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	hartrees
Energy at 0K	-515.626444
Energy at 298.15K	-515.634660
Nuclear repulsion energy	169.880724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3048	2.60
2	A'	3073	3027	11.86
3	A'	2985	2940	18.80
4	A'	2971	2927	20.72
5	A'	2963	2919	42.93
6	A'	1438	1416	6.24
7	A'	1421	1400	0.49
8	A'	1413	1391	19.23
9	A'	1352	1331	16.41
10	A'	1303	1284	0.54
11	A'	1243	1224	21.37
12	A'	1080	1063	3.60
13	A'	995	980	2.42
14	A'	930	916	9.34
15	A'	749	738	1.20
16	A'	692	682	0.42
17	A'	342	337	1.27
18	A'	185	183	0.80
19	A"	3072	3026	12.27
20	A"	3056	3010	8.88
21	A"	3012	2967	11.08
22	A"	1426	1405	16.52
23	A"	1396	1375	14.32
24	A"	1206	1188	0.01
25	A"	1007	992	0.08
26	A"	934	920	5.11
27	A"	769	758	5.57
28	A"	250	247	0.08
29	A"	169	166	0.38
30	A"	74	73	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.702	-1.308	0.000
H2	1.863	-2.398	0.000
H3	2.201	-0.891	0.892
H4	2.201	-0.891	-0.892
C5	0.229	-0.983	0.000
H6	-0.267	-1.407	-0.893
H7	-0.267	-1.407	0.893
S8	0.000	0.810	0.000
C9	-1.798	0.855	0.000
H10	-2.214	0.372	-0.901
H11	-2.214	0.372	0.901
H12	-2.105	1.912	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1028	1.1034	1.1034	1.5082	2.1647	2.1647	2.7165	4.1138	4.3548	4.3548	4.9861
H2	1.1028		1.7836	1.7836	2.1619	2.5140	2.5140	3.7101	4.8977	5.0109	5.0109	5.8594
H3	1.1034	1.7836		1.7832	2.1662	3.0896	2.5218	2.9211	4.4534	4.9294	4.5920	5.2151
H4	1.1034	1.7836	1.7832		2.1662	2.5218	3.0896	2.9211	4.4534	4.5920	4.9294	5.2151
C5	1.5082	2.1619	2.1662	2.1662		1.1065	1.1065	1.8077	2.7362	2.9351	2.9351	3.7193
H6	2.1647	2.5140	3.0896	2.5218	1.1065		1.7867	2.4053	2.8738	2.6371	3.1896	3.8983
H7	2.1647	2.5140	2.5218	3.0896	1.1065	1.7867		2.4053	2.8738	3.1896	2.6371	3.8983
S8	2.7165	3.7101	2.9211	2.9211	1.8077	2.4053	2.4053		1.7981	2.4299	2.4299	2.3763
C9	4.1138	4.8977	4.4534	4.4534	2.7362	2.8738	2.8738	1.7981		1.1038	1.1038	1.1011
H10	4.3548	5.0109	4.9294	4.5920	2.9351	2.6371	3.1896	2.4299	1.1038		1.8017	1.7880
H11	4.3548	5.0109	4.5920	4.9294	2.9351	3.1896	2.6371	2.4299	1.1038	1.8017		1.7880
H12	4.9861	5.8594	5.2151	5.2151	3.7193	3.8983	3.8983	2.3763	1.1011	1.7880	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.835	C1	C5	H7	110.835
C1	C5	S8	109.691	H2	C1	H3	107.885
H2	C1	H4	107.885	H2	C1	C5	110.830
H3	C1	H4	107.809	H3	C1	C5	111.142
H4	C1	C5	111.142	C5	S8	C9	98.723
H6	C5	H7	107.684	H6	C5	S8	108.867
H7	C5	S8	108.867	S8	C9	H10	111.468
S8	C9	H11	111.468	S8	C9	H12	107.660
H10	C9	H11	109.390	H10	C9	H12	108.371
H11	C9	H12	108.371

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.710
2	H	0.194
3	H	0.205
4	H	0.205
5	C	-0.368
6	H	0.209
7	H	0.209
8	S	0.093
9	C	-0.677
10	H	0.211
11	H	0.211
12	H	0.217

	x	y	z	Total
	-1.072	-1.369	0.000	1.739
CHELPG
AIM
ESP

	x	y	z
x	9.552	-1.085	0.000
y	-1.085	8.898	0.000
z	0.000	0.000	7.367

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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