CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-274.435617
Energy at 298.15K	-274.453275
Nuclear repulsion energy	322.725867

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	2944	42.94
2	A	3240	2934	97.70
3	A	3231	2926	59.40
4	A	3229	2924	73.54
5	A	3227	2922	74.23
6	A	3224	2920	42.89
7	A	3200	2897	28.87
8	A	3186	2885	24.72
9	A	3170	2870	3.69
10	A	3166	2867	13.25
11	A	3163	2864	42.09
12	A	3160	2862	34.55
13	A	3157	2859	77.72
14	A	3150	2853	23.61
15	A	3138	2841	4.94
16	A	3127	2832	7.01
17	A	1635	1480	5.46
18	A	1629	1475	3.99
19	A	1626	1472	2.03
20	A	1619	1466	1.16
21	A	1617	1464	3.05
22	A	1615	1462	5.75
23	A	1613	1461	1.57
24	A	1609	1457	0.07
25	A	1599	1448	0.10
26	A	1544	1398	4.69
27	A	1539	1394	3.13
28	A	1538	1393	0.37
29	A	1533	1388	0.53
30	A	1510	1367	0.78
31	A	1498	1357	1.36
32	A	1457	1319	0.07
33	A	1438	1302	0.89
34	A	1411	1278	1.34
35	A	1398	1266	1.30
36	A	1364	1236	3.42
37	A	1302	1179	0.03
38	A	1271	1151	6.37
39	A	1258	1139	0.09
40	A	1165	1055	0.94
41	A	1132	1025	0.24
42	A	1113	1008	0.10
43	A	1098	994	0.29
44	A	1066	965	1.86
45	A	1041	943	1.79
46	A	1001	906	1.19
47	A	938	849	0.70
48	A	931	843	0.36
49	A	874	791	0.24
50	A	824	746	1.84
51	A	791	716	1.17
52	A	536	486	0.09
53	A	461	417	0.12
54	A	399	361	0.10
55	A	341	309	0.03
56	A	321	291	0.00
57	A	279	253	0.00
58	A	260	236	0.00
59	A	223	202	0.02
60	A	163	147	0.01
61	A	112	101	0.01
62	A	81	74	0.00
63	A	62	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 50426.0 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 45660.7 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 HF/6-31G(2df,p)

A	B	C
0.19309	0.03640	0.03274

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.141	-0.214
H2	-0.587	0.117	-1.305
C3	-0.772	1.596	0.226
C4	-1.702	-0.771	0.286
C5	0.788	-0.417	0.243
C6	-3.093	-0.445	-0.259
C7	2.020	0.269	-0.352
C8	3.324	-0.425	0.041
H9	-0.760	1.676	1.311
H10	0.007	2.243	-0.162
H11	-1.718	1.992	-0.125
H12	-1.726	-0.745	1.375
H13	-1.461	-1.797	0.014
H14	0.829	-1.474	-0.019
H15	0.843	-0.374	1.331
H16	-3.812	-1.194	0.060
H17	-3.455	0.518	0.087
H18	-3.094	-0.429	-1.346
H19	2.065	1.306	-0.032
H20	1.934	0.286	-1.437
H21	4.183	0.082	-0.387
H22	3.450	-0.439	1.121
H23	3.340	-1.456	-0.305

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		1.0912	1.5331	1.5378	1.5376	2.5910	2.5967	3.9429	2.1720	2.1800	2.1795	2.1560	2.1451	2.1455	2.1566	3.5170	2.9247	2.8245	2.8869	2.7906	4.7569	4.2754	4.2242
H2	1.0912		2.1369	2.1363	2.1375	2.7737	2.7797	4.1709	3.0505	2.4859	2.4875	3.0370	2.4830	2.4875	3.0387	3.7396	3.2131	2.5665	3.1731	2.5301	4.8577	4.7421	4.3461
C3	1.5331	2.1369		2.5444	2.5465	3.1291	3.1442	4.5706	1.0883	1.0844	1.0845	2.7770	3.4684	3.4703	2.7768	4.1300	2.8950	3.4594	2.8629	3.4355	5.2172	4.7709	5.1474
C4	1.5378	2.1363	2.5444		2.5151	1.5295	3.9170	5.0435	2.8155	3.4942	2.7936	1.0896	1.0879	2.6440	2.7802	2.1637	2.1848	2.1722	4.3138	4.1605	5.9849	5.2299	5.1221
C5	1.5376	2.1375	2.5465	2.5151		3.9134	1.5307	2.5440	2.8139	2.8017	3.4954	2.7766	2.6473	1.0889	1.0905	4.6683	4.3469	4.1943	2.1629	2.1520	3.4895	2.8036	2.8090
C6	2.5910	2.7737	3.1291	1.5295	3.9134		5.1638	6.4241	3.5225	4.1047	2.8012	2.1514	2.1375	4.0619	4.2463	1.0861	1.0849	1.0873	5.4523	5.2153	7.2969	6.6873	6.5121
C7	2.5967	2.7797	3.1442	3.9170	1.5307	5.1638		1.5285	3.5314	2.8251	4.1221	4.2478	4.0639	2.1372	2.1514	6.0268	5.4978	5.2564	1.0863	1.0890	2.1718	2.1711	2.1723
C8	3.9429	4.1709	4.5706	5.0435	2.5440	6.4241	1.5285		4.7648	4.2613	5.5937	5.2329	4.9768	2.7069	2.7959	7.1769	6.8438	6.5659	2.1421	2.1498	1.0861	1.0870	1.0869
H9	2.1720	3.0505	1.0883	2.8155	2.8139	3.5225	3.5314	4.7648		1.7554	1.7555	2.6072	3.7724	3.7697	2.6026	4.3723	3.1783	4.1160	3.1496	4.0918	5.4644	4.7149	5.4059
H10	2.1800	2.4859	1.0844	3.4942	2.8017	4.1047	2.8251	4.2613	1.7554		1.7441	3.7810	4.3017	3.8089	3.1268	5.1431	3.8761	4.2617	2.2645	3.0277	4.7073	4.5484	4.9802
H11	2.1795	2.4875	1.0845	2.7936	3.4954	2.8012	4.1221	5.5937	1.7555	1.7441		3.1209	3.7998	4.3020	3.7789	3.8170	2.2876	3.0406	3.8459	4.2391	6.2084	5.8454	6.1235
H12	2.1560	3.0370	2.7770	1.0896	2.7766	2.1514	4.2478	5.2329	2.6072	3.7810	3.1209		1.7402	3.0002	2.5968	2.5062	2.4981	3.0618	4.5344	4.7297	6.2219	5.1917	5.3844
H13	2.1451	2.4830	3.4684	1.0879	2.6473	2.1375	4.0639	4.9768	3.7724	4.3017	3.7998	1.7402		2.3120	3.0108	2.4280	3.0561	2.5278	4.6968	4.2389	5.9617	5.2135	4.8227
H14	2.1455	2.4875	3.4703	2.6440	1.0889	4.0619	2.1372	2.7069	3.7697	3.8089	4.3020	3.0002	2.3120		1.7407	4.6497	4.7249	4.2710	3.0426	2.5162	3.7161	3.0399	2.5273
H15	2.1566	3.0387	2.7768	2.7802	1.0905	4.2463	2.1514	2.7959	2.6026	3.1268	3.7789	2.5968	3.0108	1.7407		4.8950	4.5626	4.7617	2.4845	3.0474	3.7832	2.6158	3.1743
H16	3.5170	3.7396	4.1300	2.1637	4.6683	1.0861	6.0268	7.1769	4.3723	5.1431	3.8170	2.5062	2.4280	4.6497	4.8950		1.7491	1.7544	6.3875	6.1198	8.1089	7.3779	7.1657
H17	2.9247	3.2131	2.8950	2.1848	4.3469	1.0849	5.4978	6.8438	3.1783	3.8761	2.2876	2.4981	3.0561	4.7249	4.5626	1.7491		1.7552	5.5770	5.6051	7.6651	7.0469	7.0859
H18	2.8245	2.5665	3.4594	2.1722	4.1943	1.0873	5.2564	6.5659	4.1160	4.2617	3.0406	3.0618	2.5278	4.2710	4.7617	1.7544	1.7552		5.5997	5.0798	7.3582	6.9936	6.5977
H19	2.8869	3.1731	2.8629	4.3138	2.1629	5.4523	1.0863	2.1421	3.1496	2.2645	3.8459	4.5344	4.6968	3.0426	2.4845	6.3875	5.5770	5.5997		1.7417	2.4725	2.5082	3.0542
H20	2.7906	2.5301	3.4355	4.1605	2.1520	5.2153	1.0890	2.1498	4.0918	3.0277	4.2391	4.7297	4.2389	2.5162	3.0474	6.1198	5.6051	5.0798	1.7417		2.4906	3.0602	2.5080
H21	4.7569	4.8577	5.2172	5.9849	3.4895	7.2969	2.1718	1.0861	5.4644	4.7073	6.2084	6.2219	5.9617	3.7161	3.7832	8.1089	7.6651	7.3582	2.4725	2.4906		1.7552	1.7556
H22	4.2754	4.7421	4.7709	5.2299	2.8036	6.6873	2.1711	1.0870	4.7149	4.5484	5.8454	5.1917	5.2135	3.0399	2.6158	7.3779	7.0469	6.9936	2.5082	3.0602	1.7552		1.7547
H23	4.2242	4.3461	5.1474	5.1221	2.8090	6.5121	2.1723	1.0869	5.4059	4.9802	6.1235	5.3844	4.8227	2.5273	3.1743	7.1657	7.0859	6.5977	3.0542	2.5080	1.7556	1.7547

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	110.759	C1	C3	H10	111.646
C1	C3	H11	111.595	C1	C4	C6	115.281
C1	C4	H12	109.089	C1	C4	H13	108.341
C1	C5	C7	115.625	C1	C5	H14	108.334
C1	C5	H15	109.108	H2	C1	C3	107.846
H2	C1	C4	107.486	H2	C1	C5	107.597
C3	C1	C4	111.902	C3	C1	C5	112.058
C4	C1	C5	109.734	C4	C6	H16	110.483
C4	C6	H17	112.258	C4	C6	H18	111.092
C5	C7	C8	112.522	C5	C7	H19	110.324
C5	C7	H20	109.303	C6	C4	H12	109.308
C6	C4	H13	108.321	C7	C5	H14	108.160
C7	C5	H15	109.170	C7	C8	H21	111.205
C7	C8	H22	111.092	C7	C8	H23	111.195
C8	C7	H19	108.833	C8	C7	H20	109.280
H9	C3	H10	107.791	H9	C3	H11	107.789
H10	C3	H11	107.063	H12	C4	H13	106.104
H14	C5	H15	106.012	H16	C6	H17	107.352
H16	C6	H18	107.648	H17	C6	H18	107.812
H19	C7	H20	106.387	H21	C8	H22	107.749
H21	C8	H23	107.793	H22	C8	H23	107.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.066
2	H	0.103
3	C	-0.418
4	C	-0.221
5	C	-0.225
6	C	-0.415
7	C	-0.228
8	C	-0.408
9	H	0.126
10	H	0.134
11	H	0.134
12	H	0.116
13	H	0.119
14	H	0.116
15	H	0.114
16	H	0.132
17	H	0.132
18	H	0.128
19	H	0.121
20	H	0.116
21	H	0.131
22	H	0.129
23	H	0.129

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

	x	y	z	Total
	0.003	-0.017	-0.051	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.599	0.347	-0.225
y	0.347	-48.561	0.260
z	-0.225	0.260	-47.942

Traceless
	x	y	z
x	-1.348	0.347	-0.225
y	0.347	0.210	0.260
z	-0.225	0.260	1.138

Polar
3z²-r²	2.276
x²-y²	-1.038
xy	0.347
xz	-0.225
yz	0.260

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

	x	y	z
x	12.850	0.039	0.013
y	0.039	10.455	-0.014
z	0.013	-0.014	9.837

<r²> (average value of r²) Å²

<r²>	361.923
(<r²>)^1/2	19.024

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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