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	hartrees
Energy at 0K	-515.611628
Energy at 298.15K	-515.619858
Nuclear repulsion energy	169.921107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3042	2.76
2	A'	3082	3024	11.76
3	A'	2996	2940	15.11
4	A'	2981	2926	19.44
5	A'	2972	2916	33.82
6	A'	1466	1438	4.56
7	A'	1449	1422	0.01
8	A'	1441	1414	19.22
9	A'	1374	1348	12.99
10	A'	1326	1301	0.48
11	A'	1259	1236	22.78
12	A'	1090	1069	3.95
13	A'	1004	985	1.70
14	A'	942	924	12.19
15	A'	753	739	1.17
16	A'	696	683	0.50
17	A'	342	336	1.20
18	A'	184	181	0.87
19	A"	3081	3023	12.24
20	A"	3063	3006	10.05
21	A"	3019	2962	13.15
22	A"	1453	1426	13.22
23	A"	1426	1399	13.04
24	A"	1225	1202	0.13
25	A"	1023	1004	0.39
26	A"	950	932	7.30
27	A"	777	762	6.71
28	A"	253	248	0.18
29	A"	171	168	0.29
30	A"	75	74	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.703	-1.303	0.000
H2	1.869	-2.393	0.000
H3	2.199	-0.883	0.892
H4	2.199	-0.883	-0.892
C5	0.229	-0.984	0.000
H6	-0.267	-1.410	-0.893
H7	-0.267	-1.410	0.893
S8	0.000	0.809	0.000
C9	-1.798	0.852	0.000
H10	-2.214	0.367	-0.900
H11	-2.214	0.367	0.900
H12	-2.108	1.909	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1030	1.1035	1.1035	1.5080	2.1653	2.1653	2.7127	4.1107	4.3518	4.3518	4.9837
H2	1.1030		1.7848	1.7848	2.1621	2.5148	2.5148	3.7075	4.8965	5.0096	5.0096	5.8586
H3	1.1035	1.7848		1.7830	2.1652	3.0895	2.5222	2.9145	4.4478	4.9244	4.5868	5.2099
H4	1.1035	1.7848	1.7830		2.1652	2.5222	3.0895	2.9145	4.4478	4.5868	4.9244	5.2099
C5	1.5080	2.1621	2.1652	2.1652		1.1066	1.1066	1.8075	2.7349	2.9330	2.9330	3.7191
H6	2.1653	2.5148	3.0895	2.5222	1.1066		1.7857	2.4069	2.8739	2.6360	3.1881	3.8993
H7	2.1653	2.5148	2.5222	3.0895	1.1066	1.7857		2.4069	2.8739	3.1881	2.6360	3.8993
S8	2.7127	3.7075	2.9145	2.9145	1.8075	2.4069	2.4069		1.7983	2.4304	2.4304	2.3778
C9	4.1107	4.8965	4.4478	4.4478	2.7349	2.8739	2.8739	1.7983		1.1042	1.1042	1.1015
H10	4.3518	5.0096	4.9244	4.5868	2.9330	2.6360	3.1881	2.4304	1.1042		1.8007	1.7890
H11	4.3518	5.0096	4.5868	4.9244	2.9330	3.1881	2.6360	2.4304	1.1042	1.8007		1.7890
H12	4.9837	5.8586	5.2099	5.2099	3.7191	3.8993	3.8993	2.3778	1.1015	1.7890	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.890	C1	C5	H7	110.890
C1	C5	S8	109.474	H2	C1	H3	107.971
H2	C1	H4	107.971	H2	C1	C5	110.848
H3	C1	H4	107.776	H3	C1	C5	111.067
H4	C1	C5	111.067	C5	S8	C9	98.655
H6	C5	H7	107.569	H6	C5	S8	108.982
H7	C5	S8	108.982	S8	C9	H10	111.471
S8	C9	H11	111.471	S8	C9	H12	107.727
H10	C9	H11	109.257	H10	C9	H12	108.404
H11	C9	H12	108.404

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

using model chemistry: LSDA/6-31G*

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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Number	Element	Mulliken
1	C	-0.550
2	H	0.184
3	H	0.196
4	H	0.196
5	C	-0.452
6	H	0.193
7	H	0.193
8	S	0.101
9	C	-0.681
10	H	0.203
11	H	0.203
12	H	0.215

	x	y	z	Total
	-1.064	-1.362	0.000	1.728
CHELPG
AIM
ESP

	x	y	z
x	8.403	-1.150	0.000
y	-1.150	7.901	0.000
z	0.000	0.000	6.003

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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