CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-197.656700
Energy at 298.15K	-197.669617
Nuclear repulsion energy	191.695455

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3007	34.82
2	A	3133	3001	73.57
3	A	3129	2997	42.09
4	A	3128	2995	67.08
5	A	3124	2992	31.63
6	A	3118	2986	5.90
7	A	3069	2939	24.48
8	A	3047	2919	21.09
9	A	3043	2915	36.04
10	A	3039	2910	40.07
11	A	3026	2898	39.04
12	A	3011	2884	10.72
13	A	1554	1489	5.91
14	A	1549	1484	14.64
15	A	1545	1480	5.76
16	A	1541	1476	14.49
17	A	1539	1473	2.70
18	A	1531	1466	0.46
19	A	1524	1460	0.33
20	A	1461	1399	4.62
21	A	1453	1392	12.80
22	A	1440	1379	8.36
23	A	1406	1347	1.16
24	A	1395	1336	2.61
25	A	1358	1300	1.87
26	A	1324	1268	0.71
27	A	1235	1182	0.46
28	A	1225	1173	2.01
29	A	1197	1146	3.40
30	A	1076	1030	0.23
31	A	1056	1011	4.84
32	A	1015	972	7.99
33	A	993	951	0.11
34	A	957	916	1.99
35	A	936	897	0.68
36	A	820	786	1.45
37	A	782	749	2.84
38	A	465	446	0.37
39	A	421	403	0.35
40	A	371	356	0.01
41	A	266	255	0.02
42	A	256	245	0.01
43	A	224	214	0.03
44	A	210	201	0.04
45	A	93	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35612.2 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 34105.8 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 B3PW91/6-31G

A	B	C
0.24214	0.11105	0.08491

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.942	-0.594	0.304
H2	-2.213	-0.028	-1.207
H3	-2.185	1.000	0.236
C4	-2.098	-0.034	-0.115
H5	-0.769	-1.728	0.008
H6	-0.662	-0.643	1.389
C7	-0.763	-0.666	0.293
H8	0.344	-0.004	-1.426
C9	0.482	-0.003	-0.332
H10	-0.200	2.078	-0.159
H11	1.552	1.899	-0.326
H12	0.767	1.507	1.214
C13	0.655	1.455	0.123
H14	2.631	-0.380	-0.481
H15	1.650	-1.853	-0.366
H16	1.919	-0.850	1.072
C17	1.743	-0.819	-0.011

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7707	1.7665	1.0962	2.4689	2.5257	2.1800	3.7610	3.5325	3.8565	5.1780	4.3587	4.1440	5.6326	4.8082	4.9281	4.7014
H2	1.7707		1.7714	1.0975	2.5399	3.0857	2.1809	2.5669	2.8332	3.0955	4.3202	4.1344	3.4916	4.9108	4.3540	4.7898	4.2078
H3	1.7665	1.7714		1.0957	3.0825	2.5201	2.1910	3.1888	2.9051	2.2926	3.8842	3.1506	2.8786	5.0610	4.8174	4.5791	4.3362
C4	1.0962	1.0975	1.0957		2.1569	2.1672	1.5322	2.7726	2.5894	2.8399	4.1361	3.5143	3.1394	4.7563	4.1736	4.2679	3.9223
H5	2.4689	2.5399	3.0825	2.1569		1.7597	1.1000	2.5043	2.1585	3.8522	4.3198	3.7791	3.4891	3.6908	2.4509	3.0216	2.6720
H6	2.5257	3.0857	2.5201	2.1672	1.7597		1.1012	3.0572	2.1633	3.1643	3.7822	2.5872	2.7818	3.7961	3.1443	2.6084	2.7886
C7	2.1800	2.1809	2.1910	1.5322	1.1000	1.1012		2.1495	1.5429	2.8371	3.5105	2.8127	2.5570	3.4934	2.7687	2.7994	2.5296
H8	3.7610	2.5669	3.1888	2.7726	2.5043	3.0572	2.1495		1.1029	2.4972	2.5085	3.0714	2.1502	2.5027	2.4992	3.0721	2.1501
C9	3.5325	2.8332	2.9051	2.5894	2.1585	2.1633	1.5429	1.1029		2.1961	2.1824	2.1796	1.5363	2.1874	2.1883	2.1809	1.5365
H10	3.8565	3.0955	2.2926	2.8399	3.8522	3.1643	2.8371	2.4972	2.1961		1.7690	1.7739	1.0954	3.7629	4.3492	3.8187	3.4917
H11	5.1780	4.3202	3.8842	4.1361	4.3198	3.7822	3.5105	2.5085	2.1824	1.7690		1.7725	1.0967	2.5266	3.7539	3.1067	2.7436
H12	4.3587	4.1344	3.1506	3.5143	3.7791	2.5872	2.8127	3.0714	2.1796	1.7739	1.7725		1.0984	3.1480	3.8165	2.6280	2.8049
C13	4.1440	3.4916	2.8786	3.1394	3.4891	2.7818	2.5570	2.1502	1.5363	1.0954	1.0967	1.0984		2.7628	3.4881	2.7950	2.5242
H14	5.6326	4.9108	5.0610	4.7563	3.6908	3.7961	3.4934	2.5027	2.1874	3.7629	2.5266	3.1480	2.7628		1.7740	1.7725	1.0966
H15	4.8082	4.3540	4.8174	4.1736	2.4509	3.1443	2.7687	2.4992	2.1883	4.3492	3.7539	3.8165	3.4881	1.7740		1.7736	1.0967
H16	4.9281	4.7898	4.5791	4.2679	3.0216	2.6084	2.7994	3.0721	2.1809	3.8187	3.1067	2.6280	2.7950	1.7725	1.7736		1.0982
C17	4.7014	4.2078	4.3362	3.9223	2.6720	2.7886	2.5296	2.1501	1.5365	3.4917	2.7436	2.8049	2.5242	1.0966	1.0967	1.0982

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	107.643	H1	C4	H3	107.397
H1	C4	C7	110.990	H2	C4	H3	107.740
H2	C4	C7	110.981	H3	C4	C7	111.896
C4	C7	H5	108.945	C4	C7	H6	109.684
C4	C7	C9	114.713	H5	C7	H6	106.150
H5	C7	C9	108.351	H6	C7	C9	108.647
C7	C9	H8	107.502	C7	C9	C13	112.279
C7	C9	C17	110.459	H8	C9	C13	107.996
H8	C9	C17	107.969	C9	C13	H10	112.040
C9	C13	H11	110.866	C9	C13	H12	110.539
C9	C17	H14	111.247	C9	C17	H15	111.314
C9	C17	H16	110.635	H10	C13	H11	107.604
H10	C13	H12	107.918	H11	C13	H12	107.704
C13	C9	C17	110.464	H14	C17	H15	107.963
H14	C17	H16	107.724	H15	C17	H16	107.806

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	H	0.156
2	H	0.155
3	H	0.159
4	C	-0.482
5	H	0.149
6	H	0.146
7	C	-0.281
8	H	0.148
9	C	-0.136
10	H	0.157
11	H	0.154
12	H	0.151
13	C	-0.468
14	H	0.153
15	H	0.153
16	H	0.152
17	C	-0.467

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

	x	y	z	Total
	-0.026	-0.018	-0.041	0.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.940	0.168	-0.141
y	0.168	-34.817	0.047
z	-0.141	0.047	-34.497

Traceless
	x	y	z
x	-0.283	0.168	-0.141
y	0.168	-0.098	0.047
z	-0.141	0.047	0.382

Polar
3z²-r²	0.763
x²-y²	-0.123
xy	0.168
xz	-0.141
yz	0.047

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>	158.337
(<r²>)^1/2	12.583

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

using model chemistry: B3PW91/6-31G

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 C5H12 (Butane, 2-methyl-)

using model chemistry: B3PW91/6-31G

States and conformations

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