CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-276.352112
Energy at 298.15K	-276.369312
Nuclear repulsion energy	322.832213

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3005	28.13
2	A	3151	2999	58.15
3	A	3148	2996	30.77
4	A	3144	2992	45.45
5	A	3143	2991	14.74
6	A	3142	2990	55.59
7	A	3107	2956	35.01
8	A	3091	2941	24.45
9	A	3074	2925	8.85
10	A	3067	2918	26.67
11	A	3064	2915	24.43
12	A	3063	2915	40.14
13	A	3058	2910	37.09
14	A	3048	2900	36.42
15	A	3034	2887	12.94
16	A	3024	2877	8.10
17	A	1530	1456	7.83
18	A	1524	1450	8.72
19	A	1521	1448	3.15
20	A	1515	1442	5.35
21	A	1514	1441	1.79
22	A	1512	1439	8.66
23	A	1508	1435	0.90
24	A	1502	1429	0.07
25	A	1490	1418	0.15
26	A	1431	1362	9.22
27	A	1428	1359	4.94
28	A	1427	1358	0.44
29	A	1414	1346	0.69
30	A	1395	1327	0.46
31	A	1390	1322	0.88
32	A	1346	1280	0.19
33	A	1336	1271	0.57
34	A	1311	1248	0.48
35	A	1294	1231	0.39
36	A	1265	1204	2.64
37	A	1208	1149	0.02
38	A	1189	1131	2.60
39	A	1186	1129	3.72
40	A	1109	1055	1.79
41	A	1079	1026	1.71
42	A	1066	1014	0.13
43	A	1047	996	0.65
44	A	1009	960	4.90
45	A	977	929	3.47
46	A	953	907	2.39
47	A	900	856	1.32
48	A	873	831	0.79
49	A	833	792	0.23
50	A	780	742	4.45
51	A	744	708	2.23
52	A	505	480	0.32
53	A	436	415	0.21
54	A	378	359	0.16
55	A	323	307	0.04
56	A	297	283	0.00
57	A	262	250	0.01
58	A	244	232	0.01
59	A	215	204	0.04
60	A	151	143	0.01
61	A	106	101	0.01
62	A	75	71	0.00
63	A	61	58	0.01

Unscaled Zero Point Vibrational Energy (zpe) 48087.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 45755.0 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 mPW1PW91/6-31G**

A	B	C
0.19403	0.03652	0.03290

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.136	-0.213
H2	-0.588	0.112	-1.313
C3	-0.764	1.586	0.229
C4	-1.703	-0.769	0.288
C5	0.786	-0.423	0.241
C6	-3.086	-0.435	-0.261
C7	2.012	0.263	-0.357
C8	3.318	-0.415	0.043
H9	-0.750	1.662	1.322
H10	0.023	2.237	-0.159
H11	-1.716	1.991	-0.120
H12	-1.725	-0.735	1.385
H13	-1.461	-1.806	0.024
H14	0.826	-1.490	-0.016
H15	0.842	-0.376	1.337
H16	-3.827	-1.165	0.075
H17	-3.432	0.550	0.063
H18	-3.088	-0.442	-1.356
H19	2.045	1.313	-0.049
H20	1.923	0.270	-1.451
H21	4.183	0.089	-0.395
H22	3.448	-0.412	1.130
H23	3.339	-1.458	-0.286

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		1.1007	1.5287	1.5347	1.5341	2.5812	2.5885	3.9342	2.1722	2.1840	2.1836	2.1559	2.1493	2.1512	2.1581	3.5196	2.9062	2.8258	2.8718	2.7863	4.7561	4.2704	4.2215
H2	1.1007		2.1404	2.1410	2.1415	2.7657	2.7738	4.1676	3.0615	2.4939	2.4958	3.0483	2.4956	2.4995	3.0508	3.7485	3.1907	2.5617	3.1576	2.5195	4.8582	4.7459	4.3519
C3	1.5287	2.1404		2.5364	2.5371	3.1173	3.1304	4.5494	1.0959	1.0925	1.0926	2.7660	3.4687	3.4711	2.7672	4.1203	2.8677	3.4682	2.8353	3.4315	5.2059	4.7473	5.1348
C4	1.5347	2.1410	2.5364		2.5135	1.5248	3.9097	5.0395	2.8091	3.4954	2.7904	1.0981	1.0968	2.6476	2.7817	2.1707	2.1863	2.1737	4.3010	4.1538	5.9878	5.2315	5.1215
C5	1.5341	2.1415	2.5371	2.5135		3.9043	1.5270	2.5398	2.8060	2.7958	3.4956	2.7771	2.6468	1.0980	1.0992	4.6750	4.3325	4.1900	2.1642	2.1530	3.4941	2.8064	2.8052
C6	2.5812	2.7657	3.1173	1.5248	3.9043		5.1467	6.4112	3.5161	4.1008	2.7895	2.1569	2.1454	4.0595	4.2417	1.0932	1.0930	1.0946	5.4247	5.1968	7.2894	6.6801	6.5063
C7	2.5885	2.7738	3.1304	3.9097	1.5270	5.1467		1.5247	3.5220	2.8093	4.1165	4.2426	4.0602	2.1436	2.1560	6.0267	5.4684	5.2447	1.0953	1.0973	2.1783	2.1742	2.1745
C8	3.9342	4.1676	4.5494	5.0395	2.5398	6.4112	1.5247		4.7427	4.2342	5.5821	5.2283	4.9768	2.7142	2.7936	7.1841	6.8189	6.5570	2.1486	2.1554	1.0932	1.0944	1.0943
H9	2.1722	3.0615	1.0959	2.8091	2.8060	3.5161	3.5220	4.7427		1.7670	1.7671	2.5893	3.7705	3.7692	2.5861	4.3612	3.1653	4.1313	3.1320	4.0955	5.4547	4.6854	5.3889
H10	2.1840	2.4939	1.0925	3.4954	2.7958	4.1008	2.8093	4.2342	1.7670		1.7574	3.7786	4.3104	3.8150	3.1206	5.1433	3.8520	4.2767	2.2253	3.0248	4.6876	4.5171	4.9666
H11	2.1836	2.4958	1.0926	2.7904	3.4956	2.7895	4.1165	5.5821	1.7671	1.7574		3.1145	3.8083	4.3120	3.7782	3.8020	2.2486	3.0546	3.8225	4.2407	6.2047	5.8312	6.1226
H12	2.1559	3.0483	2.7660	1.0981	2.7771	2.1569	4.2426	5.2283	2.5893	3.7786	3.1145		1.7515	3.0067	2.5931	2.5137	2.5126	3.0749	4.5241	4.7291	6.2255	5.1892	5.3817
H13	2.1493	2.4956	3.4687	1.0968	2.6468	2.1454	4.0602	4.9768	3.7705	4.3104	3.8083	1.7515		2.3089	3.0123	2.4519	3.0721	2.5320	4.6929	4.2348	5.9682	5.2209	4.8223
H14	2.1512	2.4995	3.4711	2.6476	1.0980	4.0595	2.1436	2.7142	3.7692	3.8150	4.3120	3.0067	2.3089		1.7527	4.6653	4.7225	4.2679	3.0568	2.5217	3.7291	3.0571	2.5276
H15	2.1581	3.0508	2.7672	2.7817	1.0992	4.2417	2.1560	2.7936	2.5861	3.1206	3.7782	2.5931	3.0123	1.7527		4.9011	4.5557	4.7652	2.4943	3.0594	3.7918	2.6136	3.1688
H16	3.5196	3.7485	4.1203	2.1707	4.6750	1.0932	6.0267	7.1841	4.3612	5.1433	3.8020	2.5137	2.4519	4.6653	4.9011		1.7599	1.7648	6.3747	6.1198	8.1213	7.3891	7.1811
H17	2.9062	3.1907	2.8677	2.1863	4.3325	1.0930	5.4684	6.8189	3.1653	3.8520	2.2486	2.5126	3.0721	4.7225	4.5557	1.7599		1.7654	5.5314	5.5728	7.6433	7.0282	7.0717
H18	2.8258	2.5617	3.4682	2.1737	4.1900	1.0946	5.2447	6.5570	4.1313	4.2767	3.0546	3.0749	2.5320	4.2679	4.7652	1.7648	1.7654		5.5801	5.0627	7.3537	6.9924	6.5944
H19	2.8718	3.1576	2.8353	4.3010	2.1642	5.4247	1.0953	2.1486	3.1320	2.2253	3.8225	4.5241	4.6929	3.0568	2.4943	6.3747	5.5314	5.5801		1.7521	2.4882	2.5166	3.0683
H20	2.7863	2.5195	3.4315	4.1538	2.1530	5.1968	1.0973	2.1554	4.0955	3.0248	4.2407	4.7291	4.2348	2.5217	3.0594	6.1198	5.5728	5.0627	1.7521		2.5009	3.0737	2.5193
H21	4.7561	4.8582	5.2059	5.9878	3.4941	7.2894	2.1783	1.0932	5.4547	4.6876	6.2047	6.2255	5.9682	3.7291	3.7918	8.1213	7.6433	7.3537	2.4882	2.5009		1.7656	1.7662
H22	4.2704	4.7459	4.7473	5.2315	2.8064	6.6801	2.1742	1.0944	4.6854	4.5171	5.8312	5.1892	5.2209	3.0571	2.6136	7.3891	7.0282	6.9924	2.5166	3.0737	1.7656		1.7642
H23	4.2215	4.3519	5.1348	5.1215	2.8052	6.5063	2.1745	1.0943	5.3889	4.9666	6.1226	5.3817	4.8223	2.5276	3.1688	7.1811	7.0717	6.5944	3.0683	2.5193	1.7662	1.7642

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	110.637	C1	C3	H10	111.781
C1	C3	H11	111.750	C1	C4	C6	115.059
C1	C4	H12	108.816	C1	C4	H13	108.377
C1	C5	C7	115.473	C1	C5	H14	108.495
C1	C5	H15	108.960	H2	C1	C3	107.877
H2	C1	C4	107.524	H2	C1	C5	107.602
C3	C1	C4	111.786	C3	C1	C5	111.861
C4	C1	C5	109.982	C4	C6	H16	110.944
C4	C6	H17	112.214	C4	C6	H18	111.101
C5	C7	C8	112.658	C5	C7	H19	110.149
C5	C7	H20	109.149	C6	C4	H12	109.561
C6	C4	H13	108.746	C7	C5	H14	108.381
C7	C5	H15	109.273	C7	C8	H21	111.563
C7	C8	H22	111.161	C7	C8	H23	111.191
C8	C7	H19	109.082	C8	C7	H20	109.500
H9	C3	H10	107.686	H9	C3	H11	107.702
H10	C3	H11	107.075	H12	C4	H13	105.882
H14	C5	H15	105.823	H16	C6	H17	107.217
H16	C6	H18	107.533	H17	C6	H18	107.611
H19	C7	H20	106.091	H21	C8	H22	107.626
H21	C8	H23	107.682	H22	C8	H23	107.422

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	H	0.114
3	C	-0.387
4	C	-0.232
5	C	-0.219
6	C	-0.400
7	C	-0.247
8	C	-0.397
9	H	0.124
10	H	0.129
11	H	0.128
12	H	0.119
13	H	0.121
14	H	0.116
15	H	0.116
16	H	0.129
17	H	0.131
18	H	0.129
19	H	0.126
20	H	0.123
21	H	0.128
22	H	0.130
23	H	0.129

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

	x	y	z	Total
	-0.002	-0.011	-0.041	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.241	0.277	-0.162
y	0.277	-47.754	0.191
z	-0.162	0.191	-47.385

Traceless
	x	y	z
x	-0.672	0.277	-0.162
y	0.277	0.059	0.191
z	-0.162	0.191	0.613

Polar
3z²-r²	1.226
x²-y²	-0.487
xy	0.277
xz	-0.162
yz	0.191

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

	x	y	z
x	13.296	0.052	0.003
y	0.052	10.679	-0.014
z	0.003	-0.014	10.043

<r²> (average value of r²) Å²

<r²>	360.203
(<r²>)^1/2	18.979

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

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