CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-595.006305
Energy at 298.15K	-595.019024
HF Energy	-593.945720
Nuclear repulsion energy	297.523940

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3032	5.09
2	A'	3165	3011	26.42
3	A'	3077	2927	18.28
4	A'	3075	2926	74.66
5	A'	3073	2924	12.67
6	A'	3066	2917	0.21
7	A'	3061	2913	12.86
8	A'	1520	1447	5.79
9	A'	1507	1434	1.62
10	A'	1498	1426	6.11
11	A'	1494	1422	0.31
12	A'	1488	1415	5.15
13	A'	1417	1348	2.54
14	A'	1391	1324	2.21
15	A'	1362	1296	3.69
16	A'	1328	1264	4.57
17	A'	1244	1184	12.29
18	A'	1136	1081	1.66
19	A'	1094	1041	0.76
20	A'	1053	1002	0.18
21	A'	984	937	4.34
22	A'	912	868	0.95
23	A'	801	762	1.08
24	A'	749	713	1.57
25	A'	420	400	0.43
26	A'	318	303	0.37
27	A'	235	224	0.01
28	A'	113	108	0.78
29	A"	3168	3014	6.97
30	A"	3160	3007	39.74
31	A"	3135	2983	31.04
32	A"	3116	2965	0.02
33	A"	3105	2954	1.83
34	A"	1514	1441	7.56
35	A"	1481	1409	7.90
36	A"	1337	1272	0.46
37	A"	1310	1246	0.21
38	A"	1234	1174	0.10
39	A"	1079	1027	0.49
40	A"	982	934	2.22
41	A"	926	881	0.57
42	A"	795	757	0.00
43	A"	743	707	3.02
44	A"	249	237	0.02
45	A"	183	174	0.41
46	A"	129	122	0.07
47	A"	89	85	0.54
48	A"	55	53	0.75

Unscaled Zero Point Vibrational Energy (zpe) 35779.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 34043.8 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/Def2TZVPP

A	B	C
0.36879	0.03217	0.03043

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.834	-2.092	0.000
C2	-2.175	-0.719	0.000
C3	2.234	2.136	0.000
S4	1.799	0.389	0.000
C5	0.000	0.561	0.000
C6	-0.654	-0.811	0.000
H7	3.320	2.200	0.000
H8	-3.920	-2.013	0.000
H9	-2.539	-2.663	0.880
H10	-2.539	-2.663	-0.880
H11	-2.501	-0.154	0.875
H12	-2.501	-0.154	-0.875
H13	1.851	2.631	0.890
H14	1.851	2.631	-0.890
H15	-0.322	-1.370	-0.877
H16	-0.322	-1.370	0.877
H17	-0.301	1.125	-0.885
H18	-0.301	1.125	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5228	6.6006	5.2558	3.8820	2.5284	7.5026	1.0886	1.0894	1.0894	2.1526	2.1526	6.7119	6.7119	2.7571	2.7571	4.1887	4.1887
C2	1.5228		5.2532	4.1257	2.5236	1.5234	6.2218	2.1723	2.1640	2.1640	1.0920	1.0920	5.3127	5.3127	2.1510	2.1510	2.7737	2.7737
C3	6.6006	5.2532		1.8009	2.7340	4.1269	1.0872	7.4224	6.8257	6.8257	5.3324	5.3324	1.0878	1.0878	4.4274	4.4274	2.8697	2.8697
S4	5.2558	4.1257	1.8009		1.8076	2.7312	2.3646	6.2030	5.3766	5.3766	4.4218	4.4218	2.4127	2.4127	2.8921	2.8921	2.3950	2.3950
C5	3.8820	2.5236	2.7340	1.8076		1.5201	3.7023	4.6894	4.1968	4.1968	2.7443	2.7443	2.9161	2.9161	2.1457	2.1457	1.0913	1.0913
C6	2.5284	1.5234	4.1269	2.7312	1.5201		4.9858	3.4798	2.7849	2.7849	2.1468	2.1468	4.3493	4.3493	1.0921	1.0921	2.1574	2.1574
H7	7.5026	6.2218	1.0872	2.3646	3.7023	4.9858		8.3761	7.6645	7.6645	6.3392	6.3392	1.7703	1.7703	5.1748	5.1748	3.8794	3.8794
H8	1.0886	2.1723	7.4224	6.2030	4.6894	3.4798	8.3761		1.7614	1.7614	2.4972	2.4972	7.4608	7.4608	3.7587	3.7587	4.8706	4.8706
H9	1.0894	2.1640	6.8257	5.3766	4.1968	2.7849	7.6645	1.7614		1.7600	2.5089	3.0621	6.8772	7.1013	3.1102	2.5663	4.7398	4.3990
H10	1.0894	2.1640	6.8257	5.3766	4.1968	2.7849	7.6645	1.7614	1.7600		3.0621	2.5089	7.1013	6.8772	2.5663	3.1102	4.3990	4.7398
H11	2.1526	1.0920	5.3324	4.4218	2.7443	2.1468	6.3392	2.4972	2.5089	3.0621		1.7510	5.1668	5.4601	3.0496	2.4957	3.0938	2.5443
H12	2.1526	1.0920	5.3324	4.4218	2.7443	2.1468	6.3392	2.4972	3.0621	2.5089	1.7510		5.4601	5.1668	2.4957	3.0496	2.5443	3.0938
H13	6.7119	5.3127	1.0878	2.4127	2.9161	4.3493	1.7703	7.4608	6.8772	7.1013	5.1668	5.4601		1.7799	4.8843	4.5534	3.1704	2.6271
H14	6.7119	5.3127	1.0878	2.4127	2.9161	4.3493	1.7703	7.4608	7.1013	6.8772	5.4601	5.1668	1.7799		4.5534	4.8843	2.6271	3.1704
H15	2.7571	2.1510	4.4274	2.8921	2.1457	1.0921	5.1748	3.7587	3.1102	2.5663	3.0496	2.4957	4.8843	4.5534		1.7542	2.4953	3.0546
H16	2.7571	2.1510	4.4274	2.8921	2.1457	1.0921	5.1748	3.7587	2.5663	3.1102	2.4957	3.0496	4.5534	4.8843	1.7542		3.0546	2.4953
H17	4.1887	2.7737	2.8697	2.3950	1.0913	2.1574	3.8794	4.8706	4.7398	4.3990	3.0938	2.5443	3.1704	2.6271	2.4953	3.0546		1.7695
H18	4.1887	2.7737	2.8697	2.3950	1.0913	2.1574	3.8794	4.8706	4.3990	4.7398	2.5443	3.0938	2.6271	3.1704	3.0546	2.4953	1.7695

picture of Butane, 1-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.205	C1	C2	H11	109.721
C1	C2	H12	109.721	C2	C1	H8	111.496
C2	C1	H9	110.785	C2	C1	H10	110.785
C2	C6	C5	112.031	C2	C6	H15	109.549
C2	C6	H16	109.549	C3	S4	C5	98.513
S4	C3	H7	107.332	S4	C3	H13	110.855
S4	C3	H14	110.855	S4	C5	C6	110.017
S4	C5	H17	108.892	S4	C5	H18	108.892
C5	C6	H15	109.358	C5	C6	H16	109.358
C6	C2	H11	109.223	C6	C2	H12	109.223
C6	C5	H17	110.332	C6	C5	H18	110.332
H7	C3	H13	108.966	H7	C3	H14	108.966
H8	C1	H9	107.940	H8	C1	H10	107.940
H9	C1	H10	107.750	H11	C2	H12	106.585
H13	C3	H14	109.796	H15	C6	H16	106.858
H17	C5	H18	108.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)

using model chemistry: MP2/Def2TZVPP

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 C5H12S (Butane, 1-(methylthio)-)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)