CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-274.813543
Energy at 298.15K	-274.830870
Nuclear repulsion energy	321.552899

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3014	25.56
2	A	3129	3008	74.24
3	A	3125	3004	22.61
4	A	3123	3002	78.49
5	A	3122	3001	9.94
6	A	3120	2999	19.87
7	A	3096	2976	12.96
8	A	3079	2959	18.01
9	A	3065	2946	6.59
10	A	3053	2934	22.87
11	A	3051	2932	25.26
12	A	3050	2932	23.89
13	A	3048	2930	23.99
14	A	3039	2922	30.26
15	A	3029	2911	3.50
16	A	3025	2908	5.35
17	A	1575	1514	12.23
18	A	1566	1505	20.90
19	A	1564	1503	0.06
20	A	1561	1501	8.08
21	A	1558	1498	11.26
22	A	1555	1495	2.42
23	A	1547	1487	1.20
24	A	1541	1481	0.65
25	A	1528	1468	0.27
26	A	1458	1401	15.47
27	A	1454	1398	3.41
28	A	1448	1391	12.05
29	A	1415	1360	0.45
30	A	1395	1341	2.21
31	A	1391	1337	0.67
32	A	1369	1315	0.51
33	A	1362	1309	0.23
34	A	1338	1287	0.56
35	A	1321	1270	0.77
36	A	1294	1243	0.75
37	A	1223	1176	0.23
38	A	1199	1152	6.34
39	A	1184	1138	0.41
40	A	1109	1066	9.87
41	A	1077	1035	1.87
42	A	1060	1019	4.02
43	A	1034	994	0.91
44	A	1014	975	0.54
45	A	1004	966	8.11
46	A	952	915	4.23
47	A	897	862	1.20
48	A	891	857	1.91
49	A	838	806	1.30
50	A	790	760	5.61
51	A	758	729	4.56
52	A	512	492	0.74
53	A	439	422	0.38
54	A	381	367	0.26
55	A	326	313	0.09
56	A	300	289	0.00
57	A	266	255	0.00
58	A	247	237	0.01
59	A	220	211	0.05
60	A	154	148	0.05
61	A	110	106	0.01
62	A	79	76	0.00
63	A	64	61	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48327.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 46451.9 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 B3PW91/3-21G

A	B	C
0.19250	0.03625	0.03277

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.130	-0.221
H2	-0.596	0.100	-1.322
C3	-0.761	1.587	0.240
C4	-1.713	-0.769	0.308
C5	0.790	-0.427	0.250
C6	-3.095	-0.428	-0.276
C7	2.013	0.250	-0.396
C8	3.331	-0.404	0.057
H9	-0.740	1.635	1.337
H10	0.035	2.232	-0.148
H11	-1.718	1.993	-0.106
H12	-1.742	-0.691	1.405
H13	-1.473	-1.815	0.065
H14	0.829	-1.503	0.021
H15	0.853	-0.328	1.345
H16	-3.853	-1.135	0.083
H17	-3.414	0.580	0.012
H18	-3.071	-0.481	-1.372
H19	2.031	1.316	-0.136
H20	1.924	0.182	-1.489
H21	4.196	0.081	-0.410
H22	3.443	-0.329	1.147
H23	3.345	-1.467	-0.214

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		1.1020	1.5396	1.5455	1.5454	2.5844	2.5940	3.9494	2.1730	2.1899	2.1902	2.1641	2.1620	2.1655	2.1664	3.5292	2.8867	2.8180	2.8621	2.8010	4.7726	4.2662	4.2307
H2	1.1020		2.1625	2.1593	2.1611	2.7609	2.7720	4.1921	3.0739	2.5141	2.5141	3.0621	2.5224	2.5307	3.0652	3.7566	3.1551	2.5432	3.1276	2.5266	4.8778	4.7523	4.3836
C3	1.5396	2.1625		2.5421	2.5417	3.1266	3.1435	4.5538	1.0985	1.0958	1.0958	2.7401	3.4797	3.4818	2.7369	4.1227	2.8473	3.4945	2.8294	3.4890	5.2211	4.7074	5.1372
C4	1.5455	2.1593	2.5421		2.5270	1.5391	3.9264	5.0633	2.7905	3.5034	2.7931	1.1001	1.0998	2.6617	2.8029	2.1829	2.1916	2.1794	4.3084	4.1671	6.0132	5.2419	5.1329
C5	1.5454	2.1611	2.5417	2.5270		3.9209	1.5400	2.5483	2.7888	2.7933	3.5033	2.7949	2.6612	1.1008	1.1012	4.6999	4.3299	4.1883	2.1746	2.1642	3.5067	2.8017	2.7976
C6	2.5844	2.7609	3.1266	1.5391	3.9209		5.1544	6.4350	3.5221	4.1100	2.7905	2.1745	2.1613	4.0802	4.2696	1.0968	1.0958	1.0975	5.4165	5.2000	7.3106	6.6917	6.5243
C7	2.5940	2.7720	3.1435	3.9264	1.5400	5.1544		1.5398	3.5356	2.8110	4.1277	4.2689	4.0780	2.1562	2.1700	6.0464	5.4523	5.2281	1.0973	1.0994	2.1900	2.1814	2.1815
C8	3.9494	4.1921	4.5538	5.0633	2.5483	6.4350	1.5398		4.7299	4.2257	5.5912	5.2562	5.0070	2.7326	2.7934	7.2213	6.8168	6.5599	2.1653	2.1713	1.0966	1.0973	1.0973
H9	2.1730	3.0739	1.0985	2.7905	2.7888	3.5221	3.5356	4.7299		1.7789	1.7792	2.5336	3.7494	3.7478	2.5283	4.3518	3.1654	4.1533	3.1545	4.1476	5.4624	4.6252	5.3594
H10	2.1899	2.5141	1.0958	3.5034	2.7933	4.1100	2.8110	4.2257	1.7789		1.7695	3.7572	4.3244	3.8228	3.0747	5.1489	3.8279	4.3019	2.1959	3.0940	4.6918	4.4554	4.9649
H11	2.1902	2.5141	1.0958	2.7931	3.5033	2.7905	4.1277	5.5912	1.7792	1.7695		3.0803	3.8194	4.3274	3.7550	3.7920	2.2108	3.0911	3.8091	4.2964	6.2228	5.7957	6.1335
H12	2.1641	3.0621	2.7401	1.1001	2.7949	2.1745	4.2689	5.2562	2.5336	3.7572	3.0803		1.7691	3.0305	2.6207	2.5309	2.5212	3.0860	4.5426	4.7515	6.2567	5.2032	5.3942
H13	2.1620	2.5224	3.4797	1.0998	2.6612	2.1613	4.0780	5.0070	3.7494	4.3244	3.8194	1.7691		2.3240	3.0434	2.4753	3.0833	2.5292	4.7035	4.2362	5.9969	5.2481	4.8391
H14	2.1655	2.5307	3.4818	2.6617	1.1008	4.0802	2.1562	2.7326	3.7478	3.8228	4.3274	3.0305	2.3240		1.7709	4.6975	4.7275	4.2658	3.0689	2.5136	3.7458	3.0781	2.5272
H15	2.1664	3.0652	2.7369	2.8029	1.1012	4.2696	2.1700	2.7934	2.5283	3.0747	3.7550	2.6207	3.0434	1.7709		4.9393	4.5622	4.7755	2.5067	3.0726	3.7978	2.5971	3.1527
H16	3.5292	3.7566	4.1227	2.1829	4.6999	1.0968	6.0464	7.2213	4.3518	5.1489	3.7920	2.5309	2.4753	4.6975	4.9393		1.7719	1.7765	6.3779	6.1306	8.1557	7.4170	7.2124
H17	2.8867	3.1551	2.8473	2.1916	4.3299	1.0958	5.4523	6.8168	3.1654	3.8279	2.2108	2.5212	3.0833	4.7275	4.5622	1.7719		1.7773	5.4964	5.5598	7.6385	7.0094	7.0665
H18	2.8180	2.5432	3.4945	2.1794	4.1883	1.0975	5.2281	6.5599	4.1533	4.3019	3.0911	3.0860	2.5292	4.2658	4.7755	1.7765	1.7773		5.5483	5.0403	7.3521	6.9852	6.5941
H19	2.8621	3.1276	2.8294	4.3084	2.1746	5.4165	1.0973	2.1653	3.1545	2.1959	3.8091	4.5426	4.7035	3.0689	2.5067	6.3779	5.4964	5.5483		1.7692	2.5082	2.5194	3.0795
H20	2.8010	2.5266	3.4890	4.1671	2.1642	5.2000	1.0994	2.1713	4.1476	3.0940	4.2964	4.7515	4.2362	2.5136	3.0726	6.1306	5.5598	5.0403	1.7692		2.5174	3.0845	2.5230
H21	4.7726	4.8778	5.2211	6.0132	3.5067	7.3106	2.1900	1.0966	5.4624	4.6918	6.2228	6.2567	5.9969	3.7458	3.7978	8.1557	7.6385	7.3521	2.5082	2.5174		1.7773	1.7776
H22	4.2662	4.7523	4.7074	5.2419	2.8017	6.6917	2.1814	1.0973	4.6252	4.4554	5.7957	5.2032	5.2481	3.0781	2.5971	7.4170	7.0094	6.9852	2.5194	3.0845	1.7773		1.7762
H23	4.2307	4.3836	5.1372	5.1329	2.7976	6.5243	2.1815	1.0973	5.3594	4.9649	6.1335	5.3942	4.8391	2.5272	3.1527	7.2124	7.0665	6.5941	3.0795	2.5230	1.7776	1.7762

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	109.781	C1	C3	H10	111.277
C1	C3	H11	111.299	C1	C4	C6	113.827
C1	C4	H12	108.600	C1	C4	H13	108.448
C1	C5	C7	114.432	C1	C5	H14	108.675
C1	C5	H15	108.724	H2	C1	C3	108.764
H2	C1	C4	108.117	H2	C1	C5	108.268
C3	C1	C4	110.968	C3	C1	C5	110.955
C4	C1	C5	109.679	C4	C6	H16	110.701
C4	C6	H17	111.458	C4	C6	H18	110.378
C5	C7	C8	111.670	C5	C7	H19	109.949
C5	C7	H20	109.012	C6	C4	H12	109.848
C6	C4	H13	108.836	C7	C5	H14	108.317
C7	C5	H15	109.369	C7	C8	H21	111.226
C7	C8	H22	110.499	C7	C8	H23	110.509
C8	C7	H19	109.235	C8	C7	H20	109.581
H9	C3	H10	108.330	H9	C3	H11	108.356
H10	C3	H11	107.691	H12	C4	H13	107.058
H14	C5	H15	107.073	H16	C6	H17	107.823
H16	C6	H18	108.105	H17	C6	H18	108.258
H19	C7	H20	107.292	H21	C8	H22	108.205
H21	C8	H23	108.237	H22	C8	H23	108.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.269
2	H	0.206
3	C	-0.597
4	C	-0.398
5	C	-0.372
6	C	-0.621
7	C	-0.437
8	C	-0.613
9	H	0.201
10	H	0.210
11	H	0.210
12	H	0.204
13	H	0.207
14	H	0.203
15	H	0.201
16	H	0.208
17	H	0.210
18	H	0.206
19	H	0.213
20	H	0.208
21	H	0.207
22	H	0.207
23	H	0.206

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

	x	y	z	Total
	-0.003	-0.006	-0.027	0.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.307	0.201	-0.130
y	0.201	-47.934	0.181
z	-0.130	0.181	-47.687

Traceless
	x	y	z
x	-0.497	0.201	-0.130
y	0.201	0.063	0.181
z	-0.130	0.181	0.434

Polar
3z²-r²	0.868
x²-y²	-0.373
xy	0.201
xz	-0.130
yz	0.181

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

	x	y	z
x	12.503	0.066	-0.010
y	0.066	10.010	0.015
z	-0.010	0.015	9.459

<r²> (average value of r²) Å²

<r²>	361.992
(<r²>)^1/2	19.026

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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