CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-195.715980
Energy at 298.15K	-195.729062
HF Energy	-195.250737
Nuclear repulsion energy	191.021681

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3023	30.90
2	A	3156	3012	43.02
3	A	3149	3006	54.28
4	A	3147	3003	33.73
5	A	3145	3002	23.74
6	A	3140	2997	1.69
7	A	3107	2966	14.89
8	A	3082	2942	15.14
9	A	3074	2934	20.81
10	A	3070	2930	30.13
11	A	3069	2929	8.25
12	A	3063	2923	7.68
13	A	1614	1541	3.56
14	A	1608	1535	11.99
15	A	1604	1531	1.71
16	A	1602	1529	11.19
17	A	1596	1523	2.72
18	A	1592	1519	0.02
19	A	1581	1509	0.10
20	A	1499	1431	2.77
21	A	1489	1422	9.52
22	A	1477	1410	5.00
23	A	1434	1369	1.81
24	A	1426	1362	0.93
25	A	1391	1328	1.39
26	A	1365	1303	0.64
27	A	1266	1209	0.12
28	A	1240	1184	2.47
29	A	1209	1154	2.28
30	A	1072	1023	2.91
31	A	1054	1006	3.78
32	A	1028	982	3.72
33	A	1003	957	0.40
34	A	975	930	1.43
35	A	919	877	0.42
36	A	832	794	1.87
37	A	772	737	1.71
38	A	468	447	0.31
39	A	426	406	0.30
40	A	377	360	0.01
41	A	278	265	0.02
42	A	273	261	0.01
43	A	243	232	0.04
44	A	229	218	0.02
45	A	102	98	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36205.6 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 34558.2 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 MP2/3-21G

A	B	C
0.24036	0.11013	0.08439

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.950	-0.583	0.319
H2	-2.211	-0.061	-1.211
H3	-2.173	1.007	0.209
C4	-2.109	-0.035	-0.120
H5	-0.768	-1.736	0.028
H6	-0.651	-0.621	1.397
C7	-0.761	-0.673	0.305
H8	0.336	-0.010	-1.435
C9	0.480	-0.004	-0.345
H10	-0.215	2.074	-0.142
H11	1.543	1.907	-0.332
H12	0.774	1.485	1.216
C13	0.651	1.461	0.126
H14	2.637	-0.368	-0.485
H15	1.660	-1.852	-0.363
H16	1.915	-0.832	1.074
C17	1.757	-0.818	-0.012

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7772	1.7735	1.0958	2.4848	2.5394	2.1908	3.7689	3.5410	3.8417	5.1778	4.3532	4.1462	5.6494	4.8305	4.9293	4.7244
H2	1.7772		1.7771	1.0962	2.5338	3.0899	2.1849	2.5577	2.8274	3.1127	4.3287	4.1462	3.5073	4.9122	4.3491	4.7785	4.2136
H3	1.7735	1.7771		1.0942	3.0874	2.5257	2.1967	3.1672	2.8926	2.2578	3.8613	3.1508	2.8623	5.0514	4.8166	4.5651	4.3387
C4	1.0958	1.0962	1.0942		2.1712	2.1839	1.5505	2.7765	2.5986	2.8350	4.1412	3.5220	3.1495	4.7723	4.1918	4.2719	3.9458
H5	2.4848	2.5338	3.0874	2.1712		1.7701	1.0987	2.5179	2.1667	3.8543	4.3291	3.7639	3.5001	3.7059	2.4628	3.0183	2.6872
H6	2.5394	3.0899	2.5257	2.1839	1.7701		1.0991	3.0609	2.1663	3.1345	3.7674	2.5492	2.7658	3.7980	3.1559	2.5949	2.7971
C7	2.1908	2.1849	2.1967	1.5505	1.0987	1.0991		2.1612	1.5519	2.8367	3.5170	2.8007	2.5659	3.5027	2.7752	2.7887	2.5421
H8	3.7689	2.5577	3.1672	2.7765	2.5179	3.0609	2.1612		1.0997	2.5134	2.5188	3.0746	2.1678	2.5152	2.5094	3.0756	2.1671
C9	3.5410	2.8274	2.8926	2.5986	2.1667	2.1663	1.5519	1.0997		2.2012	2.1871	2.1775	1.5492	2.1929	2.1928	2.1805	1.5503
H10	3.8417	3.1127	2.2578	2.8350	3.8543	3.1345	2.8367	2.5134	2.2012		1.7756	1.7804	1.0947	3.7710	4.3569	3.8024	3.5029
H11	5.1778	4.3287	3.8613	4.1412	4.3291	3.7674	3.5170	2.5188	2.1871	1.7756		1.7794	1.0964	2.5295	3.7608	3.1005	2.7518
H12	4.3532	4.1462	3.1508	3.5220	3.7639	2.5492	2.8007	3.0746	2.1775	1.7804	1.7794		1.0973	3.1313	3.7971	2.5865	2.7891
C13	4.1462	3.5073	2.8623	3.1495	3.5001	2.7658	2.5659	2.1678	1.5492	1.0947	1.0964	1.0973		2.7688	3.4981	2.7842	2.5370
H14	5.6494	4.9122	5.0514	4.7723	3.7059	3.7980	3.5027	2.5152	2.1929	3.7710	2.5295	3.1313	2.7688		1.7807	1.7798	1.0963
H15	4.8305	4.3491	4.8166	4.1918	2.4628	3.1559	2.7752	2.5094	2.1928	4.3569	3.7608	3.7971	3.4981	1.7807		1.7805	1.0963
H16	4.9293	4.7785	4.5651	4.2719	3.0183	2.5949	2.7887	3.0756	2.1805	3.8024	3.1005	2.5865	2.7842	1.7798	1.7805		1.0970
C17	4.7244	4.2136	4.3387	3.9458	2.6872	2.7971	2.5421	2.1671	1.5503	3.5029	2.7518	2.7891	2.5370	1.0963	1.0963	1.0970

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	108.340	H1	C4	H3	108.150
H1	C4	C7	110.581	H2	C4	H3	108.445
H2	C4	C7	110.093	H3	C4	C7	111.146
C4	C7	H5	108.882	C4	C7	H6	109.851
C4	C7	C9	113.774	H5	C7	H6	107.293
H5	C7	C9	108.443	H6	C7	C9	108.392
C7	C9	H8	107.973	C7	C9	C13	111.667
C7	C9	C17	110.057	H8	C9	C13	108.660
H8	C9	C17	108.528	C9	C13	H10	111.569
C9	C13	H11	110.345	C9	C13	H12	109.543
C9	C17	H14	110.730	C9	C17	H15	110.722
C9	C17	H16	109.716	H10	C13	H11	108.263
H10	C13	H12	108.633	H11	C13	H12	108.413
C13	C9	C17	109.874	H14	C17	H15	108.604
H14	C17	H16	108.474	H15	C17	H16	108.533

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	H	0.181	0.083
2	H	0.178	0.069
3	H	0.182	0.081
4	C	-0.534	-0.298
5	H	0.180	0.020
6	H	0.176	0.023
7	C	-0.344	-0.018
8	H	0.182	-0.011
9	C	-0.251	0.312
10	H	0.182	0.098
11	H	0.178	0.102
12	H	0.174	0.111
13	C	-0.509	-0.425
14	H	0.177	0.137
15	H	0.177	0.116
16	H	0.175	0.125
17	C	-0.503	-0.526

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

	x	y	z	Total
	-0.021	-0.008	-0.032	0.039
CHELPG
AIM
ESP	-0.020	0.020	-0.018	0.033

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.243	0.175	-0.129
y	0.175	-36.078	0.061
z	-0.129	0.061	-35.698

Traceless
	x	y	z
x	-0.355	0.175	-0.129
y	0.175	-0.107	0.061
z	-0.129	0.061	0.463

Polar
3z²-r²	0.925
x²-y²	-0.165
xy	0.175
xz	-0.129
yz	0.061

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

	x	y	z
x	8.086	0.059	-0.036
y	0.059	7.356	0.005
z	-0.036	0.005	6.856

<r²> (average value of r²) Å²

<r²>	159.738
(<r²>)^1/2	12.639

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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