CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-197.183681
Energy at 298.15K	-197.196691
HF Energy	-196.351515
Nuclear repulsion energy	192.841607

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	2998	33.62
2	A	3209	2989	55.79
3	A	3202	2983	21.33
4	A	3202	2983	58.59
5	A	3195	2977	62.22
6	A	3191	2972	5.26
7	A	3150	2935	24.84
8	A	3124	2910	22.00
9	A	3117	2903	35.89
10	A	3112	2899	37.09
11	A	3105	2892	36.39
12	A	3093	2882	9.31
13	A	1567	1460	3.16
14	A	1560	1453	14.01
15	A	1556	1450	3.31
16	A	1553	1447	10.65
17	A	1549	1443	1.60
18	A	1542	1437	0.08
19	A	1535	1430	0.26
20	A	1475	1375	6.59
21	A	1471	1370	2.41
22	A	1461	1361	7.05
23	A	1441	1342	0.76
24	A	1415	1318	0.93
25	A	1369	1275	2.19
26	A	1336	1244	1.52
27	A	1248	1163	0.13
28	A	1237	1153	0.74
29	A	1212	1129	1.60
30	A	1094	1019	0.19
31	A	1063	990	1.45
32	A	1012	943	1.64
33	A	999	931	0.17
34	A	956	890	0.31
35	A	955	889	0.63
36	A	824	767	0.19
37	A	790	736	1.19
38	A	468	436	0.08
39	A	426	396	0.05
40	A	376	350	0.04
41	A	279	260	0.01
42	A	264	246	0.01
43	A	231	215	0.00
44	A	217	203	0.02
45	A	94	88	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36244.8 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 33765.6 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 MP3=FULL/6-31+G**

A	B	C
0.24523	0.11248	0.08593

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.914	-0.613	0.294
H2	-2.192	0.002	-1.190
H3	-2.165	0.977	0.278
C4	-2.081	-0.038	-0.106
H5	-0.756	-1.728	-0.034
H6	-0.643	-0.681	1.366
C7	-0.749	-0.681	0.277
H8	0.353	-0.005	-1.422
C9	0.480	-0.003	-0.335
H10	-0.232	2.053	-0.171
H11	1.516	1.900	-0.310
H12	0.716	1.497	1.209
C13	0.624	1.448	0.122
H14	2.623	-0.343	-0.464
H15	1.669	-1.823	-0.356
H16	1.909	-0.820	1.075
C17	1.745	-0.795	-0.004

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7614	1.7576	1.0889	2.4512	2.5121	2.1665	3.7404	3.5059	3.8107	5.1291	4.2975	4.0984	5.5957	4.7852	4.8901	4.6728
H2	1.7614		1.7618	1.0902	2.5281	3.0654	2.1682	2.5558	2.8060	3.0149	4.2576	4.0556	3.4269	4.8820	4.3518	4.7563	4.1889
H3	1.7576	1.7618		1.0885	3.0652	2.4992	2.1798	3.1925	2.8865	2.2574	3.8400	3.0721	2.8325	5.0214	4.7897	4.5230	4.3020
C4	1.0889	1.0902	1.0885		2.1479	2.1552	1.5273	2.7668	2.5713	2.7924	4.0907	3.4509	3.0946	4.7271	4.1605	4.2332	3.9014
H5	2.4512	2.5281	3.0652	2.1479		1.7514	1.0921	2.4747	2.1430	3.8197	4.2894	3.7562	3.4661	3.6774	2.4486	3.0254	2.6698
H6	2.5121	3.0654	2.4992	2.1552	1.7514		1.0937	3.0364	2.1477	3.1629	3.7590	2.5718	2.7717	3.7592	3.1014	2.5721	2.7556
C7	2.1665	2.1682	2.1798	1.5273	1.0921	1.0937		2.1349	1.5312	2.8184	3.4836	2.7851	2.5378	3.4692	2.7486	2.7783	2.5127
H8	3.7404	2.5558	3.1925	2.7668	2.4747	3.0364	2.1349		1.0946	2.4792	2.4938	3.0512	2.1379	2.4870	2.4847	3.0527	2.1388
C9	3.5059	2.8060	2.8865	2.5713	2.1430	2.1477	1.5312	1.0946		2.1828	2.1671	2.1655	1.5285	2.1734	2.1739	2.1668	1.5287
H10	3.8107	3.0149	2.2574	2.7924	3.8197	3.1629	2.8184	2.4792	2.1828		1.7601	1.7640	1.0885	3.7386	4.3217	3.7935	3.4714
H11	5.1291	4.2576	3.8400	4.0907	4.2894	3.7590	3.4836	2.4938	2.1671	1.7601		1.7634	1.0895	2.5057	3.7267	3.0778	2.7221
H12	4.2975	4.0556	3.0721	3.4509	3.7562	2.5718	2.7851	3.0512	2.1655	1.7640	1.7634		1.0914	3.1333	3.7922	2.6093	2.7896
C13	4.0984	3.4269	2.8325	3.0946	3.4661	2.7717	2.5378	2.1379	1.5285	1.0885	1.0895	1.0914		2.7471	3.4674	2.7754	2.5109
H14	5.5957	4.8820	5.0214	4.7271	3.6774	3.7592	3.4692	2.4870	2.1734	3.7386	2.5057	3.1333	2.7471		1.7647	1.7628	1.0896
H15	4.7852	4.3518	4.7897	4.1605	2.4486	3.1014	2.7486	2.4847	2.1739	4.3217	3.7267	3.7922	3.4674	1.7647		1.7640	1.0897
H16	4.8901	4.7563	4.5230	4.2332	3.0254	2.5721	2.7783	3.0527	2.1668	3.7935	3.0778	2.6093	2.7754	1.7628	1.7640		1.0911
C17	4.6728	4.1889	4.3020	3.9014	2.6698	2.7556	2.5127	2.1388	1.5287	3.4714	2.7221	2.7896	2.5109	1.0896	1.0897	1.0911

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	107.868	H1	C4	H3	107.654
H1	C4	C7	110.690	H2	C4	H3	107.931
H2	C4	C7	110.754	H3	C4	C7	111.789
C4	C7	H5	109.035	C4	C7	H6	109.518
C4	C7	C9	114.431	H5	C7	H6	106.498
H5	C7	C9	108.391	H6	C7	C9	108.668
C7	C9	H8	107.629	C7	C9	C13	112.083
C7	C9	C17	110.409	H8	C9	C13	108.042
H8	C9	C17	108.094	C9	C13	H10	111.942
C9	C13	H11	110.617	C9	C13	H12	110.379
C9	C17	H14	111.102	C9	C17	H15	111.146
C9	C17	H16	110.485	H10	C13	H11	107.822
H10	C13	H12	108.032	H11	C13	H12	107.907
C13	C9	C17	110.433	H14	C17	H15	108.143
H14	C17	H16	107.865	H15	C17	H16	107.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=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: MP3=FULL/6-31+G**

States and conformations

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