CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-196.716614
Energy at 298.15K	-196.729617
HF Energy	-196.249862
Nuclear repulsion energy	190.621941

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3014	36.49
2	A	3140	3005	57.23
3	A	3134	2999	68.36
4	A	3133	2998	28.88
5	A	3129	2994	47.24
6	A	3124	2989	3.26
7	A	3076	2943	26.63
8	A	3056	2924	21.06
9	A	3047	2916	25.48
10	A	3044	2912	32.19
11	A	3031	2900	36.65
12	A	3017	2886	12.17
13	A	1586	1517	2.70
14	A	1579	1511	12.08
15	A	1575	1507	3.71
16	A	1572	1505	9.47
17	A	1569	1502	1.88
18	A	1564	1496	0.25
19	A	1557	1490	0.29
20	A	1489	1425	2.50
21	A	1482	1418	7.56
22	A	1468	1405	4.65
23	A	1434	1372	1.20
24	A	1421	1359	2.29
25	A	1386	1326	2.50
26	A	1349	1291	0.69
27	A	1267	1213	0.08
28	A	1243	1190	1.63
29	A	1213	1161	2.18
30	A	1076	1029	0.27
31	A	1068	1022	2.43
32	A	1027	983	4.66
33	A	1004	960	0.07
34	A	968	926	1.13
35	A	938	898	0.44
36	A	827	791	1.12
37	A	781	747	1.44
38	A	470	449	0.22
39	A	427	409	0.17
40	A	377	360	0.00
41	A	276	264	0.01
42	A	260	249	0.01
43	A	229	219	0.01
44	A	219	209	0.03
45	A	95	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35937.0 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 34384.5 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 MP2/6-31G

A	B	C
0.23937	0.10976	0.08384

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.955	-0.613	0.292
H2	-2.215	-0.004	-1.207
H3	-2.198	0.992	0.267
C4	-2.112	-0.035	-0.112
H5	-0.770	-1.740	-0.017
H6	-0.659	-0.670	1.387
C7	-0.765	-0.680	0.288
H8	0.352	-0.006	-1.432
C9	0.486	-0.003	-0.334
H10	-0.211	2.084	-0.175
H11	1.552	1.911	-0.316
H12	0.741	1.515	1.220
C13	0.647	1.467	0.124
H14	2.648	-0.367	-0.481
H15	1.670	-1.853	-0.364
H16	1.932	-0.842	1.080
C17	1.762	-0.817	-0.008

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7792	1.7750	1.0993	2.4779	2.5455	2.1918	3.7786	3.5509	3.8764	5.2022	4.3657	4.1636	5.6615	4.8334	4.9555	4.7316
H2	1.7792		1.7795	1.1004	2.5530	3.0979	2.1901	2.5770	2.8390	3.0729	4.3193	4.1160	3.4827	4.9302	4.3845	4.8093	4.2332
H3	1.7750	1.7795		1.0983	3.0955	2.5269	2.2021	3.2225	2.9249	2.3102	3.9050	3.1338	2.8880	5.0878	4.8427	4.5906	4.3621
C4	1.0993	1.1004	1.0983		2.1715	2.1825	1.5463	2.7953	2.6078	2.8479	4.1542	3.5101	3.1505	4.7854	4.2036	4.2921	3.9536
H5	2.4779	2.5530	3.0955	2.1715		1.7690	1.1032	2.5035	2.1674	3.8684	4.3380	3.7967	3.5095	3.7125	2.4675	3.0516	2.6958
H6	2.5455	3.0979	2.5269	2.1825	1.7690		1.1043	3.0672	2.1721	3.1981	3.8018	2.6008	2.8052	3.8094	3.1445	2.6138	2.7976
C7	2.1918	2.1901	2.2021	1.5463	1.1032	1.1043		2.1583	1.5525	2.8570	3.5283	2.8208	2.5751	3.5118	2.7800	2.8149	2.5478
H8	3.7786	2.5770	3.2225	2.7953	2.5035	3.0672	2.1583		1.1058	2.5031	2.5223	3.0820	2.1626	2.5109	2.5075	3.0827	2.1619
C9	3.5509	2.8390	2.9249	2.6078	2.1674	2.1721	1.5525	1.1058		2.2062	2.1912	2.1876	1.5481	2.1969	2.1966	2.1893	1.5483
H10	3.8764	3.0729	2.3102	2.8479	3.8684	3.1981	2.8570	2.5031	2.2062		1.7771	1.7826	1.0984	3.7783	4.3676	3.8377	3.5124
H11	5.2022	4.3193	3.9050	4.1542	4.3380	3.8018	3.5283	2.5223	2.1912	1.7771		1.7818	1.1000	2.5339	3.7667	3.1104	2.7536
H12	4.3657	4.1160	3.1338	3.5101	3.7967	2.6008	2.8208	3.0820	2.1876	1.7826	1.7818		1.1016	3.1736	3.8364	2.6442	2.8262
C13	4.1636	3.4827	2.8880	3.1505	3.5095	2.8052	2.5751	2.1626	1.5481	1.0984	1.1000	1.1016		2.7808	3.5083	2.8099	2.5449
H14	5.6615	4.9302	5.0878	4.7854	3.7125	3.8094	3.5118	2.5109	2.1969	3.7783	2.5339	3.1736	2.7808		1.7823	1.7819	1.0999
H15	4.8334	4.3845	4.8427	4.2036	2.4675	3.1445	2.7800	2.5075	2.1966	4.3676	3.7667	3.8364	3.5083	1.7823		1.7827	1.0999
H16	4.9555	4.8093	4.5906	4.2921	3.0516	2.6138	2.8149	3.0827	2.1893	3.8377	3.1104	2.6442	2.8099	1.7819	1.7827		1.1012
C17	4.7316	4.2332	4.3621	3.9536	2.6958	2.7976	2.5478	2.1619	1.5483	3.5124	2.7536	2.8262	2.5449	1.0999	1.0999	1.1012

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	107.964	H1	C4	H3	107.741
H1	C4	C7	110.753	H2	C4	H3	108.063
H2	C4	C7	110.550	H3	C4	C7	111.632
C4	C7	H5	108.946	C4	C7	H6	109.725
C4	C7	C9	114.615	H5	C7	H6	106.524
H5	C7	C9	108.211	H6	C7	C9	108.506
C7	C9	H8	107.376	C7	C9	C13	112.304
C7	C9	C17	110.507	H8	C9	C13	107.993
H8	C9	C17	107.928	C9	C13	H10	111.826
C9	C13	H11	110.541	C9	C13	H12	110.164
C9	C17	H14	110.979	C9	C17	H15	110.955
C9	C17	H16	110.304	H10	C13	H11	107.880
H10	C13	H12	108.247	H11	C13	H12	108.062
C13	C9	C17	110.550	H14	C17	H15	108.231
H14	C17	H16	108.101	H15	C17	H16	108.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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