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	hartrees
Energy at 0K	-515.696840
Energy at 298.15K	-515.705296
Nuclear repulsion energy	166.497955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3018	19.09
2	A'	3285	2958	58.44
3	A'	3251	2928	32.93
4	A'	3233	2911	53.56
5	A'	3202	2883	53.79
6	A'	1651	1487	5.12
7	A'	1642	1478	1.79
8	A'	1633	1470	12.46
9	A'	1572	1415	7.79
10	A'	1516	1365	2.60
11	A'	1448	1304	37.60
12	A'	1200	1080	5.05
13	A'	1085	977	7.03
14	A'	1079	971	6.84
15	A'	728	656	4.82
16	A'	683	615	3.29
17	A'	363	327	1.70
18	A'	203	182	1.09
19	A"	3342	3009	34.70
20	A"	3321	2991	76.54
21	A"	3293	2965	9.36
22	A"	1643	1479	11.36
23	A"	1626	1464	11.79
24	A"	1396	1257	0.19
25	A"	1166	1050	0.02
26	A"	1085	977	4.48
27	A"	874	787	4.97
28	A"	253	228	0.17
29	A"	165	149	0.47
30	A"	76	69	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.743	-1.357	0.000
H2	1.890	-2.432	0.000
H3	2.230	-0.950	0.877
H4	2.230	-0.950	-0.877
C5	0.247	-1.032	0.000
H6	-0.236	-1.435	-0.878
H7	-0.236	-1.435	0.878
S8	0.000	0.826	0.000
C9	-1.862	0.914	0.000
H10	-2.259	0.440	-0.885
H11	-2.259	0.440	0.885
H12	-2.128	1.959	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0850	1.0833	1.0833	1.5305	2.1667	2.1667	2.7937	4.2605	4.4755	4.4755	5.0977
H2	1.0850		1.7560	1.7560	2.1584	2.5074	2.5074	3.7667	5.0270	5.1232	5.1232	5.9525
H3	1.0833	1.7560		1.7549	2.1700	3.0662	2.5139	2.9830	4.5814	5.0194	4.6999	5.3134
H4	1.0833	1.7560	1.7549		2.1700	2.5139	3.0662	2.9830	4.5814	4.6999	5.0194	5.3134
C5	1.5305	2.1584	2.1700	2.1700		1.0805	1.0805	1.8742	2.8695	3.0385	3.0385	3.8198
H6	2.1667	2.5074	3.0662	2.5139	1.0805		1.7563	2.4367	2.9879	2.7579	3.2732	3.9837
H7	2.1667	2.5074	2.5139	3.0662	1.0805	1.7563		2.4367	2.9879	3.2732	2.7579	3.9837
S8	2.7937	3.7667	2.9830	2.9830	1.8742	2.4367	2.4367		1.8640	2.4570	2.4570	2.4114
C9	4.2605	5.0270	4.5814	4.5814	2.8695	2.9879	2.9879	1.8640		1.0796	1.0796	1.0791
H10	4.4755	5.1232	5.0194	4.6999	3.0385	2.7579	3.2732	2.4570	1.0796		1.7697	1.7633
H11	4.4755	5.1232	4.6999	5.0194	3.0385	3.2732	2.7579	2.4570	1.0796	1.7697		1.7633
H12	5.0977	5.9525	5.3134	5.3134	3.8198	3.9837	3.9837	2.4114	1.0791	1.7633	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.989	C1	C5	H7	110.989
C1	C5	S8	109.868	H2	C1	H3	108.162
H2	C1	H4	108.162	H2	C1	C5	110.067
H3	C1	H4	108.183	H3	C1	C5	111.082
H4	C1	C5	111.082	C5	S8	C9	100.277
H6	C5	H7	108.727	H6	C5	S8	108.087
H7	C5	S8	108.087	S8	C9	H10	110.311
S8	C9	H11	110.311	S8	C9	H12	106.989
H10	C9	H11	110.103	H10	C9	H12	109.536
H11	C9	H12	109.536

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

using model chemistry: HF/SDD

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	-0.532
2	H	0.182
3	H	0.192
4	H	0.192
5	C	-0.491
6	H	0.210
7	H	0.210
8	S	0.096
9	C	-0.726
10	H	0.220
11	H	0.220
12	H	0.227

	x	y	z	Total
	-1.249	-1.685	0.000	2.097
CHELPG
AIM
ESP

	x	y	z
x	8.106	-1.436	0.000
y	-1.436	7.751	0.000
z	0.000	0.000	4.970

<r²>	142.995
(<r²>)^1/2	11.958

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

using model chemistry: HF/SDD

States and conformations

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