CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-237.013812
Energy at 298.15K	-237.028953
HF Energy	-237.013812
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2989	79.89
2	A'	3143	2981	7.60
3	A'	3143	2981	93.37
4	A'	3095	2936	50.32
5	A'	3069	2911	11.38
6	A'	3066	2908	23.23
7	A'	3052	2895	72.69
8	A'	3025	2869	12.74
9	A'	1551	1472	4.04
10	A'	1546	1467	12.37
11	A'	1536	1457	7.19
12	A'	1524	1446	9.00
13	A'	1451	1377	3.61
14	A'	1449	1375	6.87
15	A'	1412	1339	1.14
16	A'	1399	1327	0.13
17	A'	1335	1266	1.10
18	A'	1221	1158	0.10
19	A'	1200	1138	0.85
20	A'	1091	1035	0.04
21	A'	998	947	1.54
22	A'	981	930	2.85
23	A'	842	799	1.79
24	A'	787	746	3.38
25	A'	445	422	0.13
26	A'	396	375	0.12
27	A'	246	233	0.01
28	A'	204	194	0.01
29	A'	97	92	0.00
30	A"	3161	2998	23.27
31	A"	3148	2986	24.26
32	A"	3142	2980	12.89
33	A"	3087	2928	0.01
34	A"	3068	2910	42.35
35	A"	3046	2889	0.66
36	A"	1546	1467	5.22
37	A"	1538	1459	0.00
38	A"	1536	1456	2.02
39	A"	1520	1442	0.30
40	A"	1446	1371	5.24
41	A"	1424	1351	0.02
42	A"	1337	1268	0.82
43	A"	1302	1235	2.26
44	A"	1196	1134	5.44
45	A"	1077	1022	2.76
46	A"	1055	1001	0.00
47	A"	1011	959	6.90
48	A"	903	856	0.01
49	A"	795	754	0.27
50	A"	463	439	0.23
51	A"	328	311	0.01
52	A"	278	264	0.05
53	A"	198	188	0.06
54	A"	90	85	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42074.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 39907.9 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 wB97X-D/6-31G*

A	B	C
0.22080	0.06176	0.05312

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.118	-0.176	0.000
C2	1.233	-0.897	0.000
H3	-0.912	-0.939	0.000
C4	-0.300	0.686	1.259
C5	-0.300	0.686	-1.259
C6	-0.300	-0.098	2.572
C7	-0.300	-0.098	-2.572
H8	2.055	-0.171	0.000
H9	1.347	-1.536	0.882
H10	1.347	-1.536	-0.882
H11	0.495	1.446	1.287
H12	0.495	1.446	-1.287
H13	-1.248	1.234	1.173
H14	-1.248	1.234	-1.173
H15	-0.521	0.562	3.417
H16	-0.521	0.562	-3.417
H17	-1.061	-0.887	2.556
H18	0.669	-0.571	2.767
H19	-1.061	-0.887	-2.556
H20	0.669	-0.571	-2.767

Atom - Atom Distances (Å)

	C1	C2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5313	1.1010	1.5365	1.5365	2.5794	2.5794	2.1734	2.1853	2.1853	2.1587	2.1587	2.1539	2.1539	3.5190	3.5190	2.8157	2.9036	2.8157	2.9036
C2	1.5313		2.1446	2.5378	2.5378	3.0986	3.0986	1.0977	1.0948	1.0948	2.7730	2.7730	3.4741	3.4741	4.1086	4.1086	3.4342	2.8427	3.4342	2.8427
H3	1.1010	2.1446		2.1449	2.1449	2.7742	2.7742	3.0648	2.4974	2.4974	3.0528	3.0528	2.4921	2.4921	3.7528	3.7528	2.5609	3.2076	2.5609	3.2076
C4	1.5365	2.5378	2.1449		2.5176	1.5295	3.9102	2.8044	2.7917	3.4976	1.0992	2.7726	1.0980	2.6672	2.1730	4.6827	2.1767	2.1890	4.1962	4.3272
C5	1.5365	2.5378	2.1449	2.5176		3.9102	1.5295	2.8044	3.4976	2.7917	2.7726	1.0992	2.6672	1.0980	4.6827	2.1730	4.1962	4.3272	2.1767	2.1890
C6	2.5794	3.0986	2.7742	1.5295	3.9102		5.1438	3.4879	2.7635	4.0876	2.1600	4.2312	2.1513	4.0865	1.0953	6.0293	1.0965	1.0950	5.2438	5.4465
C7	2.5794	3.0986	2.7742	3.9102	1.5295	5.1438		3.4879	4.0876	2.7635	4.2312	2.1600	4.0865	2.1513	6.0293	1.0953	5.2438	5.4465	1.0965	1.0950
H8	2.1734	1.0977	3.0648	2.8044	2.8044	3.4879	3.4879		1.7729	1.7729	2.5891	2.5891	3.7759	3.7759	4.3415	4.3415	4.0936	3.1207	4.0936	3.1207
H9	2.1853	1.0948	2.4974	2.7917	3.4976	2.7635	4.0876	1.7729		1.7636	3.1275	3.7841	3.8066	4.3162	3.7843	5.1355	3.0041	2.2241	4.2473	3.8349
H10	2.1853	1.0948	2.4974	3.4976	2.7917	4.0876	2.7635	1.7729	1.7636		3.7841	3.1275	4.3162	3.8066	5.1355	3.7843	4.2473	3.8349	3.0041	2.2241
H11	2.1587	2.7730	3.0528	1.0992	2.7726	2.1600	4.2312	2.5891	3.1275	3.7841		2.5735	1.7587	3.0220	2.5196	4.8924	3.0778	2.5073	4.7569	4.5308
H12	2.1587	2.7730	3.0528	2.7726	1.0992	4.2312	2.1600	2.5891	3.7841	3.1275	2.5735		3.0220	1.7587	4.8924	2.5196	4.7569	4.5308	3.0778	2.5073
H13	2.1539	3.4741	2.4921	1.0980	2.6672	2.1513	4.0865	3.7759	3.8066	4.3162	1.7587	3.0220		2.3468	2.4521	4.6958	2.5386	3.0769	4.2944	4.7386
H14	2.1539	3.4741	2.4921	2.6672	1.0980	4.0865	2.1513	3.7759	4.3162	3.8066	3.0220	1.7587	2.3468		4.6958	2.4521	4.2944	4.7386	2.5386	3.0769
H15	3.5190	4.1086	3.7528	2.1730	4.6827	1.0953	6.0293	4.3415	3.7843	5.1355	2.5196	4.8924	2.4521	4.6958		6.8340	1.7706	1.7666	6.1701	6.3984
H16	3.5190	4.1086	3.7528	4.6827	2.1730	6.0293	1.0953	4.3415	5.1355	3.7843	4.8924	2.5196	4.6958	2.4521	6.8340		6.1701	6.3984	1.7706	1.7666
H17	2.8157	3.4342	2.5609	2.1767	4.1962	1.0965	5.2438	4.0936	3.0041	4.2473	3.0778	4.7569	2.5386	4.2944	1.7706	6.1701		1.7709	5.1120	5.6059
H18	2.9036	2.8427	3.2076	2.1890	4.3272	1.0950	5.4465	3.1207	2.2241	3.8349	2.5073	4.5308	3.0769	4.7386	1.7666	6.3984	1.7709		5.6059	5.5339
H19	2.8157	3.4342	2.5609	4.1962	2.1767	5.2438	1.0965	4.0936	4.2473	3.0041	4.7569	3.0778	4.2944	2.5386	6.1701	1.7706	5.1120	5.6059		1.7709
H20	2.9036	2.8427	3.2076	4.3272	2.1890	5.4465	1.0950	3.1207	3.8349	2.2241	4.5308	2.5073	4.7386	3.0769	6.3984	1.7666	5.6059	5.5339	1.7709

picture of Pentane, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.431	C1	C2	H9	111.550
C1	C2	H10	111.550	C1	C4	C6	114.557
C1	C4	H11	108.845	C1	C4	H13	108.545
C1	C5	C7	114.557	C1	C5	H12	108.845
C1	C5	H14	108.545	C2	C1	H3	108.004
C2	C1	C4	111.628	C2	C1	C5	111.628
H3	C1	C4	107.685	H3	C1	C5	107.685
C4	C1	C5	110.028	C4	C6	H15	110.674
C4	C6	H17	110.893	C4	C6	H18	111.976
C5	C7	H16	110.674	C5	C7	H19	110.893
C5	C7	H20	111.976	C6	C4	H11	109.420
C6	C4	H13	108.813	C7	C5	H12	109.420
C7	C5	H14	108.813	H8	C2	H9	107.920
H8	C2	H10	107.920	H9	C2	H10	107.300
H11	C4	H13	106.341	H12	C5	H14	106.341
H15	C6	H17	107.771	H15	C6	H18	107.528
H16	C7	H19	107.771	H16	C7	H20	107.528
H17	C6	H18	107.823	H19	C7	H20	107.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.099
2	C	-0.500
3	H	0.136
4	C	-0.288
5	C	-0.288
6	C	-0.500
7	C	-0.500
8	H	0.154
9	H	0.163
10	H	0.163
11	H	0.146
12	H	0.146
13	H	0.149
14	H	0.149
15	H	0.164
16	H	0.164
17	H	0.159
18	H	0.162
19	H	0.159
20	H	0.162

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

	x	y	z	Total
	-0.062	0.033	0.000	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.983	0.166	0.000
y	0.166	-41.270	0.000
z	0.000	0.000	-41.660

Traceless
	x	y	z
x	0.483	0.166	0.000
y	0.166	0.051	0.000
z	0.000	0.000	-0.534

Polar
3z²-r²	-1.068
x²-y²	0.287
xy	0.166
xz	0.000
yz	0.000

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

	x	y	z
x	8.946	-0.254	0.000
y	-0.254	8.938	0.000
z	0.000	0.000	10.782

<r²> (average value of r²) Å²

<r²>	237.712
(<r²>)^1/2	15.418

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)

using model chemistry: wB97X-D/6-31G*

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 C6H14 (Pentane, 3-methyl-)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)