	2.1459	5.1741	1.0942	2.1497	4.1114	3.0544	4.2537	4.7200	4.2048	2.5073	3.0504	6.0934	5.5543	5.0337	1.7473		2.4937	3.0654	2.5136
H21	4.7434	4.8420	5.1976	5.9704	3.4847	7.2654	2.1730	1.0904	5.4481	4.6824	6.1933	6.2167	5.9423	3.7224	3.7778	8.0962	7.6212	7.3227	2.4838	2.4937		1.7612	1.7619
H22	4.2555	4.7305	4.7210	5.2205	2.8001	6.6630	2.1683	1.0916	4.6572	4.4855	5.8023	5.1854	5.2080	3.0618	2.6004	7.3738	7.0095	6.9695	2.5087	3.0654	1.7612		1.7598
H23	4.2128	4.3517	5.1234	5.1044	2.7952	6.4847	2.1687	1.0916	5.3685	4.9601	6.1108	5.3660	4.7993	2.5242	3.1467	7.1574	7.0500	6.5702	3.0602	2.5136	1.7619	1.7598

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	110.548	C1	C3	H10	111.779
C1	C3	H11	111.750	C1	C4	C6	115.031
C1	C4	H12	108.791	C1	C4	H13	108.333
C1	C5	C7	115.488	C1	C5	H14	108.509
C1	C5	H15	108.911	H2	C1	C3	107.894
H2	C1	C4	107.500	H2	C1	C5	107.631
C3	C1	C4	111.753	C3	C1	C5	111.810
C4	C1	C5	110.046	C4	C6	H16	110.960
C4	C6	H17	112.207	C4	C6	H18	111.053
C5	C7	C8	112.655	C5	C7	H19	110.152
C5	C7	H20	109.092	C6	C4	H12	109.598
C6	C4	H13	108.784	C7	C5	H14	108.378
C7	C5	H15	109.269	C7	C8	H21	111.586
C7	C8	H22	111.133	C7	C8	H23	111.167
C8	C7	H19	109.114	C8	C7	H20	109.503
H9	C3	H10	107.717	H9	C3	H11	107.716
H10	C3	H11	107.126	H12	C4	H13	105.908
H14	C5	H15	105.853	H16	C6	H17	107.238
H16	C6	H18	107.538	H17	C6	H18	107.627
H19	C7	H20	106.111	H21	C8	H22	107.636
H21	C8	H23	107.694	H22	C8	H23	107.431

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.036
2	H	0.066
3	C	-0.276
4	C	-0.139
5	C	-0.129
6	C	-0.280
7	C	-0.151
8	C	-0.271
9	H	0.079
10	H	0.090
11	H	0.090
12	H	0.074
13	H	0.075
14	H	0.072
15	H	0.072
16	H	0.089
17	H	0.087
18	H	0.082
19	H	0.082
20	H	0.075
21	H	0.087
22	H	0.082
23	H	0.081

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

	x	y	z	Total
	0.001	-0.019	-0.070	0.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.285	0.395	-0.259
y	0.395	-48.497	0.294
z	-0.259	0.294	-47.968

Traceless
	x	y	z
x	-1.053	0.395	-0.259
y	0.395	0.129	0.294
z	-0.259	0.294	0.923

Polar
3z²-r²	1.846
x²-y²	-0.788
xy	0.395
xz	-0.259
yz	0.294

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

	x	y	z
x	15.053	-0.018	0.068
y	-0.018	11.995	-0.096
z	0.068	-0.096	11.141

<r²> (average value of r²) Å²

<r²>	358.818
(<r²>)^1/2	18.942

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

using model chemistry: mPW1PW91/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: mPW1PW91/cc-pVTZ

States and conformations

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