CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-274.906680
Energy at 298.15K	-274.924015
Nuclear repulsion energy	320.661093

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3014	27.99
2	A	3117	3008	81.67
3	A	3112	3003	23.29
4	A	3111	3002	80.22
5	A	3109	3000	19.52
6	A	3106	2997	25.29
7	A	3084	2976	13.37
8	A	3067	2959	20.08
9	A	3054	2947	9.17
10	A	3049	2942	15.18
11	A	3046	2939	24.21
12	A	3044	2937	41.38
13	A	3042	2936	12.71
14	A	3033	2927	28.79
15	A	3021	2915	6.31
16	A	3017	2911	2.73
17	A	1581	1526	10.35
18	A	1574	1518	15.60
19	A	1572	1517	0.08
20	A	1568	1513	6.32
21	A	1566	1511	8.71
22	A	1564	1509	1.87
23	A	1557	1502	0.78
24	A	1550	1495	0.30
25	A	1538	1484	0.17
26	A	1466	1414	9.78
27	A	1461	1410	2.62
28	A	1456	1404	8.33
29	A	1420	1370	1.04
30	A	1399	1350	2.32
31	A	1395	1346	0.48
32	A	1376	1328	0.36
33	A	1367	1319	0.30
34	A	1344	1297	0.20
35	A	1327	1280	0.38
36	A	1299	1254	1.28
37	A	1228	1184	0.17
38	A	1199	1157	6.87
39	A	1179	1138	0.18
40	A	1106	1067	7.89
41	A	1076	1038	3.57
42	A	1048	1012	1.84
43	A	1020	984	0.62
44	A	1012	977	1.12
45	A	998	963	4.90
46	A	943	910	3.55
47	A	899	868	0.81
48	A	881	850	1.45
49	A	835	806	1.55
50	A	788	760	3.43
51	A	761	735	4.01
52	A	513	495	0.52
53	A	441	425	0.32
54	A	380	367	0.24
55	A	324	313	0.07
56	A	300	289	0.00
57	A	264	255	0.00
58	A	247	238	0.00
59	A	221	213	0.05
60	A	156	151	0.05
61	A	113	109	0.01
62	A	81	78	0.00
63	A	67	64	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48297.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 46602.0 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 B3LYP/3-21G

A	B	C
0.19094	0.03598	0.03253

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.132	-0.216
H2	-0.598	0.100	-1.316
C3	-0.763	1.597	0.239
C4	-1.721	-0.768	0.314
C5	0.793	-0.426	0.256
C6	-3.106	-0.435	-0.282
C7	2.020	0.241	-0.405
C8	3.344	-0.404	0.059
H9	-0.744	1.651	1.335
H10	0.034	2.239	-0.150
H11	-1.718	2.002	-0.109
H12	-1.757	-0.682	1.409
H13	-1.478	-1.813	0.080
H14	0.827	-1.503	0.038
H15	0.862	-0.314	1.348
H16	-3.864	-1.138	0.084
H17	-3.426	0.576	-0.010
H18	-3.077	-0.503	-1.376
H19	2.037	1.311	-0.167
H20	1.931	0.151	-1.496
H21	4.206	0.073	-0.420
H22	3.458	-0.307	1.145
H23	3.360	-1.472	-0.191

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	1.5454	1.5511	1.5509	2.5950	2.6038	3.9650	2.1777	2.1937	2.1941	2.1687	2.1655	2.1691	2.1705	3.5382	2.8931	2.8306	2.8656	2.8138	4.7857	4.2793	4.2490
H2	1.1007		2.1654	2.1615	2.1635	2.7654	2.7750	4.2050	3.0755	2.5168	2.5161	3.0631	2.5266	2.5362	3.0659	3.7624	3.1517	2.5525	3.1189	2.5353	4.8867	4.7617	4.4041
C3	1.5454	2.1654		2.5532	2.5522	3.1455	3.1618	4.5720	1.0976	1.0948	1.0948	2.7487	3.4885	3.4900	2.7432	4.1376	2.8636	3.5184	2.8432	3.5153	5.2389	4.7186	5.1572
C4	1.5511	2.1615	2.5532		2.5380	1.5442	3.9409	5.0846	2.8019	3.5126	2.8022	1.0989	1.0986	2.6663	2.8194	2.1863	2.1952	2.1832	4.3216	4.1784	6.0315	5.2658	5.1542
C5	1.5509	2.1635	2.5522	2.5380		3.9361	1.5451	2.5587	2.8006	2.8003	3.5121	2.8107	2.6670	1.0995	1.1000	4.7138	4.3447	4.2010	2.1779	2.1675	3.5150	2.8122	2.8073
C6	2.5950	2.7654	3.1455	1.5442	3.9361		5.1719	6.4593	3.5423	4.1267	2.8099	2.1773	2.1639	4.0881	4.2920	1.0959	1.0948	1.0966	5.4325	5.2143	7.3313	6.7190	6.5491
C7	2.6038	2.7750	3.1618	3.9409	1.5451	5.1719		1.5446	3.5579	2.8281	4.1426	4.2910	4.0855	2.1594	2.1731	6.0626	5.4707	5.2419	1.0962	1.0984	2.1928	2.1851	2.1851
C8	3.9650	4.2050	4.5720	5.0846	2.5587	6.4593	1.5446		4.7505	4.2407	5.6075	5.2843	5.0237	2.7467	2.7978	7.2448	6.8412	6.5805	2.1685	2.1739	1.0957	1.0965	1.0964
H9	2.1777	3.0755	1.0976	2.8019	2.8006	3.5423	3.5579	4.7505		1.7772	1.7774	2.5453	3.7574	3.7552	2.5389	4.3676	3.1875	4.1759	3.1791	4.1742	5.4843	4.6404	5.3781
H10	2.1937	2.5168	1.0948	3.5126	2.8003	4.1267	2.8281	4.2407	1.7772		1.7689	3.7651	4.3314	3.8298	3.0741	5.1623	3.8419	4.3248	2.2070	3.1251	4.7082	4.4593	4.9827
H11	2.1941	2.5161	1.0948	2.8022	3.5121	2.8099	4.1426	5.6075	1.7774	1.7689		3.0845	3.8277	4.3343	3.7616	3.8076	2.2273	3.1191	3.8184	4.3201	6.2382	5.8055	6.1529
H12	2.1687	3.0631	2.7487	1.0989	2.8107	2.1773	4.2910	5.2843	2.5453	3.7651	3.0845		1.7673	3.0383	2.6462	2.5299	2.5265	3.0874	4.5666	4.7685	6.2833	5.2357	5.4192
H13	2.1655	2.5266	3.4885	1.0986	2.6670	2.1639	4.0855	5.0237	3.7574	4.3314	3.8277	1.7673		2.3259	3.0547	2.4795	3.0845	2.5289	4.7092	4.2384	6.0098	5.2695	4.8573
H14	2.1691	2.5362	3.4900	2.6663	1.0995	4.0881	2.1594	2.7467	3.7552	3.8298	4.3343	3.0383	2.3259		1.7690	4.7049	4.7345	4.2712	3.0702	2.5122	3.7569	3.0951	2.5434
H15	2.1705	3.0659	2.7432	2.8194	1.1000	4.2920	2.1731	2.7978	2.5389	3.0741	3.7616	2.6462	3.0547	1.7690		4.9609	4.5859	4.7935	2.5134	3.0738	3.8021	2.6037	3.1533
H16	3.5382	3.7624	4.1376	2.1863	4.7138	1.0959	6.0626	7.2448	4.3676	5.1623	3.8076	2.5299	2.4795	4.7049	4.9609		1.7711	1.7753	6.3932	6.1426	8.1756	7.4448	7.2362
H17	2.8931	3.1517	2.8636	2.1952	4.3447	1.0948	5.4707	6.8412	3.1875	3.8419	2.2273	2.5265	3.0845	4.7345	4.5859	1.7711		1.7757	5.5145	5.5755	7.6599	7.0365	7.0905
H18	2.8306	2.5525	3.5184	2.1832	4.2010	1.0966	5.2419	6.5805	4.1759	4.3248	3.1191	3.0874	2.5289	4.2712	4.7935	1.7753	1.7757		5.5594	5.0520	7.3685	7.0078	6.6165
H19	2.8656	3.1189	2.8432	4.3216	2.1779	5.4325	1.0962	2.1685	3.1791	2.2070	3.8184	4.5666	4.7092	3.0702	2.5134	6.3932	5.5145	5.5594		1.7673	2.5105	2.5225	3.0813
H20	2.8138	2.5353	3.5153	4.1784	2.1675	5.2143	1.0984	2.1739	4.1742	3.1251	4.3201	4.7685	4.2384	2.5122	3.0738	6.1426	5.5755	5.0520	1.7673		2.5184	3.0859	2.5259
H21	4.7857	4.8867	5.2389	6.0315	3.5150	7.3313	2.1928	1.0957	5.4843	4.7082	6.2382	6.2833	6.0098	3.7569	3.8021	8.1756	7.6599	7.3685	2.5105	2.5184		1.7760	1.7763
H22	4.2793	4.7617	4.7186	5.2658	2.8122	6.7190	2.1851	1.0965	4.6404	4.4593	5.8055	5.2357	5.2695	3.0951	2.6037	7.4448	7.0365	7.0078	2.5225	3.0859	1.7760		1.7749
H23	4.2490	4.4041	5.1572	5.1542	2.8073	6.5491	2.1851	1.0964	5.3781	4.9827	6.1529	5.4192	4.8573	2.5434	3.1533	7.2362	7.0905	6.6165	3.0813	2.5259	1.7763	1.7749

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	109.803	C1	C3	H10	111.235
C1	C3	H11	111.269	C1	C4	C6	113.938
C1	C4	H12	108.647	C1	C4	H13	108.422
C1	C5	C7	114.497	C1	C5	H14	108.647
C1	C5	H15	108.738	H2	C1	C3	108.668
H2	C1	C4	107.994	H2	C1	C5	108.157
C3	C1	C4	111.084	C3	C1	C5	111.029
C4	C1	C5	109.805	C4	C6	H16	110.657
C4	C6	H17	111.434	C4	C6	H18	110.372
C5	C7	C8	111.817	C5	C7	H19	109.918
C5	C7	H20	108.982	C6	C4	H12	109.777
C6	C4	H13	108.758	C7	C5	H14	108.292
C7	C5	H15	109.329	C7	C8	H21	111.163
C7	C8	H22	110.508	C7	C8	H23	110.517
C8	C7	H19	109.223	C8	C7	H20	109.518
H9	C3	H10	108.315	H9	C3	H11	108.334
H10	C3	H11	107.781	H12	C4	H13	107.070
H14	C5	H15	107.084	H16	C6	H17	107.891
H16	C6	H18	108.130	H17	C6	H18	108.243
H19	C7	H20	107.274	H21	C8	H22	108.224
H21	C8	H23	108.251	H22	C8	H23	108.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	H	0.180
3	C	-0.539
4	C	-0.351
5	C	-0.329
6	C	-0.558
7	C	-0.386
8	C	-0.550
9	H	0.180
10	H	0.189
11	H	0.188
12	H	0.181
13	H	0.183
14	H	0.180
15	H	0.177
16	H	0.186
17	H	0.189
18	H	0.184
19	H	0.190
20	H	0.184
21	H	0.184
22	H	0.185
23	H	0.185

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

	x	y	z	Total
	-0.004	-0.000	-0.031	0.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.690	0.199	-0.142
y	0.199	-48.269	0.180
z	-0.142	0.180	-48.039

Traceless
	x	y	z
x	-0.536	0.199	-0.142
y	0.199	0.095	0.180
z	-0.142	0.180	0.441

Polar
3z²-r²	0.882
x²-y²	-0.421
xy	0.199
xz	-0.142
yz	0.180

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

	x	y	z
x	12.516	0.070	-0.012
y	0.070	9.978	0.018
z	-0.012	0.018	9.424

<r²> (average value of r²) Å²

<r²>	364.593
(<r²>)^1/2	19.094

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

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