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	hartrees
Energy at 0K	-30.979023
Energy at 298.15K	-30.987480
Nuclear repulsion energy	69.686083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3014	17.80
2	A'	3236	2953	56.78
3	A'	3193	2913	35.94
4	A'	3173	2896	51.69
5	A'	3150	2874	51.08
6	A'	1641	1497	3.83
7	A'	1625	1483	1.11
8	A'	1613	1472	10.59
9	A'	1559	1423	5.00
10	A'	1497	1366	5.62
11	A'	1432	1306	47.50
12	A'	1190	1086	4.99
13	A'	1074	980	1.24
14	A'	1069	976	10.62
15	A'	746	681	4.92
16	A'	690	630	3.70
17	A'	357	326	1.87
18	A'	199	182	0.92
19	A"	3288	3000	28.41
20	A"	3270	2984	73.39
21	A"	3243	2959	4.42
22	A"	1631	1489	9.72
23	A"	1604	1464	11.45
24	A"	1380	1259	0.02
25	A"	1154	1053	0.06
26	A"	1071	978	2.97
27	A"	862	786	3.69
28	A"	247	225	0.19
29	A"	156	142	0.48
30	A"	74	67	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-1.334	1.629	0.000
H2	-1.150	2.701	0.000
H3	-1.922	1.387	0.879
H4	-1.922	1.387	-0.879
C5	0.000	0.870	0.000
H6	0.583	1.109	-0.881
H7	0.583	1.109	0.881
S8	-0.317	-0.985	0.000
C9	1.440	-1.624	0.000
H10	1.961	-1.289	-0.888
H11	1.961	-1.289	0.888
H12	1.383	-2.703	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0872	1.0853	1.0853	1.5349	2.1734	2.1734	2.8051	4.2750	4.4896	4.4896	5.1141
H2	1.0872		1.7594	1.7594	2.1625	2.5136	2.5136	3.7790	5.0410	5.1365	5.1365	5.9687
H3	1.0853	1.7594		1.7585	2.1759	3.0747	2.5208	2.9957	4.5977	5.0355	4.7151	5.3317
H4	1.0853	1.7594	1.7585		2.1759	2.5208	3.0747	2.9957	4.5977	4.7151	5.0355	5.3317
C5	1.5349	2.1625	2.1759	2.1759		1.0835	1.0835	1.8818	2.8793	3.0482	3.0482	3.8315
H6	2.1734	2.5136	3.0747	2.5208	1.0835		1.7625	2.4436	2.9959	2.7647	3.2824	3.9934
H7	2.1734	2.5136	2.5208	3.0747	1.0835	1.7625		2.4436	2.9959	3.2824	2.7647	3.9934
S8	2.8051	3.7790	2.9957	2.9957	1.8818	2.4436	2.4436		1.8698	2.4635	2.4635	2.4174
C9	4.2750	5.0410	4.5977	4.5977	2.8793	2.9959	2.9959	1.8698		1.0824	1.0824	1.0814
H10	4.4896	5.1365	5.0355	4.7151	3.0482	2.7647	3.2824	2.4635	1.0824		1.7763	1.7673
H11	4.4896	5.1365	4.7151	5.0355	3.0482	3.2824	2.7647	2.4635	1.0824	1.7763		1.7673
H12	5.1141	5.9687	5.3317	5.3317	3.8315	3.9934	3.9934	2.4174	1.0814	1.7673	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.027	C1	C5	H7	111.027
C1	C5	S8	109.956	H2	C1	H3	108.162
H2	C1	H4	108.162	H2	C1	C5	109.944
H3	C1	H4	108.223	H3	C1	C5	111.123
H4	C1	C5	111.123	C5	S8	C9	100.260
H6	C5	H7	108.839	H6	C5	S8	107.944
H7	C5	S8	107.944	S8	C9	H10	110.258
S8	C9	H11	110.258	S8	C9	H12	106.942
H10	C9	H11	110.272	H10	C9	H12	109.524
H11	C9	H12	109.524

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)

using model chemistry: HF/CEP-121G

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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Number	Element	Mulliken
1	C	-0.445
2	H	0.149
3	H	0.159
4	H	0.159
5	C	-0.439
6	H	0.164
7	H	0.164
8	S	0.206
9	C	-0.651
10	H	0.174
11	H	0.174
12	H	0.186

	x	y	z	Total
	1.789	1.263	0.000	2.190
CHELPG
AIM
ESP

	x	y	z
x	7.962	-1.200	0.000
y	-1.200	9.202	0.000
z	0.000	0.000	5.916

<r²>	114.806
(<r²>)^1/2	10.715

All results from a given calculation for CH3SCH2CH3 (Ethane, (methylthio)-)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)