CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-197.124182
Energy at 298.15K	-197.137202
HF Energy	-196.351361
Nuclear repulsion energy	193.153939

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3026	30.33
2	A	3212	3017	41.97
3	A	3205	3010	40.36
4	A	3204	3009	29.05
5	A	3197	3003	57.28
6	A	3193	2999	3.74
7	A	3149	2958	24.68
8	A	3116	2926	25.10
9	A	3106	2918	30.20
10	A	3103	2914	39.31
11	A	3096	2907	36.62
12	A	3087	2899	7.88
13	A	1561	1466	3.07
14	A	1552	1457	16.05
15	A	1548	1454	5.40
16	A	1546	1452	9.68
17	A	1540	1446	2.93
18	A	1533	1440	0.00
19	A	1524	1432	0.10
20	A	1461	1372	6.81
21	A	1456	1367	4.03
22	A	1443	1356	7.61
23	A	1422	1335	0.68
24	A	1401	1316	0.87
25	A	1355	1273	1.79
26	A	1327	1246	1.62
27	A	1240	1165	0.14
28	A	1231	1156	0.61
29	A	1206	1133	1.70
30	A	1092	1026	0.18
31	A	1059	995	1.76
32	A	1007	946	2.15
33	A	995	934	0.26
34	A	954	896	0.54
35	A	950	893	0.70
36	A	822	772	0.19
37	A	789	741	1.50
38	A	466	438	0.11
39	A	426	400	0.07
40	A	376	353	0.04
41	A	284	267	0.01
42	A	266	250	0.01
43	A	234	220	0.00
44	A	221	208	0.03
45	A	98	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36136.2 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 33939.1 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=FULL/6-31+G**

A	B	C
0.24635	0.11302	0.08635

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.916	-0.616	0.282
H2	-2.184	0.020	-1.189
H3	-2.168	0.973	0.294
C4	-2.079	-0.036	-0.105
H5	-0.759	-1.726	-0.038
H6	-0.640	-0.683	1.364
C7	-0.750	-0.679	0.275
H8	0.352	-0.007	-1.424
C9	0.479	-0.004	-0.336
H10	-0.217	2.060	-0.184
H11	1.530	1.890	-0.296
H12	0.704	1.491	1.210
C13	0.627	1.445	0.121
H14	2.621	-0.349	-0.467
H15	1.662	-1.827	-0.348
H16	1.904	-0.813	1.076
C17	1.741	-0.795	-0.003

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7613	1.7568	1.0893	2.4468	2.5209	2.1671	3.7367	3.5049	3.8288	5.1367	4.2899	4.1022	5.5933	4.7766	4.8889	4.6689
H2	1.7613		1.7625	1.0905	2.5309	3.0652	2.1654	2.5476	2.7971	3.0066	4.2536	4.0321	3.4135	4.8727	4.3484	4.7472	4.1805
H3	1.7568	1.7625		1.0883	3.0629	2.4943	2.1772	3.2037	2.8912	2.2832	3.8556	3.0585	2.8400	5.0257	4.7871	4.5146	4.3005
C4	1.0893	1.0905	1.0883		2.1460	2.1557	1.5248	2.7666	2.5692	2.8042	4.0957	3.4356	3.0932	4.7242	4.1546	4.2265	3.8961
H5	2.4468	2.5309	3.0629	2.1460		1.7516	1.0930	2.4721	2.1419	3.8269	4.2877	3.7473	3.4640	3.6742	2.4423	3.0274	2.6674
H6	2.5209	3.0652	2.4943	2.1557	1.7516		1.0947	3.0360	2.1458	3.1773	3.7535	2.5600	2.7708	3.7550	3.0886	2.5640	2.7483
C7	2.1671	2.1654	2.1772	1.5248	1.0930	1.0947		2.1339	1.5295	2.8271	3.4821	2.7736	2.5355	3.4669	2.7424	2.7753	2.5088
H8	3.7367	2.5476	3.2037	2.7666	2.4721	3.0360	2.1339		1.0960	2.4769	2.5021	3.0504	2.1383	2.4855	2.4866	3.0507	2.1373
C9	3.5049	2.7971	2.8912	2.5692	2.1419	2.1458	1.5295	1.0960		2.1831	2.1664	2.1614	1.5259	2.1729	2.1727	2.1623	1.5258
H10	3.8288	3.0066	2.2832	2.8042	3.8269	3.1773	2.8271	2.4769	2.1831		1.7594	1.7647	1.0885	3.7332	4.3197	3.7862	3.4666
H11	5.1367	4.2536	3.8556	4.0957	4.2877	3.7535	3.4821	2.5021	2.1664	1.7594		1.7637	1.0901	2.4967	3.7195	3.0540	2.7097
H12	4.2899	4.0321	3.0585	3.4356	3.7473	2.5600	2.7736	3.0504	2.1614	1.7647	1.7637		1.0921	3.1419	3.7877	2.6005	2.7879
C13	4.1022	3.4135	2.8400	3.0932	3.4640	2.7708	2.5355	2.1383	1.5259	1.0885	1.0901	1.0921		2.7454	3.4627	2.7631	2.5045
H14	5.5933	4.8727	5.0257	4.7242	3.6742	3.7550	3.4669	2.4855	2.1729	3.7332	2.4967	3.1419	2.7454		1.7652	1.7633	1.0901
H15	4.7766	4.3484	4.7871	4.1546	2.4423	3.0886	2.7424	2.4866	2.1727	4.3197	3.7195	3.7877	3.4627	1.7652		1.7646	1.0901
H16	4.8889	4.7472	4.5146	4.2265	3.0274	2.5640	2.7753	3.0507	2.1623	3.7862	3.0540	2.6005	2.7631	1.7633	1.7646		1.0916
C17	4.6689	4.1805	4.3005	3.8961	2.6674	2.7483	2.5088	2.1373	1.5258	3.4666	2.7097	2.7879	2.5045	1.0901	1.0901	1.0916

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	107.806	H1	C4	H3	107.558
H1	C4	C7	110.889	H2	C4	H3	107.983
H2	C4	C7	110.678	H3	C4	C7	111.765
C4	C7	H5	109.004	C4	C7	H6	109.666
C4	C7	C9	114.527	H5	C7	H6	106.384
H5	C7	C9	108.369	H6	C7	C9	108.574
C7	C9	H8	107.579	C7	C9	C13	112.160
C7	C9	C17	110.396	H8	C9	C13	108.160
H8	C9	C17	108.092	C9	C13	H10	112.156
C9	C13	H11	110.712	C9	C13	H12	110.199
C9	C17	H14	111.237	C9	C17	H15	111.222
C9	C17	H16	110.308	H10	C13	H11	107.720
H10	C13	H12	108.051	H11	C13	H12	107.851
C13	C9	C17	110.306	H14	C17	H15	108.129
H14	C17	H16	107.848	H15	C17	H16	107.965

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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