CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-197.161960
Energy at 298.15K	-197.174982
HF Energy	-196.365206
Nuclear repulsion energy	192.912745

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3009	28.52
2	A	3167	3000	43.79
3	A	3160	2993	46.12
4	A	3159	2992	27.15
5	A	3154	2987	51.12
6	A	3150	2983	3.84
7	A	3111	2946	21.55
8	A	3078	2915	21.29
9	A	3070	2907	30.80
10	A	3065	2903	36.50
11	A	3062	2900	23.71
12	A	3055	2894	5.16
13	A	1559	1477	4.67
14	A	1548	1466	24.42
15	A	1542	1461	7.17
16	A	1540	1459	8.96
17	A	1535	1454	2.56
18	A	1527	1446	0.07
19	A	1518	1438	0.37
20	A	1454	1377	8.96
21	A	1448	1371	8.03
22	A	1438	1362	11.83
23	A	1413	1338	1.18
24	A	1397	1324	0.54
25	A	1350	1278	0.39
26	A	1326	1256	0.92
27	A	1233	1168	0.22
28	A	1225	1160	0.92
29	A	1200	1136	2.06
30	A	1090	1032	0.15
31	A	1055	999	2.83
32	A	1002	949	4.39
33	A	990	938	0.62
34	A	951	900	0.94
35	A	945	895	1.08
36	A	818	775	0.17
37	A	784	742	2.69
38	A	465	440	0.19
39	A	428	405	0.18
40	A	379	359	0.00
41	A	294	279	0.00
42	A	263	249	0.00
43	A	234	221	0.00
44	A	216	204	0.03
45	A	103	98	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35836.3 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 33940.5 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=FULL/6-311G*

A	B	C
0.24594	0.11311	0.08627

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.915	-0.644	0.260
H2	-2.181	0.073	-1.177
H3	-2.173	0.950	0.357
C4	-2.076	-0.040	-0.094
H5	-0.754	-1.738	-0.085
H6	-0.626	-0.734	1.349
C7	-0.744	-0.696	0.258
H8	0.368	-0.007	-1.434
C9	0.483	-0.003	-0.340
H10	-0.237	2.058	-0.212
H11	1.518	1.905	-0.268
H12	0.646	1.498	1.215
C13	0.604	1.448	0.121
H14	2.634	-0.327	-0.457
H15	1.688	-1.817	-0.334
H16	1.911	-0.790	1.089
C17	1.752	-0.780	0.005

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7658	1.7606	1.0929	2.4468	2.5363	2.1722	3.7486	3.5100	3.8339	5.1411	4.2639	4.0965	5.6040	4.7876	4.8992	4.6760
H2	1.7658		1.7671	1.0940	2.5509	3.0738	2.1716	2.5626	2.7933	2.9413	4.2266	3.9676	3.3663	4.8844	4.3878	4.7563	4.1942
H3	1.7606	1.7671		1.0917	3.0715	2.4926	2.1827	3.2525	2.9072	2.3029	3.8641	2.9975	2.8319	5.0402	4.8008	4.4998	4.3039
C4	1.0929	1.0940	1.0917		2.1523	2.1600	1.5266	2.7872	2.5714	2.7926	4.0903	3.3891	3.0729	4.7326	4.1699	4.2262	3.9002
H5	2.4468	2.5509	3.0715	2.1523		1.7550	1.0966	2.4645	2.1460	3.8335	4.2973	3.7576	3.4692	3.6884	2.4561	3.0624	2.6844
H6	2.5363	3.0738	2.4926	2.1600	1.7550		1.0980	3.0430	2.1491	3.2231	3.7656	2.5728	2.7897	3.7491	3.0600	2.5515	2.7320
C7	2.1722	2.1716	2.1827	1.5266	1.0966	1.0980		2.1382	1.5308	2.8402	3.4871	2.7680	2.5362	3.4719	2.7425	2.7834	2.5097
H8	3.7486	2.5626	3.2525	2.7872	2.4645	3.0430	2.1382		1.0994	2.4741	2.5169	3.0584	2.1419	2.4881	2.4962	3.0590	2.1410
C9	3.5100	2.7933	2.9072	2.5714	2.1460	2.1491	1.5308	1.0994		2.1875	2.1719	2.1673	1.5271	2.1780	2.1781	2.1681	1.5272
H10	3.8339	2.9413	2.3029	2.7926	3.8335	3.2231	2.8402	2.4741	2.1875		1.7627	1.7693	1.0919	3.7409	4.3294	3.7978	3.4726
H11	5.1411	4.2266	3.8641	4.0903	4.2973	3.7656	3.4871	2.5169	2.1719	1.7627		1.7680	1.0936	2.5029	3.7269	3.0431	2.7087
H12	4.2639	3.9676	2.9975	3.3891	3.7576	2.5728	2.7680	3.0584	2.1673	1.7693	1.7680		1.0955	3.1748	3.8049	2.6179	2.8060
C13	4.0965	3.3663	2.8319	3.0729	3.4692	2.7897	2.5362	2.1419	1.5271	1.0919	1.0936	1.0955		2.7576	3.4703	2.7664	2.5083
H14	5.6040	4.8844	5.0402	4.7326	3.6884	3.7491	3.4719	2.4881	2.1780	3.7409	2.5029	3.1748	2.7576		1.7689	1.7680	1.0936
H15	4.7876	4.3878	4.8008	4.1699	2.4561	3.0600	2.7425	2.4962	2.1781	4.3294	3.7269	3.8049	3.4703	1.7689		1.7688	1.0937
H16	4.8992	4.7563	4.4998	4.2262	3.0624	2.5515	2.7834	3.0590	2.1681	3.7978	3.0431	2.6179	2.7664	1.7680	1.7688		1.0950
C17	4.6760	4.1942	4.3039	3.9002	2.6844	2.7320	2.5097	2.1410	1.5272	3.4726	2.7087	2.8060	2.5083	1.0936	1.0937	1.0950

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	107.692	H1	C4	H3	107.398
H1	C4	C7	110.959	H2	C4	H3	107.891
H2	C4	C7	110.843	H3	C4	C7	111.876
C4	C7	H5	109.170	C4	C7	H6	109.693
C4	C7	C9	114.500	H5	C7	H6	106.202
H5	C7	C9	108.392	H6	C7	C9	108.552
C7	C9	H8	107.634	C7	C9	C13	112.072
C7	C9	C17	110.310	H8	C9	C13	108.166
H8	C9	C17	108.094	C9	C13	H10	112.211
C9	C13	H11	110.852	C9	C13	H12	110.377
C9	C17	H14	111.339	C9	C17	H15	111.338
C9	C17	H16	110.464	H10	C13	H11	107.525
H10	C13	H12	107.973	H11	C13	H12	107.730
C13	C9	C17	110.419	H14	C17	H15	107.941
H14	C17	H16	107.767	H15	C17	H16	107.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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