CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-276.381900
Energy at 298.15K	-276.399102
Nuclear repulsion energy	323.193911

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	2993	35.27
2	A	3128	2985	82.38
3	A	3124	2981	36.82
4	A	3120	2978	13.76
5	A	3120	2978	100.99
6	A	3119	2977	39.75
7	A	3086	2945	35.70
8	A	3071	2931	26.08
9	A	3054	2915	9.25
10	A	3052	2913	26.98
11	A	3049	2910	38.42
12	A	3048	2909	40.60
13	A	3043	2904	47.44
14	A	3035	2896	36.56
15	A	3021	2883	10.57
16	A	3009	2872	7.78
17	A	1538	1468	8.27
18	A	1528	1458	20.66
19	A	1526	1456	0.40
20	A	1520	1451	7.19
21	A	1518	1449	7.47
22	A	1517	1448	7.82
23	A	1511	1442	0.86
24	A	1504	1435	0.08
25	A	1491	1423	0.26
26	A	1432	1367	11.85
27	A	1429	1364	5.67
28	A	1427	1362	2.53
29	A	1413	1349	0.83
30	A	1396	1332	0.19
31	A	1394	1330	1.21
32	A	1349	1287	0.26
33	A	1344	1282	0.59
34	A	1317	1257	0.48
35	A	1301	1241	0.26
36	A	1269	1211	1.25
37	A	1208	1153	0.02
38	A	1189	1135	2.10
39	A	1187	1133	2.99
40	A	1109	1058	1.99
41	A	1079	1030	1.32
42	A	1065	1017	0.12
43	A	1049	1001	0.59
44	A	1011	965	4.92
45	A	979	934	3.50
46	A	953	910	2.34
47	A	899	858	1.28
48	A	874	834	0.73
49	A	832	794	0.20
50	A	779	744	4.17
51	A	743	709	2.08
52	A	506	483	0.25
53	A	435	415	0.20
54	A	378	361	0.15
55	A	323	309	0.04
56	A	300	286	0.00
57	A	261	249	0.00
58	A	242	231	0.00
59	A	212	202	0.04
60	A	150	143	0.01
61	A	105	100	0.01
62	A	74	71	0.00
63	A	59	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47967.8 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 45780.4 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 mPW1PW91/6-311G*

A	B	C
0.19462	0.03663	0.03296

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.135	-0.216
H2	-0.586	0.110	-1.315
C3	-0.764	1.583	0.226
C4	-1.700	-0.770	0.283
C5	0.785	-0.423	0.238
C6	-3.083	-0.433	-0.257
C7	2.011	0.275	-0.341
C8	3.313	-0.421	0.035
H9	-0.748	1.661	1.318
H10	0.019	2.236	-0.163
H11	-1.716	1.988	-0.120
H12	-1.718	-0.745	1.380
H13	-1.459	-1.805	0.014
H14	0.830	-1.486	-0.033
H15	0.834	-0.394	1.335
H16	-3.820	-1.171	0.066
H17	-3.436	0.543	0.083
H18	-3.089	-0.423	-1.351
H19	2.050	1.314	-0.001
H20	1.921	0.317	-1.433
H21	4.180	0.095	-0.383
H22	3.444	-0.458	1.120
H23	3.334	-1.451	-0.331

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		1.1000	1.5263	1.5326	1.5319	2.5785	2.5861	3.9284	2.1712	2.1827	2.1826	2.1546	2.1470	2.1480	2.1563	3.5161	2.9122	2.8206	2.8795	2.7768	4.7516	4.2701	4.2131
H2	1.1000		2.1392	2.1380	2.1384	2.7659	2.7784	4.1594	3.0607	2.4932	2.4973	3.0458	2.4890	2.4885	3.0481	3.7434	3.2044	2.5597	3.1819	2.5178	4.8562	4.7425	4.3314
C3	1.5263	2.1392		2.5330	2.5341	3.1104	3.1197	4.5463	1.0953	1.0916	1.0916	2.7678	3.4648	3.4672	2.7733	4.1174	2.8710	3.4518	2.8358	3.4002	5.1989	4.7616	5.1285
C4	1.5326	2.1380	2.5330		2.5089	1.5230	3.9054	5.0308	2.8086	3.4920	2.7883	1.0973	1.0960	2.6479	2.7690	2.1692	2.1862	2.1733	4.2997	4.1518	5.9807	5.2209	5.1162
C5	1.5319	2.1384	2.5341	2.5089		3.8991	1.5252	2.5363	2.8037	2.7964	3.4927	2.7694	2.6445	1.0972	1.0984	4.6686	4.3326	4.1870	2.1626	2.1518	3.4908	2.8023	2.8067
C6	2.5785	2.7659	3.1104	1.5230	3.8991		5.1437	6.4024	3.5098	4.0936	2.7839	2.1549	2.1432	4.0583	4.2285	1.0925	1.0921	1.0940	5.4283	5.1945	7.2836	6.6710	6.4972
C7	2.5861	2.7784	3.1197	3.9054	1.5252	5.1437		1.5228	3.5054	2.8014	4.1085	4.2315	4.0612	2.1420	2.1541	6.0220	5.4703	5.2459	1.0944	1.0966	2.1770	2.1736	2.1739
C8	3.9284	4.1594	4.5463	5.0308	2.5363	6.4024	1.5228		4.7404	4.2363	5.5785	5.2172	4.9686	2.7023	2.7989	7.1727	6.8175	6.5502	2.1460	2.1530	1.0925	1.0936	1.0936
H9	2.1712	3.0607	1.0953	2.8086	2.8037	3.5098	3.5054	4.7404		1.7645	1.7646	2.5948	3.7710	3.7705	2.5938	4.3622	3.1625	4.1167	3.1130	4.0619	5.4440	4.7018	5.3913
H10	2.1827	2.4932	1.0916	3.4920	2.7964	4.0936	2.8014	4.2363	1.7645		1.7537	3.7798	4.3069	3.8114	3.1348	5.1388	3.8559	4.2595	2.2363	2.9856	4.6849	4.5428	4.9606
H11	2.1826	2.4973	1.0916	2.7883	3.4927	2.7839	4.1085	5.5785	1.7646	1.7537		3.1183	3.8047	4.3082	3.7814	3.8008	2.2559	3.0352	3.8281	4.2127	6.1988	5.8443	6.1135
H12	2.1546	3.0458	2.7678	1.0973	2.7694	2.1549	4.2315	5.2172	2.5948	3.7798	3.1183		1.7486	3.0059	2.5761	2.5162	2.5088	3.0735	4.5104	4.7202	6.2130	5.1764	5.3799
H13	2.1470	2.4890	3.4648	1.0960	2.6445	2.1432	4.0612	4.9686	3.7710	4.3069	3.8047	1.7486		2.3117	2.9989	2.4456	3.0702	2.5362	4.6951	4.2450	5.9641	5.2038	4.8181
H14	2.1480	2.4885	3.4672	2.6479	1.0972	4.0583	2.1420	2.7023	3.7705	3.8114	4.3082	3.0059	2.3117		1.7496	4.6622	4.7252	4.2694	3.0542	2.5297	3.7210	3.0362	2.5216
H15	2.1563	3.0481	2.7733	2.7690	1.0984	4.2285	2.1541	2.7989	2.5938	3.1348	3.7814	2.5761	2.9989	1.7496		4.8866	4.5474	4.7547	2.4862	3.0572	3.7931	2.6197	3.1845
H16	3.5161	3.7434	4.1174	2.1692	4.6686	1.0925	6.0220	7.1727	4.3622	5.1388	3.8008	2.5162	2.4456	4.6622	4.8866		1.7566	1.7619	6.3754	6.1176	8.1129	7.3753	7.1706
H17	2.9122	3.2044	2.8710	2.1862	4.3326	1.0921	5.4703	6.8175	3.1625	3.8559	2.2559	2.5088	3.0702	4.7252	4.5474	1.7566		1.7634	5.5408	5.5720	7.6438	7.0297	7.0693
H18	2.8206	2.5597	3.4518	2.1733	4.1870	1.0940	5.2459	6.5502	4.1167	4.2595	3.0352	3.0735	2.5362	4.2694	4.7547	1.7619	1.7634		5.5902	5.0650	7.3519	6.9852	6.5839
H19	2.8795	3.1819	2.8358	4.2997	2.1626	5.4283	1.0944	2.1460	3.1130	2.2363	3.8281	4.5104	4.6951	3.0542	2.4862	6.3754	5.5408	5.5902		1.7498	2.4840	2.5183	3.0662
H20	2.7768	2.5178	3.4002	4.1518	2.1518	5.1945	1.0966	2.1530	4.0619	2.9856	4.2127	4.7202	4.2450	2.5297	3.0572	6.1176	5.5720	5.0650	1.7498		2.5012	3.0722	2.5164
H21	4.7516	4.8562	5.1989	5.9807	3.4908	7.2836	2.1770	1.0925	5.4440	4.6849	6.1988	6.2130	5.9641	3.7210	3.7931	8.1129	7.6438	7.3519	2.4840	2.5012		1.7628	1.7633
H22	4.2701	4.7425	4.7616	5.2209	2.8023	6.6710	2.1736	1.0936	4.7018	4.5428	5.8443	5.1764	5.2038	3.0362	2.6197	7.3753	7.0297	6.9852	2.5183	3.0722	1.7628		1.7621
H23	4.2131	4.3314	5.1285	5.1162	2.8067	6.4972	2.1739	1.0936	5.3913	4.9606	6.1135	5.3799	4.8181	2.5216	3.1845	7.1706	7.0693	6.5839	3.0662	2.5164	1.7633	1.7621

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	110.761	C1	C3	H10	111.903
C1	C3	H11	111.892	C1	C4	C6	115.099
C1	C4	H12	108.894	C1	C4	H13	108.383
C1	C5	C7	115.542	C1	C5	H14	108.438
C1	C5	H15	109.010	H2	C1	C3	107.986
H2	C1	C4	107.468	H2	C1	C5	107.548
C3	C1	C4	111.803	C3	C1	C5	111.915
C4	C1	C5	109.908	C4	C6	H16	110.997
C4	C6	H17	112.391	C4	C6	H18	111.238
C5	C7	C8	112.636	C5	C7	H19	110.209
C5	C7	H20	109.224	C6	C4	H12	109.573
C6	C4	H13	108.743	C7	C5	H14	108.431
C7	C5	H15	109.298	C7	C8	H21	111.642
C7	C8	H22	111.299	C7	C8	H23	111.324
C8	C7	H19	109.071	C8	C7	H20	109.487
H9	C3	H10	107.583	H9	C3	H11	107.584
H10	C3	H11	106.881	H12	C4	H13	105.731
H14	C5	H15	105.664	H16	C6	H17	107.048
H16	C6	H18	107.377	H17	C6	H18	107.541
H19	C7	H20	105.996	H21	C8	H22	107.484
H21	C8	H23	107.530	H22	C8	H23	107.342

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	H	0.208
3	C	-0.654
4	C	-0.423
5	C	-0.418
6	C	-0.661
7	C	-0.442
8	C	-0.652
9	H	0.214
10	H	0.231
11	H	0.230
12	H	0.212
13	H	0.218
14	H	0.216
15	H	0.211
16	H	0.224
17	H	0.224
18	H	0.218
19	H	0.222
20	H	0.214
21	H	0.221
22	H	0.218
23	H	0.218

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

	x	y	z	Total
	0.003	-0.015	-0.067	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.419	0.419	-0.248
y	0.419	-48.674	0.289
z	-0.248	0.289	-48.171

Traceless
	x	y	z
x	-0.996	0.419	-0.248
y	0.419	0.121	0.289
z	-0.248	0.289	0.876

Polar
3z²-r²	1.751
x²-y²	-0.745
xy	0.419
xz	-0.248
yz	0.289

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

	x	y	z
x	13.989	0.007	0.037
y	0.007	11.303	-0.085
z	0.037	-0.085	10.582

<r²> (average value of r²) Å²

<r²>	360.077
(<r²>)^1/2	18.976

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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