CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-197.848442
Energy at 298.15K	-197.861292
HF Energy	-197.848442
Nuclear repulsion energy	192.262264

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	2992	35.95
2	A	3085	2985	63.12
3	A	3081	2981	23.74
4	A	3078	2978	70.84
5	A	3075	2975	38.93
6	A	3069	2969	6.81
7	A	3029	2931	22.58
8	A	3022	2924	22.20
9	A	3019	2921	40.94
10	A	3013	2915	31.11
11	A	2999	2902	29.61
12	A	2980	2884	7.80
13	A	1513	1464	6.25
14	A	1508	1459	9.35
15	A	1504	1456	2.91
16	A	1500	1451	11.74
17	A	1496	1447	1.63
18	A	1489	1441	0.13
19	A	1483	1434	0.18
20	A	1422	1375	4.36
21	A	1412	1366	4.45
22	A	1401	1356	5.39
23	A	1382	1337	0.23
24	A	1371	1326	2.14
25	A	1330	1287	2.34
26	A	1299	1257	1.24
27	A	1205	1166	0.13
28	A	1194	1155	1.73
29	A	1168	1130	2.39
30	A	1041	1008	0.46
31	A	1025	992	2.23
32	A	987	955	3.02
33	A	965	934	0.08
34	A	931	901	0.69
35	A	911	882	0.47
36	A	798	772	0.57
37	A	763	738	1.60
38	A	456	441	0.16
39	A	413	399	0.12
40	A	366	354	0.01
41	A	263	254	0.01
42	A	251	243	0.00
43	A	221	214	0.01
44	A	210	203	0.02
45	A	93	90	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34956.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33820.0 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 B3LYP/aug-cc-pVTZ

A	B	C
0.24353	0.11140	0.08520

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.935	-0.587	0.307
H2	-2.214	-0.037	-1.203
H3	-2.188	1.002	0.220
C4	-2.097	-0.031	-0.117
H5	-0.771	-1.714	0.021
H6	-0.668	-0.626	1.386
C7	-0.764	-0.655	0.296
H8	0.342	-0.004	-1.415
C9	0.480	-0.003	-0.327
H10	-0.179	2.078	-0.157
H11	1.561	1.884	-0.330
H12	0.784	1.507	1.207
C13	0.667	1.449	0.121
H14	2.617	-0.396	-0.485
H15	1.631	-1.854	-0.366
H16	1.915	-0.861	1.063
C17	1.732	-0.826	-0.014

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7614	1.7573	1.0909	2.4558	2.5105	2.1715	3.7469	3.5215	3.8618	5.1691	4.3614	4.1417	5.6114	4.7856	4.9154	4.6834
H2	1.7614		1.7621	1.0924	2.5282	3.0729	2.1749	2.5648	2.8329	3.1167	4.3245	4.1450	3.5021	4.8977	4.3340	4.7813	4.1959
H3	1.7573	1.7621		1.0904	3.0692	2.5141	2.1858	3.1755	2.9028	2.3107	3.8907	3.1724	2.8920	5.0543	4.8046	4.5841	4.3315
C4	1.0909	1.0924	1.0904		2.1464	2.1577	1.5282	2.7626	2.5854	2.8518	4.1344	3.5242	3.1448	4.7428	4.1570	4.2631	3.9117
H5	2.4558	2.5282	3.0692	2.1464		1.7485	1.0939	2.4950	2.1480	3.8423	4.3016	3.7679	3.4762	3.6709	2.4372	3.0044	2.6560
H6	2.5105	3.0729	2.5141	2.1577	1.7485		1.0954	3.0420	2.1546	3.1519	3.7703	2.5868	2.7734	3.7883	3.1412	2.6136	2.7859
C7	2.1715	2.1749	2.1858	1.5282	1.0939	1.0954		2.1382	1.5363	2.8316	3.4988	2.8108	2.5509	3.4802	2.7591	2.7942	2.5209
H8	3.7469	2.5648	3.1755	2.7626	2.4950	3.0420	2.1382		1.0964	2.4878	2.4948	3.0576	2.1391	2.4892	2.4868	3.0575	2.1377
C9	3.5215	2.8329	2.9028	2.5854	2.1480	2.1546	1.5363	1.0964		2.1895	2.1743	2.1735	1.5312	2.1793	2.1804	2.1744	1.5308
H10	3.8618	3.1167	2.3107	2.8518	3.8423	3.1519	2.8316	2.4878	2.1895		1.7591	1.7641	1.0901	3.7483	4.3340	3.8092	3.4795
H11	5.1691	4.3245	3.8907	4.1344	4.3016	3.7703	3.4988	2.4948	2.1743	1.7591		1.7629	1.0914	2.5175	3.7387	3.0984	2.7335
H12	4.3614	4.1450	3.1724	3.5242	3.7679	2.5868	2.8108	3.0576	2.1735	1.7641	1.7629		1.0934	3.1378	3.8066	2.6280	2.7986
C13	4.1417	3.5021	2.8920	3.1448	3.4762	2.7734	2.5509	2.1391	1.5312	1.0901	1.0914	1.0934		2.7527	3.4756	2.7896	2.5159
H14	5.6114	4.8977	5.0543	4.7428	3.6709	3.7883	3.4802	2.4892	2.1793	3.7483	2.5175	3.1378	2.7527		1.7645	1.7629	1.0915
H15	4.7856	4.3340	4.8046	4.1570	2.4372	3.1412	2.7591	2.4868	2.1804	4.3340	3.7387	3.8066	3.4756	1.7645		1.7638	1.0915
H16	4.9154	4.7813	4.5841	4.2631	3.0044	2.6136	2.7942	3.0575	2.1744	3.8092	3.0984	2.6280	2.7896	1.7629	1.7638		1.0932
C17	4.6834	4.1959	4.3315	3.9117	2.6560	2.7859	2.5209	2.1377	1.5308	3.4795	2.7335	2.7986	2.5159	1.0915	1.0915	1.0932

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	107.561	H1	C4	H3	107.336
H1	C4	C7	110.901	H2	C4	H3	107.660
H2	C4	C7	111.088	H3	C4	C7	112.086
C4	C7	H5	108.754	C4	C7	H6	109.548
C4	C7	C9	115.059	H5	C7	H6	106.007
H5	C7	C9	108.332	H6	C7	C9	108.753
C7	C9	H8	107.446	C7	C9	C13	112.524
C7	C9	C17	110.554	H8	C9	C13	107.848
H8	C9	C17	107.770	C9	C13	H10	112.195
C9	C13	H11	110.888	C9	C13	H12	110.707
C9	C17	H14	111.316	C9	C17	H15	111.401
C9	C17	H16	110.818	H10	C13	H11	107.491
H10	C13	H12	107.783	H11	C13	H12	107.585
C13	C9	C17	110.499	H14	C17	H15	107.859
H14	C17	H16	107.595	H15	C17	H16	107.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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