CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-196.467914
Energy at 298.15K	-196.480932
HF Energy	-196.467914
Nuclear repulsion energy	192.266930

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3032	27.96
2	A	3140	3025	51.74
3	A	3137	3022	75.68
4	A	3136	3021	9.08
5	A	3133	3018	15.92
6	A	3127	3012	3.50
7	A	3091	2977	12.06
8	A	3064	2952	15.98
9	A	3060	2948	28.64
10	A	3055	2943	29.76
11	A	3054	2942	7.57
12	A	3047	2935	7.26
13	A	1576	1518	8.51
14	A	1569	1512	14.39
15	A	1565	1508	7.38
16	A	1563	1505	15.21
17	A	1555	1498	5.30
18	A	1549	1493	0.17
19	A	1537	1481	0.22
20	A	1465	1411	5.93
21	A	1455	1401	20.23
22	A	1443	1390	10.87
23	A	1405	1353	2.29
24	A	1397	1346	1.12
25	A	1360	1310	0.63
26	A	1336	1287	0.61
27	A	1237	1191	0.52
28	A	1226	1181	2.75
29	A	1195	1151	3.69
30	A	1062	1023	3.50
31	A	1055	1017	2.31
32	A	1025	988	11.63
33	A	996	959	0.06
34	A	966	930	3.04
35	A	932	898	0.72
36	A	823	793	1.76
37	A	783	755	3.85
38	A	466	449	0.47
39	A	424	408	0.52
40	A	375	361	0.07
41	A	276	266	0.03
42	A	269	259	0.02
43	A	237	229	0.05
44	A	219	211	0.04
45	A	99	95	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35813.9 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 34499.6 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 HSEh1PBE/3-21G

A	B	C
0.24395	0.11206	0.08594

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.919	-0.608	0.310
H2	-2.189	-0.026	-1.201
H3	-2.147	0.988	0.258
C4	-2.078	-0.043	-0.109
H5	-0.747	-1.745	-0.015
H6	-0.627	-0.664	1.380
C7	-0.743	-0.687	0.286
H8	0.343	-0.008	-1.442
C9	0.477	-0.004	-0.349
H10	-0.265	2.045	-0.155
H11	1.499	1.917	-0.315
H12	0.714	1.478	1.219
C13	0.610	1.448	0.126
H14	2.632	-0.322	-0.468
H15	1.683	-1.824	-0.354
H16	1.906	-0.798	1.083
C17	1.753	-0.786	-0.004

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7760	1.7729	1.0966	2.4730	2.5298	2.1776	3.7511	3.5121	3.7805	5.1264	4.2867	4.0884	5.6124	4.8060	4.8899	4.6854
H2	1.7760		1.7763	1.0975	2.5384	3.0832	2.1770	2.5437	2.7995	3.0134	4.2611	4.0676	3.4305	4.8855	4.3527	4.7521	4.1890
H3	1.7729	1.7763		1.0961	3.0829	2.5094	2.1862	3.1753	2.8708	2.1975	3.8060	3.0583	2.7990	5.0085	4.7906	4.5054	4.2923
C4	1.0966	1.0975	1.0961		2.1626	2.1693	1.5338	2.7636	2.5667	2.7647	4.0832	3.4454	3.0827	4.7315	4.1682	4.2260	3.9030
H5	2.4730	2.5384	3.0829	2.1626		1.7691	1.0998	2.4992	2.1551	3.8231	4.3066	3.7482	3.4728	3.6946	2.4553	3.0235	2.6778
H6	2.5298	3.0832	2.5094	2.1693	1.7691		1.1004	3.0553	2.1550	3.1336	3.7485	2.5321	2.7499	3.7620	3.1125	2.5536	2.7556
C7	2.1776	2.1770	2.1862	1.5338	1.0998	1.1004		2.1510	1.5360	2.8082	3.4883	2.7719	2.5331	3.4773	2.7542	2.7683	2.5142
H8	3.7511	2.5437	3.1753	2.7636	2.4992	3.0553	2.1510		1.1015	2.4981	2.5117	3.0703	2.1562	2.5074	2.5057	3.0734	2.1588
C9	3.5121	2.7995	2.8708	2.5667	2.1551	2.1550	1.5360	1.1015		2.1879	2.1756	2.1704	1.5333	2.1811	2.1828	2.1731	1.5349
H10	3.7805	3.0134	2.1975	2.7647	3.8231	3.1336	2.8082	2.4981	2.1879		1.7761	1.7797	1.0963	3.7544	4.3359	3.7854	3.4795
H11	5.1264	4.2611	3.8060	4.0832	4.3066	3.7485	3.4883	2.5117	2.1756	1.7761		1.7783	1.0972	2.5142	3.7451	3.0813	2.7323
H12	4.2867	4.0676	3.0583	3.4454	3.7482	2.5321	2.7719	3.0703	2.1704	1.7797	1.7783		1.0984	3.1250	3.7832	2.5729	2.7747
C13	4.0884	3.4305	2.7990	3.0827	3.4728	2.7499	2.5331	2.1562	1.5333	1.0963	1.0972	1.0984		2.7520	3.4761	2.7641	2.5121
H14	5.6124	4.8855	5.0085	4.7315	3.6946	3.7620	3.4773	2.5074	2.1811	3.7544	2.5142	3.1250	2.7520		1.7796	1.7781	1.0970
H15	4.8060	4.3527	4.7906	4.1682	2.4553	3.1125	2.7542	2.5057	2.1828	4.3359	3.7451	3.7832	3.4761	1.7796		1.7792	1.0972
H16	4.8899	4.7521	4.5054	4.2260	3.0235	2.5536	2.7683	3.0734	2.1731	3.7854	3.0813	2.5729	2.7641	1.7781	1.7792		1.0983
C17	4.6854	4.1890	4.2923	3.9030	2.6778	2.7556	2.5142	2.1588	1.5349	3.4795	2.7323	2.7747	2.5121	1.0970	1.0972	1.0983

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	108.082	H1	C4	H3	107.909
H1	C4	C7	110.657	H2	C4	H3	108.146
H2	C4	C7	110.557	H3	C4	C7	111.370
C4	C7	H5	109.292	C4	C7	H6	109.776
C4	C7	C9	113.458	H5	C7	H6	107.031
H5	C7	C9	108.562	H6	C7	C9	108.515
C7	C9	H8	108.153	C7	C9	C13	111.233
C7	C9	C17	109.913	H8	C9	C13	108.732
H8	C9	C17	108.829	C9	C13	H10	111.530
C9	C13	H11	110.501	C9	C13	H12	110.023
C9	C17	H14	110.835	C9	C17	H15	110.954
C9	C17	H16	110.124	H10	C13	H11	108.134
H10	C13	H12	108.372	H11	C13	H12	108.183
C13	C9	C17	109.922	H14	C17	H15	108.396
H14	C17	H16	108.178	H15	C17	H16	108.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	H	0.211
2	H	0.208
3	H	0.212
4	C	-0.627
5	H	0.210
6	H	0.206
7	C	-0.400
8	H	0.213
9	C	-0.292
10	H	0.211
11	H	0.208
12	H	0.204
13	C	-0.594
14	H	0.207
15	H	0.207
16	H	0.205
17	C	-0.590

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

	x	y	z	Total
	-0.017	-0.012	-0.029	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.991	0.172	-0.122
y	0.172	-34.878	0.049
z	-0.122	0.049	-34.567

Traceless
	x	y	z
x	-0.269	0.172	-0.122
y	0.172	-0.099	0.049
z	-0.122	0.049	0.367

Polar
3z²-r²	0.735
x²-y²	-0.113
xy	0.172
xz	-0.122
yz	0.049

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

	x	y	z
x	8.294	0.049	-0.028
y	0.049	7.505	-0.001
z	-0.028	-0.001	6.931

<r²> (average value of r²) Å²

<r²>	156.944
(<r²>)^1/2	12.528

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

using model chemistry: HSEh1PBE/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 C5H12 (Butane, 2-methyl-)

using model chemistry: HSEh1PBE/3-21G

States and conformations

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