CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-274.496783
Energy at 298.15K	-274.514479
Nuclear repulsion energy	323.275996

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	2944	46.60
2	A	3223	2934	105.77
3	A	3214	2926	65.35
4	A	3210	2923	83.85
5	A	3207	2919	80.46
6	A	3204	2917	49.96
7	A	3183	2898	21.61
8	A	3170	2886	28.32
9	A	3156	2873	13.81
10	A	3154	2871	9.34
11	A	3151	2869	52.92
12	A	3149	2867	54.46
13	A	3144	2862	61.32
14	A	3138	2856	18.98
15	A	3126	2846	4.04
16	A	3113	2834	5.87
17	A	1633	1487	6.69
18	A	1628	1482	6.53
19	A	1624	1479	2.72
20	A	1617	1472	1.90
21	A	1614	1470	3.14
22	A	1613	1468	8.14
23	A	1612	1467	1.88
24	A	1608	1464	0.08
25	A	1599	1456	0.22
26	A	1543	1404	5.49
27	A	1538	1400	4.43
28	A	1537	1399	0.10
29	A	1532	1394	0.61
30	A	1509	1374	0.29
31	A	1499	1364	1.12
32	A	1459	1328	0.05
33	A	1439	1310	0.82
34	A	1413	1286	0.95
35	A	1399	1274	0.76
36	A	1366	1243	2.52
37	A	1302	1186	0.03
38	A	1272	1158	5.87
39	A	1259	1146	0.08
40	A	1166	1062	0.88
41	A	1132	1031	0.26
42	A	1115	1015	0.09
43	A	1097	999	0.33
44	A	1067	971	1.90
45	A	1044	950	1.90
46	A	1001	911	1.27
47	A	939	854	0.64
48	A	933	850	0.36
49	A	875	797	0.26
50	A	826	752	1.64
51	A	793	722	1.16
52	A	538	490	0.07
53	A	462	421	0.12
54	A	400	364	0.09
55	A	341	310	0.03
56	A	320	292	0.00
57	A	279	254	0.00
58	A	259	236	0.00
59	A	223	203	0.02
60	A	163	149	0.01
61	A	111	101	0.01
62	A	81	74	0.00
63	A	61	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 50305.4 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 45798.0 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 HF/aug-cc-pVTZ

A	B	C
0.19351	0.03652	0.03285

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.142	-0.212
H2	-0.587	0.115	-1.300
C3	-0.770	1.595	0.225
C4	-1.700	-0.767	0.289
C5	0.786	-0.415	0.244
C6	-3.087	-0.448	-0.262
C7	2.016	0.266	-0.354
C8	3.318	-0.425	0.041
H9	-0.757	1.677	1.308
H10	0.006	2.240	-0.165
H11	-1.716	1.989	-0.125
H12	-1.728	-0.733	1.376
H13	-1.456	-1.792	0.027
H14	0.825	-1.470	-0.011
H15	0.844	-0.366	1.330
H16	-3.806	-1.192	0.062
H17	-3.450	0.517	0.071
H18	-3.085	-0.444	-1.348
H19	2.062	1.303	-0.043
H20	1.930	0.274	-1.438
H21	4.176	0.077	-0.391
H22	3.446	-0.430	1.118
H23	3.334	-1.456	-0.297

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		1.0892	1.5304	1.5349	1.5347	2.5866	2.5927	3.9368	2.1677	2.1761	2.1756	2.1515	2.1408	2.1411	2.1523	3.5111	2.9182	2.8217	2.8811	2.7870	4.7493	4.2687	4.2184
H2	1.0892		2.1333	2.1319	2.1331	2.7656	2.7736	4.1638	3.0449	2.4814	2.4841	3.0307	2.4804	2.4832	3.0325	3.7318	3.2000	2.5607	3.1636	2.5252	4.8488	4.7339	4.3408
C3	1.5304	2.1333		2.5395	2.5420	3.1271	3.1414	4.5641	1.0864	1.0821	1.0822	2.7680	3.4614	3.4636	2.7698	4.1241	2.8923	3.4625	2.8599	3.4350	5.2105	4.7623	5.1404
C4	1.5349	2.1319	2.5395		2.5116	1.5268	3.9107	5.0360	2.8106	3.4874	2.7872	1.0876	1.0857	2.6386	2.7779	2.1600	2.1811	2.1682	4.3069	4.1526	5.9754	5.2235	5.1144
C5	1.5347	2.1331	2.5420	2.5116		3.9068	1.5278	2.5401	2.8081	2.7971	3.4891	2.7759	2.6405	1.0867	1.0885	4.6608	4.3405	4.1858	2.1586	2.1474	3.4837	2.8000	2.8048
C6	2.5866	2.7656	3.1271	1.5268	3.9068		5.1543	6.4128	3.5227	4.0992	2.7996	2.1476	2.1335	4.0520	4.2424	1.0841	1.0827	1.0853	5.4434	5.2035	7.2836	6.6779	6.4999
C7	2.5927	2.7736	3.1414	3.9107	1.5278	5.1543		1.5258	3.5277	2.8242	4.1174	4.2444	4.0543	2.1328	2.1472	6.0162	5.4884	5.2454	1.0840	1.0869	2.1682	2.1674	2.1685
C8	3.9368	4.1638	4.5641	5.0360	2.5401	6.4128	1.5258		4.7568	4.2564	5.5854	5.2292	4.9660	2.7034	2.7905	7.1649	6.8331	6.5519	2.1380	2.1455	1.0840	1.0850	1.0848
H9	2.1677	3.0449	1.0864	2.8106	2.8081	3.5227	3.5277	4.7568		1.7520	1.7520	2.5987	3.7631	3.7610	2.5948	4.3678	3.1823	4.1195	3.1480	4.0894	5.4568	4.7053	5.3963
H10	2.1761	2.4814	1.0821	3.4874	2.7971	4.0992	2.8242	4.2564	1.7520		1.7406	3.7712	4.2933	3.8027	3.1189	5.1344	3.8689	4.2614	2.2629	3.0308	4.7029	4.5402	4.9751
H11	2.1756	2.4841	1.0822	2.7872	3.4891	2.7996	4.1174	5.5854	1.7520	1.7406		3.1081	3.7929	4.2937	3.7700	3.8108	2.2830	3.0483	3.8406	4.2375	6.2000	5.8348	6.1152
H12	2.1515	3.0307	2.7680	1.0876	2.7759	2.1476	4.2444	5.2292	2.5987	3.7712	3.1081		1.7370	2.9984	2.5988	2.5005	2.4954	3.0563	4.5303	4.7238	6.2162	5.1898	5.3802
H13	2.1408	2.4804	3.4614	1.0857	2.6405	2.1335	4.0543	4.9660	3.7631	4.2933	3.7929	1.7370		2.3044	3.0039	2.4251	3.0506	2.5213	4.6862	4.2282	5.9490	5.2037	4.8124
H14	2.1411	2.4832	3.4636	2.6386	1.0867	4.0520	2.1328	2.7034	3.7610	3.8027	4.2937	2.9984	2.3044		1.7377	4.6399	4.7149	4.2576	3.0364	2.5093	3.7102	3.0375	2.5246
H15	2.1523	3.0325	2.7698	2.7779	1.0885	4.2424	2.1472	2.7905	2.5948	3.1189	3.7700	2.5988	3.0039	1.7377		4.8897	4.5606	4.7552	2.4803	3.0413	3.7763	2.6116	3.1678
H16	3.5111	3.7318	4.1241	2.1600	4.6608	1.0841	6.0162	7.1649	4.3678	5.1344	3.8108	2.5005	2.4251	4.6399	4.8897		1.7456	1.7508	6.3770	6.1070	8.0947	7.3678	7.1532
H17	2.9182	3.2000	2.8923	2.1811	4.3405	1.0827	5.4884	6.8331	3.1823	3.8689	2.2830	2.4954	3.0506	4.7149	4.5606	1.7456		1.7519	5.5687	5.5924	7.6523	7.0389	7.0740
H18	2.8217	2.5607	3.4625	2.1682	4.1858	1.0853	5.2454	6.5519	4.1195	4.2614	3.0483	3.0563	2.5213	4.2576	4.7552	1.7508	1.7519		5.5900	5.0668	7.3424	6.9812	6.5823
H19	2.8811	3.1636	2.8599	4.3069	2.1586	5.4434	1.0840	2.1380	3.1480	2.2629	3.8406	4.5303	4.6862	3.0364	2.4803	6.3770	5.5687	5.5900		1.7384	2.4682	2.5036	3.0485
H20	2.7870	2.5252	3.4350	4.1526	2.1474	5.2035	1.0869	2.1455	4.0894	3.0308	4.2375	4.7238	4.2282	2.5093	3.0413	6.1070	5.5924	5.0668	1.7384		2.4861	3.0545	2.5032
H21	4.7493	4.8488	5.2105	5.9754	3.4837	7.2836	2.1682	1.0840	5.4568	4.7029	6.2000	6.2162	5.9490	3.7102	3.7763	8.0947	7.6523	7.3424	2.4682	2.4861		1.7517	1.7521
H22	4.2687	4.7339	4.7623	5.2235	2.8000	6.6779	2.1674	1.0850	4.7053	4.5402	5.8348	5.1898	5.2037	3.0375	2.6116	7.3678	7.0389	6.9812	2.5036	3.0545	1.7517		1.7515
H23	4.2184	4.3408	5.1404	5.1144	2.8048	6.4999	2.1685	1.0848	5.3963	4.9751	6.1152	5.3802	4.8124	2.5246	3.1678	7.1532	7.0740	6.5823	3.0485	2.5032	1.7521	1.7515

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	110.725	C1	C3	H10	111.662
C1	C3	H11	111.613	C1	C4	C6	115.307
C1	C4	H12	109.056	C1	C4	H13	108.334
C1	C5	C7	115.684	C1	C5	H14	108.312
C1	C5	H15	109.074	H2	C1	C3	107.862
H2	C1	C4	107.448	H2	C1	C5	107.557
C3	C1	C4	111.879	C3	C1	C5	112.062
C4	C1	C5	109.811	C4	C6	H16	110.496
C4	C6	H17	112.286	C4	C6	H18	111.085
C5	C7	C8	112.572	C5	C7	H19	110.320
C5	C7	H20	109.262	C6	C4	H12	109.309
C6	C4	H13	108.323	C7	C5	H14	108.137
C7	C5	H15	109.153	C7	C8	H21	111.227
C7	C8	H22	111.106	C7	C8	H23	111.208
C8	C7	H19	108.833	C8	C7	H20	109.256
H9	C3	H10	107.791	H9	C3	H11	107.783
H10	C3	H11	107.068	H12	C4	H13	106.115
H14	C5	H15	106.048	H16	C6	H17	107.344
H16	C6	H18	107.615	H17	C6	H18	107.815
H19	C7	H20	106.404	H21	C8	H22	107.718
H21	C8	H23	107.769	H22	C8	H23	107.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.543
2	H	0.339
3	C	-1.129
4	C	-0.639
5	C	-0.451
6	C	-1.038
7	C	-0.528
8	C	-1.017
9	H	0.221
10	H	0.290
11	H	0.263
12	H	0.233
13	H	0.263
14	H	0.313
15	H	0.247
16	H	0.258
17	H	0.301
18	H	0.247
19	H	0.254
20	H	0.226
21	H	0.284
22	H	0.259
23	H	0.261

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

	x	y	z	Total
	0.003	-0.011	-0.075	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.107	0.412	-0.269
y	0.412	-49.040	0.326
z	-0.269	0.326	-48.367

Traceless
	x	y	z
x	-1.403	0.412	-0.269
y	0.412	0.197	0.326
z	-0.269	0.326	1.206

Polar
3z²-r²	2.413
x²-y²	-1.067
xy	0.412
xz	-0.269
yz	0.326

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

	x	y	z
x	14.430	-0.033	0.074
y	-0.033	11.734	-0.099
z	0.074	-0.099	10.922

<r²> (average value of r²) Å²

<r²>	361.158
(<r²>)^1/2	19.004

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

using model chemistry: HF/aug-cc-pVTZ

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: HF/aug-cc-pVTZ

States and conformations

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