CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-196.638608
Energy at 298.15K	-196.651557
Nuclear repulsion energy	191.791411

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3006	30.74
2	A	3127	3000	55.30
3	A	3121	2994	89.14
4	A	3120	2993	7.28
5	A	3118	2991	12.56
6	A	3112	2985	3.40
7	A	3077	2952	12.44
8	A	3051	2928	15.24
9	A	3048	2924	29.94
10	A	3043	2919	35.19
11	A	3041	2917	9.36
12	A	3035	2912	4.91
13	A	1572	1508	8.70
14	A	1566	1502	13.43
15	A	1562	1498	6.75
16	A	1560	1496	14.15
17	A	1552	1489	4.86
18	A	1547	1484	0.12
19	A	1535	1472	0.22
20	A	1461	1402	5.28
21	A	1451	1392	18.08
22	A	1439	1381	9.68
23	A	1399	1342	2.38
24	A	1391	1335	1.01
25	A	1355	1300	0.84
26	A	1331	1277	0.66
27	A	1230	1180	0.46
28	A	1218	1168	3.07
29	A	1188	1139	3.71
30	A	1054	1011	5.29
31	A	1046	1003	0.70
32	A	1020	979	11.00
33	A	990	949	0.13
34	A	960	921	2.75
35	A	923	885	0.65
36	A	818	785	1.99
37	A	776	745	3.49
38	A	462	443	0.46
39	A	419	402	0.50
40	A	371	356	0.06
41	A	273	262	0.03
42	A	262	251	0.01
43	A	234	225	0.05
44	A	217	209	0.04
45	A	97	93	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35650.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34203.0 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 B3PW91/3-21G*

A	B	C
0.24257	0.11128	0.08536

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.940	-0.572	0.330
H2	-2.208	-0.076	-1.211
H3	-2.159	1.014	0.192
C4	-2.096	-0.035	-0.120
H5	-0.765	-1.732	0.038
H6	-0.649	-0.608	1.399
C7	-0.758	-0.666	0.306
H8	0.331	-0.009	-1.436
C9	0.476	-0.004	-0.345
H10	-0.215	2.069	-0.138
H11	1.541	1.900	-0.333
H12	0.778	1.477	1.216
C13	0.651	1.451	0.125
H14	2.628	-0.368	-0.484
H15	1.651	-1.851	-0.363
H16	1.904	-0.831	1.073
C17	1.743	-0.815	-0.013

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7764	1.7725	1.0968	2.4820	2.5284	2.1837	3.7596	3.5277	3.8229	5.1599	4.3362	4.1263	5.6307	4.8153	4.9070	4.7019
H2	1.7764		1.7772	1.0976	2.5271	3.0867	2.1798	2.5502	2.8214	3.1185	4.3278	4.1497	3.5062	4.8995	4.3311	4.7641	4.1948
H3	1.7725	1.7772		1.0958	3.0834	2.5235	2.1900	3.1461	2.8755	2.2364	3.8406	3.1447	2.8448	5.0283	4.7986	4.5483	4.3145
C4	1.0968	1.0976	1.0958		2.1626	2.1749	1.5390	2.7609	2.5818	2.8218	4.1248	3.5113	3.1325	4.7496	4.1703	4.2490	3.9190
H5	2.4820	2.5271	3.0834	2.1626		1.7691	1.0997	2.5194	2.1618	3.8446	4.3186	3.7509	3.4851	3.6943	2.4518	3.0012	2.6716
H6	2.5284	3.0867	2.5235	2.1749	1.7691		1.1002	3.0593	2.1614	3.1168	3.7533	2.5331	2.7479	3.7869	3.1524	2.5829	2.7856
C7	2.1837	2.1798	2.1900	1.5390	1.0997	1.1002		2.1572	1.5441	2.8228	3.5039	2.7892	2.5492	3.4899	2.7666	2.7753	2.5262
H8	3.7596	2.5502	3.1461	2.7609	2.5194	3.0593	2.1572		1.1009	2.5100	2.5145	3.0729	2.1614	2.5127	2.5070	3.0738	2.1610
C9	3.5277	2.8214	2.8755	2.5818	2.1618	2.1614	1.5441	1.1009		2.1950	2.1820	2.1733	1.5394	2.1871	2.1882	2.1757	1.5405
H10	3.8229	3.1185	2.2364	2.8218	3.8446	3.1168	2.8228	2.5100	2.1950		1.7745	1.7799	1.0958	3.7605	4.3464	3.7899	3.4878
H11	5.1599	4.3278	3.8406	4.1248	4.3186	3.7533	3.5039	2.5145	2.1820	1.7745		1.7784	1.0973	2.5201	3.7524	3.0937	2.7413
H12	4.3362	4.1497	3.1447	3.5113	3.7509	2.5331	2.7892	3.0729	2.1733	1.7799	1.7784		1.0984	3.1174	3.7855	2.5722	2.7742
C13	4.1263	3.5062	2.8448	3.1325	3.4851	2.7479	2.5492	2.1614	1.5394	1.0958	1.0973	1.0984		2.7548	3.4838	2.7704	2.5190
H14	5.6307	4.8995	5.0283	4.7496	3.6943	3.7869	3.4899	2.5127	2.1871	3.7605	2.5201	3.1174	2.7548		1.7797	1.7785	1.0971
H15	4.8153	4.3311	4.7986	4.1703	2.4518	3.1524	2.7666	2.5070	2.1882	4.3464	3.7524	3.7855	3.4838	1.7797		1.7796	1.0973
H16	4.9070	4.7641	4.5483	4.2490	3.0012	2.5829	2.7753	3.0738	2.1757	3.7899	3.0937	2.5722	2.7704	1.7785	1.7796		1.0983
C17	4.7019	4.1948	4.3145	3.9190	2.6716	2.7856	2.5262	2.1610	1.5405	3.4878	2.7413	2.7742	2.5190	1.0971	1.0973	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	108.098	H1	C4	H3	107.880
H1	C4	C7	110.765	H2	C4	H3	108.243
H2	C4	C7	110.415	H3	C4	C7	111.326
C4	C7	H5	108.945	C4	C7	H6	109.873
C4	C7	C9	113.732	H5	C7	H6	107.059
H5	C7	C9	108.535	H6	C7	C9	108.477
C7	C9	H8	108.119	C7	C9	C13	111.527
C7	C9	C17	109.967	H8	C9	C13	108.755
H8	C9	C17	108.653	C9	C13	H10	111.700
C9	C13	H11	110.578	C9	C13	H12	109.827
C9	C17	H14	110.915	C9	C17	H15	110.994
C9	C17	H16	109.943	H10	C13	H11	108.026
H10	C13	H12	108.426	H11	C13	H12	108.181
C13	C9	C17	109.751	H14	C17	H15	108.391
H14	C17	H16	108.209	H15	C17	H16	108.300

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	H	0.208
2	H	0.206
3	H	0.210
4	C	-0.620
5	H	0.207
6	H	0.203
7	C	-0.395
8	H	0.210
9	C	-0.283
10	H	0.209
11	H	0.205
12	H	0.202
13	C	-0.589
14	H	0.204
15	H	0.204
16	H	0.203
17	C	-0.585

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

	x	y	z	Total
	-0.017	-0.013	-0.028	0.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.918	0.168	-0.121
y	0.168	-34.796	0.047
z	-0.121	0.047	-34.484

Traceless
	x	y	z
x	-0.278	0.168	-0.121
y	0.168	-0.095	0.047
z	-0.121	0.047	0.374

Polar
3z²-r²	0.747
x²-y²	-0.122
xy	0.168
xz	-0.121
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>	157.763
(<r²>)^1/2	12.560

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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