CCCBDB calculation results Page

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

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-273.061461
Energy at 298.15K	-273.078256
Nuclear repulsion energy	318.919297

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3108	1.98
2	A	3509	3106	2.71
3	A	3507	3104	2.81
4	A	3505	3102	3.59
5	A	3503	3101	1.97
6	A	3502	3099	1.86
7	A	3476	3076	5.05
8	A	3464	3066	2.72
9	A	3459	3061	0.37
10	A	3382	2993	5.48
11	A	3366	2979	6.86
12	A	3357	2971	4.26
13	A	3353	2967	1.40
14	A	3337	2954	2.33
15	A	3334	2950	2.44
16	A	3331	2948	3.05
17	A	1704	1508	1.95
18	A	1703	1507	3.63
19	A	1701	1505	3.45
20	A	1694	1499	2.26
21	A	1693	1498	0.55
22	A	1693	1498	7.09
23	A	1686	1493	0.48
24	A	1676	1483	0.09
25	A	1670	1478	0.17
26	A	1585	1403	2.30
27	A	1583	1401	0.68
28	A	1582	1400	0.47
29	A	1554	1375	0.37
30	A	1530	1354	1.04
31	A	1513	1339	3.17
32	A	1466	1297	0.55
33	A	1439	1274	0.14
34	A	1416	1253	1.42
35	A	1401	1240	3.54
36	A	1376	1217	4.46
37	A	1311	1160	0.87
38	A	1282	1135	8.86
39	A	1273	1126	0.27
40	A	1192	1055	1.85
41	A	1163	1030	1.50
42	A	1146	1014	0.21
43	A	1134	1003	0.68
44	A	1092	966	4.68
45	A	1066	943	4.45
46	A	1029	910	2.68
47	A	972	861	2.06
48	A	948	839	0.68
49	A	899	796	0.44
50	A	841	744	6.31
51	A	798	707	5.27
52	A	523	463	0.38
53	A	452	400	0.66
54	A	384	340	0.24
55	A	330	292	0.06
56	A	299	264	0.02
57	A	250	221	0.00
58	A	235	208	0.00
59	A	208	184	0.02
60	A	157	139	0.08
61	A	106	94	0.01
62	A	75	66	0.00
63	A	63	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 52892.4 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 46809.7 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/STO-3G

A	B	C
0.18729	0.03564	0.03216

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.142	-0.208
H2	-0.592	0.110	-1.313
C3	-0.771	1.618	0.236
C4	-1.730	-0.773	0.315
C5	0.798	-0.427	0.272
C6	-3.118	-0.449	-0.291
C7	2.030	0.244	-0.396
C8	3.361	-0.415	0.046
H9	-0.761	1.696	1.333
H10	0.029	2.255	-0.162
H11	-1.729	2.013	-0.129
H12	-1.783	-0.695	1.414
H13	-1.478	-1.819	0.077
H14	0.825	-1.507	0.051
H15	0.872	-0.319	1.367
H16	-3.866	-1.174	0.064
H17	-3.458	0.555	-0.004
H18	-3.085	-0.501	-1.389
H19	2.058	1.315	-0.141
H20	1.933	0.171	-1.492
H21	4.216	0.075	-0.442
H22	3.493	-0.334	1.134
H23	3.376	-1.481	-0.223

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		1.1058	1.5534	1.5629	1.5629	2.6111	2.6152	3.9847	2.1961	2.1989	2.1985	2.1884	2.1777	2.1793	2.1891	3.5531	2.9182	2.8461	2.8844	2.8192	4.7988	4.3117	4.2728
H2	1.1058		2.1697	2.1742	2.1755	2.7822	2.7812	4.2128	3.0898	2.5130	2.5133	3.0832	2.5378	2.5460	3.0842	3.7763	3.1822	2.5678	3.1381	2.5323	4.8866	4.7829	4.4119
C3	1.5534	2.1697		2.5769	2.5774	3.1717	3.1836	4.6090	1.0995	1.0984	1.0984	2.7860	3.5128	3.5134	2.7803	4.1711	2.8991	3.5333	2.8702	3.5206	5.2645	4.7751	5.1974
C4	1.5629	2.1742	2.5769		2.5521	1.5488	3.9598	5.1110	2.8404	3.5347	2.8206	1.1028	1.1028	2.6716	2.8433	2.1871	2.2024	2.1937	4.3495	4.1927	6.0542	5.3055	5.1832
C5	1.5629	2.1755	2.5774	2.5521		3.9565	1.5537	2.5732	2.8391	2.8235	3.5349	2.8349	2.6753	1.1028	1.1029	4.7274	4.3763	4.2236	2.1892	2.1814	3.5281	2.8314	2.8291
C6	2.6111	2.7822	3.1717	1.5488	3.9565		5.1960	6.4881	3.5769	4.1522	2.8316	2.1798	2.1688	4.0968	4.3231	1.0997	1.0986	1.0996	5.4707	5.2294	7.3548	6.7644	6.5761
C7	2.6152	2.7812	3.1836	3.9598	1.5537	5.1960		1.5491	3.5901	2.8467	4.1631	4.3240	4.0972	2.1717	2.1831	6.0811	5.5109	5.2635	1.1016	1.1029	2.1931	2.1943	2.1946
C8	3.9847	4.2128	4.6090	5.1110	2.5732	6.4881	1.5491		4.8068	4.2746	5.6419	5.3302	5.0387	2.7611	2.8198	7.2663	6.8878	6.6040	2.1740	2.1784	1.0996	1.0996	1.0995
H9	2.1961	3.0898	1.0995	2.8404	2.8391	3.5769	3.5901	4.8068		1.7815	1.7815	2.6015	3.8010	3.7966	2.5937	4.4138	3.2188	4.1993	3.2041	4.1912	5.5275	4.7181	5.4433
H10	2.1989	2.5130	1.0984	3.5347	2.8235	4.1522	2.8467	4.2746	1.7815		1.7755	3.8048	4.3514	3.8511	3.1105	5.1945	3.8830	4.3364	2.2357	3.1206	4.7288	4.5146	5.0163
H11	2.1985	2.5133	1.0984	2.8206	3.5349	2.8316	4.1631	5.6419	1.7815	1.7755		3.1173	3.8459	4.3520	3.7999	3.8414	2.2646	3.1219	3.8505	4.3200	6.2609	5.8629	6.1867
H12	2.1884	3.0832	2.7860	1.1028	2.8349	2.1798	4.3240	5.3302	2.6015	3.8048	3.1173		1.7732	3.0523	2.6818	2.5278	2.5263	3.0967	4.6058	4.7965	6.3268	5.2959	5.4691
H13	2.1777	2.5378	3.5128	1.1028	2.6753	2.1688	4.0972	5.0387	3.8010	4.3514	3.8459	1.7732		2.3241	3.0721	2.4733	3.0931	2.5433	4.7303	4.2498	6.0235	5.2950	4.8750
H14	2.1793	2.5460	3.5134	2.6716	1.1028	4.0968	2.1717	2.7611	3.7966	3.8511	4.3520	3.0523	2.3241		1.7735	4.7022	4.7537	4.2860	3.0855	2.5346	3.7744	3.1094	2.5659
H15	2.1891	3.0842	2.7803	2.8433	1.1029	4.3231	2.1831	2.8198	2.5937	3.1105	3.7999	2.6818	3.0721	1.7735		4.9873	4.6253	4.8255	2.5205	3.0889	3.8227	2.6317	3.1858
H16	3.5531	3.7763	4.1711	2.1871	4.7274	1.0997	6.0811	7.2663	4.4138	5.1945	3.8414	2.5278	2.4733	4.7022	4.9873		1.7780	1.7810	6.4284	6.1527	8.1933	7.4835	7.2537
H17	2.9182	3.1822	2.8991	2.2024	4.3763	1.0986	5.5109	6.8878	3.2188	3.8830	2.2646	2.5263	3.0931	4.7537	4.6253	1.7780		1.7813	5.5696	5.6060	7.7017	7.0997	7.1343
H18	2.8461	2.5678	3.5333	2.1937	4.2236	1.0996	5.2635	6.6040	4.1993	4.3364	3.1219	3.0967	2.5433	4.2860	4.8255	1.7810	1.7813		5.5949	5.0641	7.3847	7.0473	6.6379
H19	2.8844	3.1381	2.8702	4.3495	2.1892	5.4707	1.1016	2.1740	3.2041	2.2357	3.8505	4.6058	4.7303	3.0855	2.5205	6.4284	5.5696	5.5949		1.7745	2.5075	2.5313	3.0925
H20	2.8192	2.5323	3.5206	4.1927	2.1814	5.2294	1.1029	2.1784	4.1912	3.1206	4.3200	4.7965	4.2498	2.5346	3.0889	6.1527	5.6060	5.0641	1.7745		2.5146	3.0959	2.5340
H21	4.7988	4.8866	5.2645	6.0542	3.5281	7.3548	2.1931	1.0996	5.5275	4.7288	6.2609	6.3268	6.0235	3.7744	3.8227	8.1933	7.7017	7.3847	2.5075	2.5146		1.7817	1.7819
H22	4.3117	4.7829	4.7751	5.3055	2.8314	6.7644	2.1943	1.0996	4.7181	4.5146	5.8629	5.2959	5.2950	3.1094	2.6317	7.4835	7.0997	7.0473	2.5313	3.0959	1.7817		1.7807
H23	4.2728	4.4119	5.1974	5.1832	2.8291	6.5761	2.1946	1.0995	5.4433	5.0163	6.1867	5.4691	4.8750	2.5659	3.1858	7.2537	7.1343	6.6379	3.0925	2.5340	1.7819	1.7807

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	110.586	C1	C3	H10	110.869
C1	C3	H11	110.840	C1	C4	C6	114.100
C1	C4	H12	109.141	C1	C4	H13	108.321
C1	C5	C7	114.098	C1	C5	H14	108.446
C1	C5	H15	109.190	H2	C1	C3	108.180
H2	C1	C4	107.894	H2	C1	C5	107.990
C3	C1	C4	111.571	C3	C1	C5	111.597
C4	C1	C5	109.465	C4	C6	H16	110.183
C4	C6	H17	111.460	C4	C6	H18	110.710
C5	C7	C8	112.057	C5	C7	H19	109.898
C5	C7	H20	109.218	C6	C4	H12	109.434
C6	C4	H13	108.589	C7	C5	H14	108.478
C7	C5	H15	109.351	C7	C8	H21	110.640
C7	C8	H22	110.738	C7	C8	H23	110.761
C8	C7	H19	109.037	C8	C7	H20	109.301
H9	C3	H10	108.299	H9	C3	H11	108.298
H10	C3	H11	107.846	H12	C4	H13	107.014
H14	C5	H15	107.039	H16	C6	H17	107.962
H16	C6	H18	108.155	H17	C6	H18	108.261
H19	C7	H20	107.207	H21	C8	H22	108.220
H21	C8	H23	108.240	H22	C8	H23	108.144

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.049
2	H	0.067
3	C	-0.232
4	C	-0.137
5	C	-0.139
6	C	-0.231
7	C	-0.137
8	C	-0.230
9	H	0.072
10	H	0.075
11	H	0.075
12	H	0.070
13	H	0.070
14	H	0.069
15	H	0.068
16	H	0.076
17	H	0.075
18	H	0.074
19	H	0.071
20	H	0.070
21	H	0.075
22	H	0.074
23	H	0.074

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

	x	y	z	Total
	0.001	-0.025	-0.010	0.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.263	0.150	-0.106
y	0.150	-44.704	0.118
z	-0.106	0.118	-44.362

Traceless
	x	y	z
x	-0.729	0.150	-0.106
y	0.150	0.108	0.118
z	-0.106	0.118	0.622

Polar
3z²-r²	1.243
x²-y²	-0.558
xy	0.150
xz	-0.106
yz	0.118

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

	x	y	z
x	6.641	0.048	-0.012
y	0.048	5.440	0.011
z	-0.012	0.011	5.162

<r²> (average value of r²) Å²

<r²>	366.176
(<r²>)^1/2	19.136

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

using model chemistry: B3PW91/STO-3G

States and conformations

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

using model chemistry: B3PW91/STO-3G

States and conformations

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