CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-197.778027
Energy at 298.15K	-197.791013
HF Energy	-197.778027
Nuclear repulsion energy	192.835217

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	2994	27.03
2	A	3129	2989	79.13
3	A	3127	2986	9.19
4	A	3121	2981	80.27
5	A	3119	2979	32.65
6	A	3114	2974	7.73
7	A	3075	2937	21.74
8	A	3050	2913	16.67
9	A	3047	2910	50.02
10	A	3043	2906	25.40
11	A	3037	2901	33.84
12	A	3030	2894	4.22
13	A	1526	1457	3.04
14	A	1515	1447	17.73
15	A	1514	1446	7.05
16	A	1509	1441	8.86
17	A	1504	1437	4.82
18	A	1493	1426	0.22
19	A	1486	1419	0.03
20	A	1432	1368	7.48
21	A	1425	1361	4.23
22	A	1416	1352	10.05
23	A	1401	1337	1.75
24	A	1375	1313	0.65
25	A	1338	1277	0.97
26	A	1309	1250	0.82
27	A	1215	1160	0.71
28	A	1208	1154	0.89
29	A	1181	1128	2.64
30	A	1065	1017	0.29
31	A	1039	992	2.92
32	A	1001	956	3.76
33	A	979	935	0.23
34	A	939	897	0.98
35	A	931	889	0.49
36	A	810	773	0.33
37	A	774	739	2.10
38	A	465	444	0.14
39	A	422	403	0.11
40	A	381	364	0.02
41	A	289	276	0.01
42	A	261	249	0.01
43	A	232	222	0.00
44	A	221	211	0.03
45	A	93	89	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35387.3 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 33794.9 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/TZVP

A	B	C
0.24537	0.11282	0.08605

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.926	-0.610	0.285
H2	-2.196	0.015	-1.194
H3	-2.181	0.982	0.282
C4	-2.088	-0.033	-0.107
H5	-0.767	-1.721	-0.025
H6	-0.652	-0.670	1.370
C7	-0.757	-0.670	0.279
H8	0.353	-0.003	-1.422
C9	0.481	-0.002	-0.332
H10	-0.198	2.071	-0.178
H11	1.548	1.889	-0.306
H12	0.733	1.500	1.211
C13	0.645	1.448	0.121
H14	2.624	-0.368	-0.466
H15	1.650	-1.839	-0.361
H16	1.902	-0.841	1.075
C17	1.736	-0.810	-0.006

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7644	1.7585	1.0915	2.4482	2.5211	2.1707	3.7463	3.5157	3.8535	5.1596	4.3250	4.1257	5.6059	4.7826	4.8980	4.6763
H2	1.7644		1.7647	1.0931	2.5346	3.0712	2.1708	2.5591	2.8123	3.0420	4.2804	4.0709	3.4436	4.8897	4.3506	4.7619	4.1902
H3	1.7585	1.7647		1.0911	3.0662	2.5007	2.1812	3.2080	2.9034	2.3083	3.8825	3.1021	2.8687	5.0462	4.8009	4.5409	4.3171
C4	1.0915	1.0931	1.0911		2.1452	2.1570	1.5254	2.7719	2.5784	2.8289	4.1175	3.4708	3.1168	4.7368	4.1591	4.2388	3.9035
H5	2.4482	2.5346	3.0662	2.1452		1.7508	1.0946	2.4812	2.1463	3.8383	4.2985	3.7627	3.4728	3.6773	2.4434	3.0181	2.6646
H6	2.5211	3.0712	2.5007	2.1570	1.7508		1.0963	3.0414	2.1514	3.1813	3.7688	2.5799	2.7803	3.7670	3.1083	2.5763	2.7600
C7	2.1707	2.1708	2.1812	1.5254	1.0946	1.0963		2.1374	1.5333	2.8348	3.4936	2.7925	2.5448	3.4745	2.7512	2.7803	2.5133
H8	3.7463	2.5591	3.2080	2.7719	2.4812	3.0414	2.1374		1.0968	2.4810	2.5012	3.0556	2.1384	2.4910	2.4860	3.0554	2.1376
C9	3.5157	2.8123	2.9034	2.5784	2.1463	2.1514	1.5333	1.0968		2.1876	2.1723	2.1688	1.5284	2.1780	2.1776	2.1688	1.5280
H10	3.8535	3.0420	2.3083	2.8289	3.8383	3.1813	2.8348	2.4810	2.1876		1.7605	1.7671	1.0909	3.7413	4.3292	3.8029	3.4744
H11	5.1596	4.2804	3.8825	4.1175	4.2985	3.7688	3.4936	2.5012	2.1723	1.7605		1.7656	1.0921	2.5057	3.7303	3.0802	2.7220
H12	4.3250	4.0709	3.1021	3.4708	3.7627	2.5799	2.7925	3.0556	2.1688	1.7671	1.7656		1.0944	3.1425	3.8028	2.6202	2.7968
C13	4.1257	3.4436	2.8687	3.1168	3.4728	2.7803	2.5448	2.1384	1.5284	1.0909	1.0921	1.0944		2.7488	3.4707	2.7797	2.5104
H14	5.6059	4.8897	5.0462	4.7368	3.6773	3.7670	3.4745	2.4910	2.1780	3.7413	2.5057	3.1425	2.7488		1.7670	1.7657	1.0922
H15	4.7826	4.3506	4.8009	4.1591	2.4434	3.1083	2.7512	2.4860	2.1776	4.3292	3.7303	3.8028	3.4707	1.7670		1.7664	1.0924
H16	4.8980	4.7619	4.5409	4.2388	3.0181	2.5763	2.7803	3.0554	2.1688	3.8029	3.0802	2.6202	2.7797	1.7657	1.7664		1.0941
C17	4.6763	4.1902	4.3171	3.9035	2.6646	2.7600	2.5133	2.1376	1.5280	3.4744	2.7220	2.7968	2.5104	1.0922	1.0924	1.0941

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	107.727	H1	C4	H3	107.351
H1	C4	C7	111.001	H2	C4	H3	107.790
H2	C4	C7	110.913	H3	C4	C7	111.870
C4	C7	H5	108.807	C4	C7	H6	109.631
C4	C7	C9	114.908	H5	C7	H6	106.097
H5	C7	C9	108.365	H6	C7	C9	108.664
C7	C9	H8	107.551	C7	C9	C13	112.436
C7	C9	C17	110.368	H8	C9	C13	107.953
H8	C9	C17	107.919	C9	C13	H10	112.188
C9	C13	H11	110.882	C9	C13	H12	110.468
C9	C17	H14	111.364	C9	C17	H15	111.323
C9	C17	H16	110.519	H10	C13	H11	107.504
H10	C13	H12	107.925	H11	C13	H12	107.697
C13	C9	C17	110.438	H14	C17	H15	107.966
H14	C17	H16	107.730	H15	C17	H16	107.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.128
2	H	0.113
3	H	0.125
4	C	-0.392
5	H	0.115
6	H	0.107
7	C	-0.197
8	H	0.116
9	C	-0.067
10	H	0.132
11	H	0.124
12	H	0.112
13	C	-0.401
14	H	0.124
15	H	0.120
16	H	0.112
17	C	-0.371

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

	x	y	z	Total
	-0.034	-0.047	-0.081	0.100
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.634	0.294	-0.245
y	0.294	-35.436	0.080
z	-0.245	0.080	-34.877

Traceless
	x	y	z
x	-0.477	0.294	-0.245
y	0.294	-0.180	0.080
z	-0.245	0.080	0.658

Polar
3z²-r²	1.315
x²-y²	-0.198
xy	0.294
xz	-0.245
yz	0.080

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

	x	y	z
x	9.912	-0.025	0.020
y	-0.025	9.056	-0.016
z	0.020	-0.016	8.335

<r²> (average value of r²) Å²

<r²>	156.804
(<r²>)^1/2	12.522

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

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