CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-197.169780
Energy at 298.15K	-197.182766
HF Energy	-196.396278
Nuclear repulsion energy	193.286753

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3012	29.14
2	A	3168	3003	43.93
3	A	3163	2998	40.14
4	A	3161	2997	28.95
5	A	3154	2990	53.95
6	A	3150	2986	4.97
7	A	3114	2952	21.53
8	A	3079	2919	23.34
9	A	3071	2911	37.26
10	A	3066	2906	35.69
11	A	3064	2904	17.87
12	A	3057	2898	4.78
13	A	1538	1458	2.23
14	A	1529	1449	14.92
15	A	1525	1446	5.12
16	A	1522	1443	8.22
17	A	1516	1437	2.13
18	A	1509	1430	0.05
19	A	1498	1420	0.05
20	A	1441	1366	5.36
21	A	1434	1359	3.68
22	A	1423	1349	6.97
23	A	1406	1333	0.86
24	A	1385	1313	0.79
25	A	1340	1270	1.76
26	A	1316	1247	1.19
27	A	1229	1165	0.11
28	A	1219	1156	0.65
29	A	1194	1132	1.87
30	A	1079	1022	0.27
31	A	1050	995	1.58
32	A	999	947	1.95
33	A	987	935	0.26
34	A	945	896	0.72
35	A	942	893	0.36
36	A	816	774	0.14
37	A	785	744	1.32
38	A	461	437	0.08
39	A	423	401	0.05
40	A	372	353	0.04
41	A	289	274	0.00
42	A	260	247	0.01
43	A	231	219	0.00
44	A	206	195	0.03
45	A	101	95	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35697.3 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 33837.5 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/TZVP

A	B	C
0.24705	0.11358	0.08666

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.905	-0.625	0.291
H2	-2.181	0.020	-1.184
H3	-2.153	0.967	0.306
C4	-2.070	-0.042	-0.100
H5	-0.747	-1.734	-0.060
H6	-0.626	-0.702	1.357
C7	-0.740	-0.690	0.267
H8	0.358	-0.007	-1.431
C9	0.480	-0.004	-0.342
H10	-0.256	2.043	-0.180
H11	1.498	1.907	-0.298
H12	0.681	1.486	1.212
C13	0.604	1.443	0.122
H14	2.626	-0.317	-0.451
H15	1.685	-1.810	-0.350
H16	1.898	-0.799	1.084
C17	1.747	-0.779	0.002

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7653	1.7606	1.0909	2.4511	2.5167	2.1663	3.7405	3.4988	3.7892	5.1130	4.2616	4.0762	5.5890	4.7835	4.8713	4.6633
H2	1.7653		1.7658	1.0919	2.5295	3.0653	2.1655	2.5511	2.7913	2.9678	4.2289	4.0103	3.3893	4.8746	4.3583	4.7393	4.1806
H3	1.7606	1.7658		1.0903	3.0667	2.4938	2.1783	3.2044	2.8796	2.2348	3.8183	3.0201	2.8034	5.0062	4.7826	4.4876	4.2837
C4	1.0909	1.0919	1.0903		2.1483	2.1544	1.5248	2.7689	2.5614	2.7647	4.0703	3.4089	3.0662	4.7172	4.1582	4.2099	3.8888
H5	2.4511	2.5295	3.0667	2.1483		1.7569	1.0939	2.4668	2.1400	3.8107	4.2842	3.7448	3.4573	3.6798	2.4507	3.0301	2.6716
H6	2.5167	3.0653	2.4938	2.1544	1.7569		1.0955	3.0367	2.1435	3.1674	3.7489	2.5522	2.7635	3.7409	3.0795	2.5410	2.7337
C7	2.1663	2.1655	2.1783	1.5248	1.0939	1.0955		2.1342	1.5261	2.8115	3.4744	2.7650	2.5252	3.4618	2.7413	2.7638	2.5023
H8	3.7405	2.5511	3.2044	2.7689	2.4668	3.0367	2.1342		1.0960	2.4781	2.4991	3.0523	2.1389	2.4903	2.4867	3.0543	2.1401
C9	3.4988	2.7913	2.8796	2.5614	2.1400	2.1435	1.5261	1.0960		2.1806	2.1653	2.1615	1.5244	2.1719	2.1720	2.1632	1.5249
H10	3.7892	2.9678	2.2348	2.7647	3.8107	3.1674	2.8115	2.4781	2.1806		1.7631	1.7682	1.0906	3.7346	4.3178	3.7839	3.4650
H11	5.1130	4.2289	3.8183	4.0703	4.2842	3.7489	3.4744	2.4991	2.1653	1.7631		1.7677	1.0916	2.4981	3.7222	3.0649	2.7137
H12	4.2616	4.0103	3.0201	3.4089	3.7448	2.5522	2.7650	3.0523	2.1615	1.7682	1.7677		1.0934	3.1304	3.7831	2.5922	2.7800
C13	4.0762	3.3893	2.8034	3.0662	3.4573	2.7635	2.5252	2.1389	1.5244	1.0906	1.0916	1.0934		2.7419	3.4610	2.7626	2.5020
H14	5.5890	4.8746	5.0062	4.7172	3.6798	3.7409	3.4618	2.4903	2.1719	3.7346	2.4981	3.1304	2.7419		1.7682	1.7667	1.0917
H15	4.7835	4.3583	4.7826	4.1582	2.4507	3.0795	2.7413	2.4867	2.1720	4.3178	3.7222	3.7831	3.4610	1.7682		1.7678	1.0917
H16	4.8713	4.7393	4.4876	4.2099	3.0301	2.5410	2.7638	3.0543	2.1632	3.7839	3.0649	2.5922	2.7626	1.7667	1.7678		1.0931
C17	4.6633	4.1806	4.2837	3.8888	2.6716	2.7337	2.5023	2.1401	1.5249	3.4650	2.7137	2.7800	2.5020	1.0917	1.0917	1.0931

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	107.940	H1	C4	H3	107.643
H1	C4	C7	110.731	H2	C4	H3	108.032
H2	C4	C7	110.613	H3	C4	C7	111.735
C4	C7	H5	109.140	C4	C7	H6	109.523
C4	C7	C9	114.186	H5	C7	H6	106.738
H5	C7	C9	108.401	H6	C7	C9	108.587
C7	C9	H8	107.836	C7	C9	C13	111.748
C7	C9	C17	110.202	H8	C9	C13	108.306
H8	C9	C17	108.367	C9	C13	H10	111.930
C9	C13	H11	110.638	C9	C13	H12	110.231
C9	C17	H14	111.128	C9	C17	H15	111.131
C9	C17	H16	110.349	H10	C13	H11	107.790
H10	C13	H12	108.116	H11	C13	H12	108.003
C13	C9	C17	110.270	H14	C17	H15	108.159
H14	C17	H16	107.927	H15	C17	H16	108.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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