CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-197.707656
Energy at 298.15K	-197.720502
Nuclear repulsion energy	191.872857

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3019	27.90
2	A	3122	3013	54.77
3	A	3119	3009	18.16
4	A	3116	3007	49.39
5	A	3112	3003	42.95
6	A	3108	2999	6.03
7	A	3061	2954	23.38
8	A	3038	2932	19.96
9	A	3034	2927	33.14
10	A	3029	2923	37.42
11	A	3019	2913	35.46
12	A	3004	2899	11.59
13	A	1482	1430	4.44
14	A	1477	1425	7.75
15	A	1474	1423	4.72
16	A	1468	1417	11.23
17	A	1465	1414	2.03
18	A	1455	1404	0.23
19	A	1450	1399	0.16
20	A	1398	1349	5.75
21	A	1393	1345	0.60
22	A	1385	1337	7.21
23	A	1373	1325	1.22
24	A	1351	1304	0.84
25	A	1309	1264	2.99
26	A	1282	1237	1.84
27	A	1195	1154	1.36
28	A	1188	1147	0.16
29	A	1168	1128	2.82
30	A	1067	1030	0.36
31	A	1026	990	3.06
32	A	976	942	4.20
33	A	960	926	0.35
34	A	927	894	0.44
35	A	919	886	1.30
36	A	801	773	0.23
37	A	769	742	2.76
38	A	455	439	0.24
39	A	412	397	0.23
40	A	363	350	0.00
41	A	264	255	0.01
42	A	253	244	0.00
43	A	226	218	0.01
44	A	217	209	0.06
45	A	95	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34964.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33741.1 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 B3PW91/cc-pVDZ

A	B	C
0.24293	0.11147	0.08522

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.941	-0.594	0.313
H2	-2.220	-0.027	-1.209
H3	-2.187	1.008	0.236
C4	-2.094	-0.033	-0.113
H5	-0.769	-1.726	0.001
H6	-0.663	-0.647	1.390
C7	-0.763	-0.660	0.288
H8	0.346	-0.003	-1.427
C9	0.481	-0.002	-0.328
H10	-0.197	2.081	-0.158
H11	1.559	1.896	-0.334
H12	0.778	1.510	1.217
C13	0.660	1.449	0.121
H14	2.630	-0.385	-0.481
H15	1.639	-1.859	-0.368
H16	1.915	-0.859	1.077
C17	1.734	-0.821	-0.011

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7769	1.7725	1.1015	2.4684	2.5202	2.1792	3.7659	3.5314	3.8613	5.1835	4.3675	4.1448	5.6308	4.7999	4.9225	4.6909
H2	1.7769		1.7773	1.1031	2.5407	3.0923	2.1828	2.5755	2.8412	3.1049	4.3295	4.1513	3.4987	4.9173	4.3539	4.7974	4.2065
H3	1.7725	1.7773		1.1014	3.0889	2.5287	2.1938	3.1945	2.9082	2.2952	3.8918	3.1633	2.8835	5.0653	4.8193	4.5848	4.3332
C4	1.1015	1.1031	1.1014		2.1534	2.1646	1.5256	2.7721	2.5847	2.8410	4.1372	3.5212	3.1365	4.7517	4.1643	4.2631	3.9095
H5	2.4684	2.5407	3.0889	2.1534		1.7625	1.1047	2.5009	2.1551	3.8537	4.3193	3.7879	3.4845	3.6861	2.4404	3.0194	2.6617
H6	2.5202	3.0923	2.5287	2.1646	1.7625		1.1066	3.0610	2.1622	3.1713	3.7915	2.5998	2.7848	3.7960	3.1400	2.6053	2.7813
C7	2.1792	2.1828	2.1938	1.5256	1.1047	1.1066		2.1454	1.5357	2.8340	3.5084	2.8185	2.5493	3.4893	2.7637	2.7985	2.5191
H8	3.7659	2.5755	3.1945	2.7721	2.5009	3.0610	2.1454		1.1078	2.4998	2.5047	3.0768	2.1456	2.5016	2.4980	3.0767	2.1447
C9	3.5314	2.8412	2.9082	2.5847	2.1551	2.1622	1.5357	1.1078		2.1976	2.1831	2.1820	1.5296	2.1879	2.1888	2.1826	1.5293
H10	3.8613	3.1049	2.2952	2.8410	3.8537	3.1713	2.8340	2.4998	2.1976		1.7743	1.7797	1.1009	3.7653	4.3523	3.8252	3.4887
H11	5.1835	4.3295	3.8918	4.1372	4.3193	3.7915	3.5084	2.5047	2.1831	1.7743		1.7785	1.1020	2.5243	3.7565	3.1159	2.7418
H12	4.3675	4.1513	3.1633	3.5212	3.7879	2.5998	2.8185	3.0768	2.1820	1.7797	1.7785		1.1041	3.1467	3.8218	2.6316	2.8026
C13	4.1448	3.4987	2.8835	3.1365	3.4845	2.7848	2.5493	2.1456	1.5296	1.1009	1.1020	1.1041		2.7578	3.4847	2.7960	2.5145
H14	5.6308	4.9173	5.0653	4.7517	3.6861	3.7960	3.4893	2.5016	2.1879	3.7653	2.5243	3.1467	2.7578		1.7798	1.7783	1.1019
H15	4.7999	4.3539	4.8193	4.1643	2.4404	3.1400	2.7637	2.4980	2.1888	4.3523	3.7565	3.8218	3.4847	1.7798		1.7790	1.1020
H16	4.9225	4.7974	4.5848	4.2631	3.0194	2.6053	2.7985	3.0767	2.1826	3.8252	3.1159	2.6316	2.7960	1.7783	1.7790		1.1038
C17	4.6909	4.2065	4.3332	3.9095	2.6617	2.7813	2.5191	2.1447	1.5293	3.4887	2.7418	2.8026	2.5145	1.1019	1.1020	1.1038

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.420	H1	C4	H3	107.145
H1	C4	C7	111.072	H2	C4	H3	107.460
H2	C4	C7	111.257	H3	C4	C7	112.243
C4	C7	H5	108.848	C4	C7	H6	109.616
C4	C7	C9	115.197	H5	C7	H6	105.694
H5	C7	C9	108.308	H6	C7	C9	108.749
C7	C9	H8	107.399	C7	C9	C13	112.541
C7	C9	C17	110.549	H8	C9	C13	107.809
H8	C9	C17	107.762	C9	C13	H10	112.299
C9	C13	H11	111.068	C9	C13	H12	110.852
C9	C17	H14	111.479	C9	C17	H15	111.544
C9	C17	H16	110.933	H10	C13	H11	107.314
H10	C13	H12	107.639	H11	C13	H12	107.449
C13	C9	C17	110.575	H14	C17	H15	107.722
H14	C17	H16	107.455	H15	C17	H16	107.508

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.038
2	H	0.039
3	H	0.043
4	C	-0.073
5	H	0.026
6	H	0.026
7	C	-0.061
8	H	0.018
9	C	-0.194
10	H	0.037
11	H	0.035
12	H	0.035
13	C	-0.037
14	H	0.034
15	H	0.034
16	H	0.035
17	C	-0.033

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

	x	y	z	Total
	-0.032	-0.025	-0.061	0.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.235	0.234	-0.193
y	0.234	-35.027	0.059
z	-0.193	0.059	-34.593

Traceless
	x	y	z
x	-0.425	0.234	-0.193
y	0.234	-0.113	0.059
z	-0.193	0.059	0.538

Polar
3z²-r²	1.076
x²-y²	-0.208
xy	0.234
xz	-0.193
yz	0.059

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	158.143
(<r²>)^1/2	12.575

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)

using model chemistry: B3PW91/cc-pVDZ

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 C5H12 (Butane, 2-methyl-)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)