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	-196.993365
Energy at 298.15K	-197.006409
HF Energy	-196.331046
Nuclear repulsion energy	192.694929

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	3203	3020	27.37
2	A	3193	3011	38.60
3	A	3187	3005	37.95
4	A	3185	3003	26.62
5	A	3180	2999	46.33
6	A	3176	2995	2.96
7	A	3130	2952	22.72
8	A	3104	2927	18.82
9	A	3095	2919	20.45
10	A	3091	2915	26.56
11	A	3082	2906	29.48
12	A	3072	2897	8.04
13	A	1580	1490	3.31
14	A	1571	1482	13.04
15	A	1567	1478	2.92
16	A	1565	1475	10.41
17	A	1560	1471	1.71
18	A	1553	1464	0.13
19	A	1545	1457	0.18
20	A	1476	1392	5.46
21	A	1471	1387	4.08
22	A	1459	1376	7.17
23	A	1436	1354	0.67
24	A	1417	1337	0.91
25	A	1368	1290	1.74
26	A	1341	1264	1.17
27	A	1251	1180	0.19
28	A	1241	1170	1.01
29	A	1214	1145	2.12
30	A	1098	1035	0.05
31	A	1066	1005	2.59
32	A	1014	957	4.29
33	A	1001	944	0.45
34	A	958	903	0.32
35	A	957	903	1.53
36	A	827	780	0.36
37	A	793	748	2.41
38	A	469	442	0.23
39	A	430	405	0.20
40	A	380	358	0.00
41	A	288	272	0.00
42	A	270	255	0.01
43	A	238	225	0.01
44	A	226	214	0.03
45	A	100	94	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36213.3 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 34149.1 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
0.24520	0.11258	0.08601

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	-2.916	-0.607	0.306
H2	-2.196	-0.006	-1.194
H3	-2.158	0.986	0.270
C4	-2.078	-0.037	-0.106
H5	-0.756	-1.732	-0.034
H6	-0.638	-0.680	1.370
C7	-0.748	-0.680	0.277
H8	0.352	-0.005	-1.430
C9	0.479	-0.003	-0.337
H10	-0.237	2.054	-0.165
H11	1.517	1.902	-0.315
H12	0.723	1.490	1.213
C13	0.624	1.445	0.123
H14	2.625	-0.339	-0.462
H15	1.667	-1.826	-0.359
H16	1.901	-0.821	1.080
C17	1.742	-0.794	-0.004

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7688	1.7647	1.0940	2.4592	2.5150	2.1697	3.7488	3.5082	3.8051	5.1319	4.2972	4.0961	5.6008	4.7891	4.8841	4.6718
H2	1.7688		1.7688	1.0948	2.5296	3.0741	2.1706	2.5585	2.8088	3.0227	4.2660	4.0683	3.4335	4.8874	4.3512	4.7562	4.1882
H3	1.7647	1.7688		1.0930	3.0736	2.5086	2.1823	3.1893	2.8816	2.2404	3.8327	3.0732	2.8236	5.0171	4.7894	4.5166	4.2954
C4	1.0940	1.0948	1.0930		2.1508	2.1591	1.5256	2.7672	2.5679	2.7864	4.0902	3.4521	3.0902	4.7262	4.1582	4.2255	3.8951
H5	2.4592	2.5296	3.0736	2.1508		1.7580	1.0975	2.4817	2.1465	3.8236	4.2959	3.7583	3.4674	3.6821	2.4467	3.0222	2.6683
H6	2.5150	3.0741	2.5086	2.1591	1.7580		1.0986	3.0450	2.1496	3.1606	3.7619	2.5665	2.7684	3.7583	3.1016	2.5603	2.7503
C7	2.1697	2.1706	2.1823	1.5256	1.0975	1.0986		2.1390	1.5297	2.8154	3.4850	2.7835	2.5336	3.4699	2.7481	2.7721	2.5079
H8	3.7488	2.5585	3.1893	2.7672	2.4817	3.0450	2.1390		1.0998	2.4869	2.4975	3.0590	2.1413	2.4930	2.4886	3.0603	2.1418
C9	3.5082	2.8088	2.8816	2.5679	2.1465	2.1496	1.5297	1.0998		2.1850	2.1698	2.1663	1.5262	2.1756	2.1761	2.1679	1.5264
H10	3.8051	3.0227	2.2404	2.7864	3.8236	3.1606	2.8154	2.4869	2.1850		1.7674	1.7718	1.0933	3.7424	4.3266	3.7929	3.4714
H11	5.1319	4.2660	3.8327	4.0902	4.2959	3.7619	3.4850	2.4975	2.1698	1.7674		1.7709	1.0946	2.5040	3.7317	3.0834	2.7230
H12	4.2972	4.0683	3.0732	3.4521	3.7583	2.5665	2.7835	3.0590	2.1663	1.7718	1.7709		1.0961	3.1256	3.7897	2.5971	2.7809
C13	4.0961	3.4335	2.8236	3.0902	3.4674	2.7684	2.5336	2.1413	1.5262	1.0933	1.0946	1.0961		2.7436	3.4671	2.7714	2.5052
H14	5.6008	4.8874	5.0171	4.7262	3.6821	3.7583	3.4699	2.4930	2.1756	3.7424	2.5040	3.1256	2.7436		1.7725	1.7708	1.0947
H15	4.7891	4.3512	4.7894	4.1582	2.4467	3.1016	2.7481	2.4886	2.1761	4.3266	3.7317	3.7897	3.4671	1.7725		1.7716	1.0947
H16	4.8841	4.7562	4.5166	4.2255	3.0222	2.5603	2.7721	3.0603	2.1679	3.7929	3.0834	2.5971	2.7714	1.7708	1.7716		1.0958
C17	4.6718	4.1882	4.2954	3.8951	2.6683	2.7503	2.5079	2.1418	1.5264	3.4714	2.7230	2.7809	2.5052	1.0947	1.0947	1.0958

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	107.822	H1	C4	H3	107.584
H1	C4	C7	110.759	H2	C4	H3	107.892
H2	C4	C7	110.787	H3	C4	C7	111.833
C4	C7	H5	109.064	C4	C7	H6	109.647
C4	C7	C9	114.374	H5	C7	H6	106.360
H5	C7	C9	108.454	H6	C7	C9	108.633
C7	C9	H8	107.746	C7	C9	C13	112.007
C7	C9	C17	110.290	H8	C9	C13	108.165
H8	C9	C17	108.189	C9	C13	H10	111.993
C9	C13	H11	110.689	C9	C13	H12	110.329
C9	C17	H14	111.132	C9	C17	H15	111.176
C9	C17	H16	110.454	H10	C13	H11	107.759
H10	C13	H12	108.053	H11	C13	H12	107.872
C13	C9	C17	110.309	H14	C17	H15	108.112
H14	C17	H16	107.884	H15	C17	H16	107.952

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-)