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	-197.091189
Energy at 298.15K	-197.104237
HF Energy	-196.350096
Nuclear repulsion energy	193.058326

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	3230	3025	28.16
2	A	3221	3016	42.10
3	A	3215	3011	38.28
4	A	3213	3009	26.79
5	A	3208	3005	49.55
6	A	3204	3001	3.05
7	A	3158	2958	23.22
8	A	3126	2928	20.16
9	A	3117	2920	22.07
10	A	3114	2916	29.24
11	A	3106	2909	31.48
12	A	3098	2902	7.00
13	A	1575	1475	2.57
14	A	1566	1467	8.49
15	A	1563	1464	3.01
16	A	1560	1461	8.40
17	A	1554	1456	1.40
18	A	1547	1449	0.09
19	A	1538	1441	0.07
20	A	1470	1376	4.11
21	A	1464	1371	2.00
22	A	1453	1361	4.81
23	A	1433	1342	0.53
24	A	1413	1323	1.18
25	A	1365	1278	2.76
26	A	1338	1253	1.51
27	A	1248	1169	0.15
28	A	1239	1160	0.81
29	A	1213	1136	1.89
30	A	1097	1027	0.05
31	A	1063	996	1.95
32	A	1011	947	2.83
33	A	999	935	0.37
34	A	957	896	0.42
35	A	954	893	0.91
36	A	825	772	0.21
37	A	791	741	1.83
38	A	466	437	0.16
39	A	427	400	0.12
40	A	377	353	0.01
41	A	288	270	0.00
42	A	269	252	0.01
43	A	237	222	0.01
44	A	226	212	0.04
45	A	99	93	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36317.5 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 34011.4 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
0.24607	0.11293	0.08624

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	-2.917	-0.618	0.283
H2	-2.187	0.025	-1.187
H3	-2.167	0.972	0.299
C4	-2.080	-0.036	-0.103
H5	-0.760	-1.728	-0.046
H6	-0.640	-0.694	1.361
C7	-0.750	-0.682	0.272
H8	0.357	-0.006	-1.425
C9	0.481	-0.003	-0.336
H10	-0.223	2.058	-0.184
H11	1.526	1.896	-0.296
H12	0.700	1.493	1.210
C13	0.624	1.446	0.122
H14	2.624	-0.346	-0.464
H15	1.667	-1.825	-0.349
H16	1.905	-0.813	1.078
C17	1.743	-0.794	-0.002

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7617	1.7573	1.0896	2.4480	2.5202	2.1679	3.7422	3.5074	3.8256	5.1367	4.2894	4.1017	5.5968	4.7818	4.8904	4.6720
H2	1.7617		1.7620	1.0907	2.5319	3.0661	2.1664	2.5553	2.8008	2.9999	4.2523	4.0299	3.4114	4.8791	4.3566	4.7514	4.1863
H3	1.7573	1.7620		1.0887	3.0641	2.4967	2.1781	3.2089	2.8924	2.2793	3.8531	3.0537	2.8372	5.0269	4.7898	4.5138	4.3013
C4	1.0896	1.0907	1.0887		2.1466	2.1561	1.5253	2.7720	2.5714	2.8003	4.0951	3.4341	3.0920	4.7274	4.1592	4.2279	3.8989
H5	2.4480	2.5319	3.0641	2.1466		1.7506	1.0935	2.4723	2.1441	3.8265	4.2914	3.7533	3.4668	3.6786	2.4475	3.0330	2.6722
H6	2.5202	3.0661	2.4967	2.1561	1.7506		1.0948	3.0375	2.1473	3.1833	3.7602	2.5695	2.7772	3.7551	3.0862	2.5632	2.7473
C7	2.1679	2.1664	2.1781	1.5253	1.0935	1.0948		2.1352	1.5308	2.8272	3.4847	2.7775	2.5375	3.4688	2.7445	2.7772	2.5106
H8	3.7422	2.5553	3.2089	2.7720	2.4723	3.0375	2.1352		1.0962	2.4766	2.5013	3.0508	2.1379	2.4857	2.4868	3.0514	2.1375
C9	3.5074	2.8008	2.8924	2.5714	2.1441	2.1473	1.5308	1.0962		2.1834	2.1678	2.1627	1.5266	2.1737	2.1737	2.1636	1.5266
H10	3.8256	2.9999	2.2793	2.8003	3.8265	3.1833	2.8272	2.4766	2.1834		1.7596	1.7648	1.0888	3.7359	4.3214	3.7900	3.4688
H11	5.1367	4.2523	3.8531	4.0951	4.2914	3.7602	3.4847	2.5013	2.1678	1.7596		1.7636	1.0903	2.5013	3.7234	3.0608	2.7142
H12	4.2894	4.0299	3.0537	3.4341	3.7533	2.5695	2.7775	3.0508	2.1627	1.7648	1.7636		1.0920	3.1435	3.7913	2.6058	2.7908
C13	4.1017	3.4114	2.8372	3.0920	3.4668	2.7772	2.5375	2.1379	1.5266	1.0888	1.0903	1.0920		2.7477	3.4651	2.7675	2.5070
H14	5.5968	4.8791	5.0269	4.7274	3.6786	3.7551	3.4688	2.4857	2.1737	3.7359	2.5013	3.1435	2.7477		1.7652	1.7637	1.0903
H15	4.7818	4.3566	4.7898	4.1592	2.4475	3.0862	2.7445	2.4868	2.1737	4.3214	3.7234	3.7913	3.4651	1.7652		1.7644	1.0903
H16	4.8904	4.7514	4.5138	4.2279	3.0330	2.5632	2.7772	3.0514	2.1636	3.7900	3.0608	2.6058	2.7675	1.7637	1.7644		1.0916
C17	4.6720	4.1863	4.3013	3.8989	2.6722	2.7473	2.5106	2.1375	1.5266	3.4688	2.7142	2.7908	2.5070	1.0903	1.0903	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	107.811	H1	C4	H3	107.556
H1	C4	C7	110.903	H2	C4	H3	107.900
H2	C4	C7	110.718	H3	C4	C7	111.787
C4	C7	H5	108.995	C4	C7	H6	109.661
C4	C7	C9	114.577	H5	C7	H6	106.257
H5	C7	C9	108.424	H6	C7	C9	108.595
C7	C9	H8	107.586	C7	C9	C13	112.183
C7	C9	C17	110.403	H8	C9	C13	108.076
H8	C9	C17	108.046	C9	C13	H10	112.109
C9	C13	H11	110.762	C9	C13	H12	110.253
C9	C17	H14	111.237	C9	C17	H15	111.234
C9	C17	H16	110.348	H10	C13	H11	107.696
H10	C13	H12	108.044	H11	C13	H12	107.824
C13	C9	C17	110.390	H14	C17	H15	108.095
H14	C17	H16	107.866	H15	C17	H16	107.927

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-)