CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-45.104383
Energy at 298.15K	-45.117104
HF Energy	-44.360227
Nuclear repulsion energy	133.611980

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3042	14.26
2	A'	3179	3018	41.87
3	A'	3093	2937	60.36
4	A'	3086	2930	12.51
5	A'	3085	2929	31.41
6	A'	3081	2925	54.23
7	A'	3080	2924	14.73
8	A'	1534	1457	6.57
9	A'	1523	1446	0.74
10	A'	1518	1441	0.95
11	A'	1513	1436	1.15
12	A'	1509	1432	10.33
13	A'	1447	1374	3.75
14	A'	1433	1361	4.12
15	A'	1402	1331	4.34
16	A'	1366	1297	9.57
17	A'	1277	1212	15.74
18	A'	1148	1090	2.42
19	A'	1105	1049	0.88
20	A'	1063	1009	0.54
21	A'	1006	955	7.75
22	A'	920	873	1.83
23	A'	802	761	1.99
24	A'	754	716	1.89
25	A'	423	402	0.46
26	A'	319	303	0.64
27	A'	237	225	0.01
28	A'	115	110	1.06
29	A"	3192	3030	17.17
30	A"	3183	3022	94.26
31	A"	3168	3008	39.99
32	A"	3149	2990	0.93
33	A"	3140	2981	5.22
34	A"	1529	1451	8.65
35	A"	1493	1417	8.96
36	A"	1360	1291	0.15
37	A"	1335	1267	0.60
38	A"	1254	1191	0.44
39	A"	1103	1047	0.84
40	A"	1003	952	5.47
41	A"	947	899	1.21
42	A"	808	767	0.17
43	A"	750	712	6.12
44	A"	247	235	0.03
45	A"	171	162	0.56
46	A"	135	128	0.04
47	A"	93	88	0.66
48	A"	56	53	1.10

Unscaled Zero Point Vibrational Energy (zpe) 36167.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34337.4 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/CEP-31G*

A	B	C
0.35694	0.03133	0.02962

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.420	-2.979	0.000
C2	-1.425	-1.433	0.000
C3	1.336	3.113	0.000
S4	1.718	1.326	0.000
C5	0.000	0.689	0.000
C6	0.007	-0.853	0.000
H7	2.298	3.653	0.000
H8	-2.449	-3.382	0.000
H9	-0.898	-3.367	0.893
H10	-0.898	-3.367	-0.893
H11	-1.969	-1.063	0.890
H12	-1.969	-1.063	-0.890
H13	0.767	3.395	0.902
H14	0.767	3.395	-0.902
H15	0.551	-1.219	-0.891
H16	0.551	-1.219	0.891
H17	-0.527	1.064	-0.898
H18	-0.527	1.064	0.898

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5457	6.6866	5.3273	3.9330	2.5602	7.6029	1.1048	1.1052	1.1052	2.1828	2.1828	6.7988	6.7988	2.7886	2.7886	4.2364	4.2364
C2	1.5457		5.3192	4.1824	2.5560	1.5445	6.3030	2.2011	2.1947	2.1947	1.1071	1.1071	5.3787	5.3787	2.1780	2.1780	2.8014	2.8014
C3	6.6866	5.3192		1.8277	2.7683	4.1832	1.1025	7.5173	6.9130	6.9130	5.3999	5.3999	1.1035	1.1035	4.4920	4.4920	2.9118	2.9118
S4	5.3273	4.1824	1.8277		1.8327	2.7709	2.3982	6.2870	5.4472	5.4472	4.4828	4.4828	2.4496	2.4496	2.9383	2.9383	2.4323	2.4323
C5	3.9330	2.5560	2.7683	1.8327		1.5419	3.7505	4.7503	4.2495	4.2495	2.7818	2.7818	2.9540	2.9540	2.1765	2.1765	1.1067	1.1067
C6	2.5602	1.5445	4.1832	2.7709	1.5419		5.0551	3.5246	2.8176	2.8176	2.1771	2.1771	4.4089	4.4089	1.1066	1.1066	2.1829	2.1829
H7	7.6029	6.3030	1.1025	2.3982	3.7505	5.0551		8.4862	7.7653	7.7653	6.4217	6.4217	1.7954	1.7954	5.2519	5.2519	3.9357	3.9357
H8	1.1048	2.2011	7.5173	6.2870	4.7503	3.5246	8.4862		1.7896	1.7896	2.5296	2.5296	7.5551	7.5551	3.8039	3.8039	4.9256	4.9256
H9	1.1052	2.1947	6.9130	5.4472	4.2495	2.8176	7.7653	1.7896		1.7870	2.5411	3.1045	6.9645	7.1923	3.1468	2.5915	4.7940	4.4466
H10	1.1052	2.1947	6.9130	5.4472	4.2495	2.8176	7.7653	1.7896	1.7870		3.1045	2.5411	7.1923	6.9645	2.5915	3.1468	4.4466	4.7940
H11	2.1828	1.1071	5.3999	4.4828	2.7818	2.1771	6.4217	2.5296	2.5411	3.1045		1.7802	5.2307	5.5292	3.0900	2.5247	3.1306	2.5696
H12	2.1828	1.1071	5.3999	4.4828	2.7818	2.1771	6.4217	2.5296	3.1045	2.5411	1.7802		5.5292	5.2307	2.5247	3.0900	2.5696	3.1306
H13	6.7988	5.3787	1.1035	2.4496	2.9540	4.4089	1.7954	7.5551	6.9645	7.1923	5.2307	5.5292		1.8045	4.9550	4.6190	3.2173	2.6664
H14	6.7988	5.3787	1.1035	2.4496	2.9540	4.4089	1.7954	7.5551	7.1923	6.9645	5.5292	5.2307	1.8045		4.6190	4.9550	2.6664	3.2173
H15	2.7886	2.1780	4.4920	2.9383	2.1765	1.1066	5.2519	3.8039	3.1468	2.5915	3.0900	2.5247	4.9550	4.6190		1.7829	2.5241	3.0942
H16	2.7886	2.1780	4.4920	2.9383	2.1765	1.1066	5.2519	3.8039	2.5915	3.1468	2.5247	3.0900	4.6190	4.9550	1.7829		3.0942	2.5241
H17	4.2364	2.8014	2.9118	2.4323	1.1067	2.1829	3.9357	4.9256	4.7940	4.4466	3.1306	2.5696	3.2173	2.6664	2.5241	3.0942		1.7963
H18	4.2364	2.8014	2.9118	2.4323	1.1067	2.1829	3.9357	4.9256	4.4466	4.7940	2.5696	3.1306	2.6664	3.2173	3.0942	2.5241	1.7963

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	111.885	C1	C2	H11	109.633
C1	C2	H12	109.633	C2	C1	H8	111.202
C2	C1	H9	110.670	C2	C1	H10	110.670
C2	C6	C5	111.816	C2	C6	H15	109.364
C2	C6	H16	109.364	C3	S4	C5	98.279
S4	C3	H7	107.258	S4	C3	H13	110.955
S4	C3	H14	110.955	S4	C5	C6	110.094
S4	C5	H17	109.184	S4	C5	H18	109.184
C5	C6	H15	109.430	C5	C6	H16	109.430
C6	C2	H11	109.268	C6	C2	H12	109.268
C6	C5	H17	109.923	C6	C5	H18	109.923
H7	C3	H13	108.954	H7	C3	H14	108.954
H8	C1	H9	108.145	H8	C1	H10	108.145
H9	C1	H10	107.889	H11	C2	H12	107.030
H13	C3	H14	109.693	H15	C6	H16	107.331
H17	C5	H18	108.503

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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 C5H12S (Butane, 1-(methylthio)-)

using model chemistry: MP2/CEP-31G*

States and conformations

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