CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-235.739981
Energy at 298.15K	-235.755246
HF Energy	-235.739981
Nuclear repulsion energy	253.108479

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	2995	28.88
2	A	3152	2987	89.80
3	A	3151	2986	44.54
4	A	3149	2985	33.11
5	A	3147	2983	7.95
6	A	3140	2976	6.33
7	A	3125	2962	6.52
8	A	3103	2941	6.26
9	A	3083	2922	31.37
10	A	3078	2918	9.94
11	A	3075	2915	7.13
12	A	3072	2911	27.62
13	A	3069	2909	24.68
14	A	3062	2902	7.40
15	A	1583	1500	21.12
16	A	1575	1493	5.98
17	A	1573	1491	7.79
18	A	1572	1490	13.14
19	A	1564	1482	3.85
20	A	1560	1479	1.87
21	A	1558	1476	1.74
22	A	1542	1462	0.47
23	A	1476	1399	14.35
24	A	1470	1394	6.40
25	A	1458	1382	16.41
26	A	1426	1352	3.30
27	A	1407	1334	2.72
28	A	1398	1325	2.00
29	A	1379	1307	0.32
30	A	1355	1284	0.72
31	A	1320	1251	1.18
32	A	1241	1176	1.75
33	A	1228	1164	5.61
34	A	1196	1133	4.11
35	A	1111	1053	3.80
36	A	1077	1021	0.65
37	A	1057	1002	2.24
38	A	1000	948	0.61
39	A	988	936	3.03
40	A	973	923	5.21
41	A	926	878	1.99
42	A	901	854	2.01
43	A	834	790	0.84
44	A	773	732	5.74
45	A	464	440	0.20
46	A	455	431	0.39
47	A	394	374	0.13
48	A	337	319	0.05
49	A	265	252	0.01
50	A	255	241	0.01
51	A	234	222	0.01
52	A	189	179	0.08
53	A	112	106	0.01
54	A	80	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42435.2 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 40220.1 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/3-21G*

A	B	C
0.22003	0.05700	0.04904

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.823	-0.221	0.157
H2	3.658	0.409	-0.167
H3	2.856	-0.298	1.250
H4	2.969	-1.225	-0.258
C5	-1.403	1.378	0.202
H6	-0.668	2.125	-0.115
H7	-2.390	1.705	-0.145
H8	-1.417	1.350	1.299
C9	1.479	0.364	-0.303
H10	1.369	1.379	0.099
H11	1.468	0.447	-1.398
C12	0.298	-0.506	0.149
H13	0.275	-0.547	1.248
C14	-1.070	-0.014	-0.356
H15	-1.031	0.046	-1.453
C16	-2.164	-1.013	0.048
H17	-1.955	-2.009	-0.359
H18	-2.219	-1.094	1.141
H19	-3.144	-0.688	-0.320
H20	0.457	-1.533	-0.208

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	C14	H15	C16	H17	H18	H19	H20
C1		1.0950	1.0961	1.0961	4.5185	4.2140	5.5653	4.6629	1.5355	2.1621	2.1679	2.5408	2.7903	3.9316	4.1856	5.0509	5.1274	5.2100	6.0037	2.7296
H2	1.0950		1.7750	1.7750	5.1665	4.6541	6.1857	5.3655	2.1832	2.5004	2.5127	3.4967	3.7894	4.7504	4.8761	5.9974	6.1145	6.2051	6.8913	3.7439
H3	1.0961	1.7750		1.7735	4.6959	4.4890	5.7864	4.5800	2.1784	2.5197	3.0813	2.7930	2.5930	4.2515	4.7478	5.2120	5.3540	5.1381	6.2144	3.0671
H4	1.0961	1.7750	1.7735		5.1089	4.9460	6.1085	5.3182	2.1781	3.0763	2.5193	2.7958	3.1594	4.2174	4.3641	5.1466	4.9868	5.3743	6.1363	2.5310
C5	4.5185	5.1665	4.6959	5.1089		1.0947	1.0958	1.0973	3.0973	2.7740	3.4160	2.5387	2.7603	1.5360	2.1572	2.5145	3.4773	2.7668	2.7517	3.4790
H6	4.2140	4.6541	4.4890	4.9460	1.0947		1.7732	1.7774	2.7831	2.1795	3.0036	2.8142	3.1441	2.1889	2.4990	3.4804	4.3362	3.7865	3.7529	3.8277
H7	5.5653	6.1857	5.7864	6.1085	1.0958	1.7732		1.7767	4.0985	3.7810	4.2470	3.4925	3.7571	2.1773	2.5122	2.7342	3.7452	3.0840	2.5148	4.3120
H8	4.6629	5.3655	4.5800	5.3182	1.0973	1.7774	1.7767		3.4533	3.0332	4.0506	2.7755	2.5425	2.1721	3.0697	2.7764	3.7842	2.5763	3.1237	3.7539
C9	1.5355	2.1832	2.1784	2.1781	3.0973	2.7831	4.0985	3.4533		1.0966	1.0982	1.5353	2.1648	2.5777	2.7803	3.9114	4.1749	4.2291	4.7416	2.1570
H10	2.1621	2.5004	2.5197	3.0763	2.7740	2.1795	3.7810	3.0332	1.0966		1.7657	2.1678	2.4950	2.8445	3.1537	4.2670	4.7678	4.4796	4.9809	3.0662
H11	2.1679	2.5127	3.0813	2.5193	3.4160	3.0036	4.2470	4.0506	1.0982	1.7657		2.1607	3.0678	2.7813	2.5316	4.1731	4.3386	4.7335	4.8697	2.5211
C12	2.5408	3.4967	2.7930	2.7958	2.5387	2.8142	3.4925	2.7755	1.5353	2.1678	2.1607		1.1001	1.5388	2.1539	2.5161	2.7557	2.7680	3.4783	1.0993
H13	2.7903	3.7894	2.5930	3.1594	2.7603	3.1441	3.7571	2.5425	2.1648	2.4950	3.0678	1.1001		2.1606	3.0591	2.7587	3.1137	2.5554	3.7643	1.7679
C14	3.9316	4.7504	4.2515	4.2174	1.5360	2.1889	2.1773	2.1721	2.5777	2.8445	2.7813	1.5388	2.1606		1.0995	1.5367	2.1830	2.1742	2.1813	2.1591
H15	4.1856	4.8761	4.7478	4.3641	2.1572	2.4990	2.5122	3.0697	2.7803	3.1537	2.5316	2.1539	3.0591	1.0995		2.1587	2.5045	3.0721	2.5070	2.5019
C16	5.0509	5.9974	5.2120	5.1466	2.5145	3.4804	2.7342	2.7764	3.9114	4.2670	4.1731	2.5161	2.7587	1.5367	2.1587		1.0958	1.0972	1.0957	2.6848
H17	5.1274	6.1145	5.3540	4.9868	3.4773	4.3362	3.7452	3.7842	4.1749	4.7678	4.3386	2.7557	3.1137	2.1830	2.5045	1.0958		1.7771	1.7775	2.4632
H18	5.2100	6.2051	5.1381	5.3743	2.7668	3.7865	3.0840	2.5763	4.2291	4.4796	4.7335	2.7680	2.5554	2.1742	3.0721	1.0972	1.7771		1.7762	3.0286
H19	6.0037	6.8913	6.2144	6.1363	2.7517	3.7529	2.5148	3.1237	4.7416	4.9809	4.8697	3.4783	3.7643	2.1813	2.5070	1.0957	1.7775	1.7762		3.7003
H20	2.7296	3.7439	3.0671	2.5310	3.4790	3.8277	4.3120	3.7539	2.1570	3.0662	2.5211	1.0993	1.7679	2.1591	2.5019	2.6848	2.4632	3.0286	3.7003

picture of Pentane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	H10	109.328	C1	C9	H11	109.685
C1	C9	C12	111.673	H2	C1	H3	108.209
H2	C1	H4	108.209	H2	C1	C9	111.079
H3	C1	H4	107.991	H3	C1	C9	110.634
H4	C1	C9	110.613	C5	C14	C12	111.304
C5	C14	H15	108.736	C5	C14	C16	109.835
H6	C5	H7	108.086	H6	C5	H8	108.364
H6	C5	C14	111.519	H7	C5	H8	108.219
H7	C5	C14	110.526	H8	C5	C14	110.027
C9	C12	H13	109.349	C9	C12	C14	113.969
C9	C12	H20	108.794	H10	C9	H11	107.121
H10	C9	C12	109.784	H11	C9	C12	109.140
C12	C14	H15	108.302	C12	C14	C16	109.796
H13	C12	C14	108.786	H13	C12	H20	106.996
C14	C12	H20	108.716	C14	C16	H17	110.931
C14	C16	H18	110.160	C14	C16	H19	110.804
H15	C14	C16	108.813	H17	C16	H18	108.261
H17	C16	H19	108.402	H18	C16	H19	108.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.606
2	H	0.205
3	H	0.204
4	H	0.204
5	C	-0.582
6	H	0.206
7	H	0.203
8	H	0.198
9	C	-0.427
10	H	0.208
11	H	0.204
12	C	-0.361
13	H	0.195
14	C	-0.282
15	H	0.206
16	C	-0.578
17	H	0.202
18	H	0.200
19	H	0.202
20	H	0.199

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

	x	y	z	Total
	0.009	0.014	-0.043	0.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.653	0.019	0.032
y	0.019	-41.461	0.135
z	0.032	0.135	-40.987

Traceless
	x	y	z
x	-0.429	0.019	0.032
y	0.019	-0.141	0.135
z	0.032	0.135	0.570

Polar
3z²-r²	1.141
x²-y²	-0.192
xy	0.019
xz	0.032
yz	0.135

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

	x	y	z
x	10.200	0.002	-0.003
y	0.002	8.698	0.024
z	-0.003	0.024	8.189

<r²> (average value of r²) Å²

<r²>	251.959
(<r²>)^1/2	15.873

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)

using model chemistry: wB97X-D/3-21G*

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, 2-methyl-)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)