CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-47.629851
Energy at 298.15K	-47.647491
Nuclear repulsion energy	184.692178

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	2958	58.24
2	A	3231	2948	168.70
3	A	3223	2941	192.96
4	A	3222	2940	41.30
5	A	3218	2936	60.02
6	A	3215	2933	63.09
7	A	3193	2914	27.82
8	A	3178	2900	27.44
9	A	3161	2885	2.36
10	A	3144	2869	4.91
11	A	3142	2867	50.78
12	A	3135	2861	42.54
13	A	3132	2858	178.71
14	A	3128	2854	4.90
15	A	3119	2846	9.63
16	A	3116	2844	10.04
17	A	1655	1510	8.63
18	A	1651	1506	7.72
19	A	1646	1502	5.38
20	A	1639	1495	3.19
21	A	1637	1494	2.67
22	A	1636	1493	10.44
23	A	1635	1492	2.49
24	A	1634	1491	0.10
25	A	1624	1482	0.50
26	A	1554	1418	8.91
27	A	1552	1416	3.89
28	A	1550	1414	4.81
29	A	1527	1393	1.17
30	A	1513	1380	0.21
31	A	1501	1369	1.84
32	A	1466	1338	0.25
33	A	1438	1312	1.04
34	A	1419	1295	0.34
35	A	1406	1283	0.39
36	A	1374	1253	1.24
37	A	1314	1199	0.02
38	A	1283	1171	5.60
39	A	1266	1155	0.17
40	A	1180	1077	2.25
41	A	1148	1048	0.48
42	A	1127	1028	0.38
43	A	1111	1013	0.70
44	A	1078	983	2.99
45	A	1058	965	3.04
46	A	1009	921	1.85
47	A	947	865	0.47
48	A	942	860	1.29
49	A	882	805	0.61
50	A	834	761	1.93
51	A	805	734	1.65
52	A	538	491	0.11
53	A	462	421	0.16
54	A	397	362	0.11
55	A	338	309	0.04
56	A	316	288	0.01
57	A	264	241	0.00
58	A	245	223	0.00
59	A	210	191	0.02
60	A	161	147	0.02
61	A	103	94	0.01
62	A	77	70	0.00
63	A	56	51	0.01

Unscaled Zero Point Vibrational Energy (zpe) 50501.1 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 46082.2 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 HF/CEP-121G

A	B	C
0.19007	0.03584	0.03225

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.141	-0.213
H2	-0.590	0.111	-1.304
C3	-0.777	1.610	0.227
C4	-1.719	-0.775	0.298
C5	0.795	-0.418	0.255
C6	-3.116	-0.452	-0.272
C7	2.034	0.271	-0.357
C8	3.351	-0.431	0.035
H9	-0.763	1.690	1.314
H10	0.003	2.256	-0.164
H11	-1.726	2.005	-0.123
H12	-1.753	-0.728	1.387
H13	-1.473	-1.805	0.043
H14	0.836	-1.478	0.004
H15	0.851	-0.359	1.343
H16	-3.840	-1.197	0.047
H17	-3.479	0.517	0.058
H18	-3.102	-0.449	-1.361
H19	2.082	1.310	-0.040
H20	1.941	0.281	-1.443
H21	4.210	0.075	-0.399
H22	3.482	-0.442	1.115
H23	3.362	-1.463	-0.311

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		1.0920	1.5463	1.5521	1.5516	2.6102	2.6163	3.9748	2.1828	2.1925	2.1920	2.1686	2.1588	2.1590	2.1691	3.5389	2.9412	2.8379	2.9077	2.8033	4.7892	4.3078	4.2524
H2	1.0920		2.1514	2.1507	2.1514	2.7860	2.7948	4.1972	3.0626	2.5007	2.5046	3.0493	2.5028	2.5040	3.0508	3.7554	3.2202	2.5743	3.1901	2.5400	4.8851	4.7683	4.3685
C3	1.5463	2.1514		2.5650	2.5661	3.1577	3.1680	4.6087	1.0895	1.0857	1.0857	2.7863	3.4899	3.4913	2.7880	4.1590	2.9198	3.4884	2.8870	3.4552	5.2557	4.8095	5.1830
C4	1.5521	2.1507	2.5650		2.5388	1.5434	3.9507	5.0879	2.8324	3.5161	2.8115	1.0906	1.0891	2.6661	2.8052	2.1778	2.1968	2.1841	4.3483	4.1875	6.0300	5.2746	5.1633
C5	1.5516	2.1514	2.5661	2.5388		3.9461	1.5449	2.5656	2.8272	2.8204	3.5167	2.8046	2.6663	1.0901	1.0914	4.7046	4.3795	4.2184	2.1756	2.1643	3.5125	2.8214	2.8290
C6	2.6102	2.7860	3.1577	1.5434	3.9461		5.2015	6.4741	3.5553	4.1316	2.8267	2.1653	2.1517	4.0926	4.2844	1.0876	1.0861	1.0885	5.4934	5.2417	7.3463	6.7419	6.5568
C7	2.6163	2.7948	3.1680	3.9507	1.5449	5.2015		1.5426	3.5536	2.8465	4.1469	4.2872	4.0953	2.1511	2.1651	6.0689	5.5346	5.2829	1.0873	1.0900	2.1853	2.1838	2.1846
C8	3.9748	4.1972	4.6087	5.0879	2.5656	6.4741	1.5426		4.8018	4.2974	5.6328	5.2878	5.0156	2.7242	2.8224	7.2318	6.8955	6.6020	2.1559	2.1631	1.0876	1.0882	1.0881
H9	2.1828	3.0626	1.0895	2.8324	2.8272	3.5553	3.5536	4.8018		1.7580	1.7581	2.6141	3.7861	3.7832	2.6087	4.4059	3.2142	4.1476	3.1734	4.1099	5.5024	4.7538	5.4403
H10	2.1925	2.5007	1.0857	3.5161	2.8204	4.1316	2.8465	4.2974	1.7580		1.7471	3.7937	4.3256	3.8298	3.1353	5.1711	3.8985	4.2885	2.2873	3.0476	4.7450	4.5841	5.0135
H11	2.1920	2.5046	1.0857	2.8115	3.5167	2.8267	4.1469	5.6328	1.7581	1.7471		3.1227	3.8217	4.3257	3.7918	3.8413	2.3069	3.0741	3.8713	4.2606	6.2479	5.8850	6.1600
H12	2.1686	3.0493	2.7863	1.0906	2.8046	2.1653	4.2872	5.2878	2.6141	3.7937	3.1227		1.7446	3.0293	2.6300	2.5245	2.5095	3.0738	4.5712	4.7607	6.2762	5.2490	5.4389
H13	2.1588	2.5028	3.4899	1.0891	2.6663	2.1517	4.0953	5.0156	3.7861	4.3256	3.8217	1.7446		2.3324	3.0302	2.4441	3.0686	2.5418	4.7275	4.2674	6.0023	5.2494	4.8602
H14	2.1590	2.5040	3.4913	2.6661	1.0901	4.0926	2.1511	2.7242	3.7832	3.8298	4.3257	3.0293	2.3324		1.7456	4.6851	4.7546	4.2929	3.0547	2.5315	3.7363	3.0510	2.5457
H15	2.1691	3.0508	2.7880	2.8052	1.0914	4.2844	2.1651	2.8224	2.6087	3.1353	3.7918	2.6300	3.0302	1.7456		4.9387	4.6011	4.7902	2.4932	3.0591	3.8090	2.6417	3.2030
H16	3.5389	3.7554	4.1590	2.1778	4.7046	1.0876	6.0689	7.2318	4.4059	5.1711	3.8413	2.5245	2.4441	4.6851	4.9387		1.7520	1.7571	6.4319	6.1502	8.1628	7.4379	7.2164
H17	2.9412	3.2202	2.9198	2.1968	4.3795	1.0861	5.5346	6.8955	3.2142	3.8985	2.3069	2.5095	3.0686	4.7546	4.6011	1.7520		1.7579	5.6184	5.6287	7.7158	7.1055	7.1317
H18	2.8379	2.5743	3.4884	2.1841	4.2184	1.0885	5.2829	6.6020	4.1476	4.2885	3.0741	3.0738	2.5418	4.2929	4.7902	1.7571	1.7579		5.6315	5.0959	7.3939	7.0337	6.6269
H19	2.9077	3.1901	2.8870	4.3483	2.1756	5.4934	1.0873	2.1559	3.1734	2.2873	3.8713	4.5712	4.7275	3.0547	2.4932	6.4319	5.6184	5.6315		1.7453	2.4871	2.5224	3.0664
H20	2.8033	2.5400	3.4552	4.1875	2.1643	5.2417	1.0900	2.1631	4.1099	3.0476	4.2606	4.7607	4.2674	2.5315	3.0591	6.1502	5.6287	5.0959	1.7453		2.5067	3.0723	2.5188
H21	4.7892	4.8851	5.2557	6.0300	3.5125	7.3463	2.1853	1.0876	5.5024	4.7450	6.2479	6.2762	6.0023	3.7363	3.8090	8.1628	7.7158	7.3939	2.4871	2.5067		1.7579	1.7581
H22	4.3078	4.7683	4.8095	5.2746	2.8214	6.7419	2.1838	1.0882	4.7538	4.5841	5.8850	5.2490	5.2494	3.0510	2.6417	7.4379	7.1055	7.0337	2.5224	3.0723	1.7579		1.7578
H23	4.2524	4.3685	5.1830	5.1633	2.8290	6.5568	2.1846	1.0881	5.4403	5.0135	6.1600	5.4389	4.8602	2.5457	3.2030	7.2164	7.1317	6.6269	3.0664	2.5188	1.7581	1.7578

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	110.619	C1	C3	H10	111.624
C1	C3	H11	111.581	C1	C4	C6	114.962
C1	C4	H12	109.039	C1	C4	H13	108.361
C1	C5	C7	115.325	C1	C5	H14	108.359
C1	C5	H15	109.066	H2	C1	C3	108.027
H2	C1	C4	107.578	H2	C1	C5	107.666
C3	C1	C4	111.754	C3	C1	C5	111.853
C4	C1	C5	109.768	C4	C6	H16	110.536
C4	C6	H17	112.156	C4	C6	H18	110.988
C5	C7	C8	112.398	C5	C7	H19	110.274
C5	C7	H20	109.238	C6	C4	H12	109.383
C6	C4	H13	108.409	C7	C5	H14	108.202
C7	C5	H15	109.212	C7	C8	H21	111.191
C7	C8	H22	111.036	C7	C8	H23	111.108
C8	C7	H19	108.893	C8	C7	H20	109.298
H9	C3	H10	107.845	H9	C3	H11	107.843
H10	C3	H11	107.143	H12	C4	H13	106.335
H14	C5	H15	106.296	H16	C6	H17	107.412
H16	C6	H18	107.691	H17	C6	H18	107.871
H19	C7	H20	106.566	H21	C8	H22	107.790
H21	C8	H23	107.816	H22	C8	H23	107.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.041
2	H	0.102
3	C	-0.531
4	C	-0.208
5	C	-0.251
6	C	-0.483
7	C	-0.212
8	C	-0.465
9	H	0.133
10	H	0.153
11	H	0.151
12	H	0.116
13	H	0.127
14	H	0.123
15	H	0.112
16	H	0.144
17	H	0.145
18	H	0.138
19	H	0.127
20	H	0.120
21	H	0.145
22	H	0.136
23	H	0.137

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

	x	y	z	Total
	-0.000	-0.000	-0.069	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.981	0.366	-0.229
y	0.366	-49.275	0.318
z	-0.229	0.318	-48.807

Traceless
	x	y	z
x	-0.940	0.366	-0.229
y	0.366	0.118	0.318
z	-0.229	0.318	0.821

Polar
3z²-r²	1.642
x²-y²	-0.705
xy	0.366
xz	-0.229
yz	0.318

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

	x	y	z
x	13.018	0.038	0.012
y	0.038	10.897	-0.021
z	0.012	-0.021	10.428

<r²> (average value of r²) Å²

<r²>	299.481
(<r²>)^1/2	17.306

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

using model chemistry: HF/CEP-121G

States and conformations

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

using model chemistry: HF/CEP-121G

States and conformations

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