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	hartrees
Energy at 0K	-517.333732
Energy at 298.15K	-517.342006
Nuclear repulsion energy	168.888728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3038	6.83
2	A'	3144	3013	21.03
3	A'	3061	2934	22.83
4	A'	3060	2933	24.74
5	A'	3052	2925	42.57
6	A'	1480	1418	2.85
7	A'	1463	1402	1.46
8	A'	1450	1389	9.59
9	A'	1394	1336	4.87
10	A'	1327	1271	1.29
11	A'	1282	1229	25.21
12	A'	1095	1049	1.85
13	A'	1011	969	2.25
14	A'	954	914	5.15
15	A'	747	716	1.15
16	A'	692	663	0.96
17	A'	347	332	0.89
18	A'	193	185	0.71
19	A"	3151	3020	19.27
20	A"	3144	3013	17.22
21	A"	3111	2981	8.11
22	A"	1468	1407	9.67
23	A"	1438	1378	7.01
24	A"	1256	1203	0.02
25	A"	1038	995	0.08
26	A"	953	914	2.50
27	A"	784	751	3.15
28	A"	239	229	0.13
29	A"	161	155	0.31
30	A"	73	70	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.712	-1.334	0.000
H2	1.852	-2.422	0.000
H3	2.211	-0.927	0.888
H4	2.211	-0.927	-0.888
C5	0.231	-0.996	0.000
H6	-0.261	-1.412	-0.890
H7	-0.261	-1.412	0.890
S8	0.000	0.813	0.000
C9	-1.812	0.885	0.000
H10	-2.226	0.410	-0.898
H11	-2.226	0.410	0.898
H12	-2.093	1.944	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0973	1.0969	1.0969	1.5195	2.1659	2.1659	2.7457	4.1643	4.3993	4.3993	5.0219
H2	1.0973		1.7760	1.7760	2.1587	2.5047	2.5047	3.7272	4.9352	5.0448	5.0448	5.8837
H3	1.0969	1.7760		1.7769	2.1713	3.0832	2.5187	2.9501	4.5003	4.9658	4.6335	5.2488
H4	1.0969	1.7760	1.7769		2.1713	2.5187	3.0832	2.9501	4.5003	4.6335	4.9658	5.2488
C5	1.5195	2.1587	2.1713	2.1713		1.0983	1.0983	1.8235	2.7769	2.9694	2.9694	3.7473
H6	2.1659	2.5047	3.0832	2.5187	1.0983		1.7793	2.4102	2.9110	2.6796	3.2211	3.9255
H7	2.1659	2.5047	2.5187	3.0832	1.0983	1.7793		2.4102	2.9110	3.2211	2.6796	3.9255
S8	2.7457	3.7272	2.9501	2.9501	1.8235	2.4102	2.4102		1.8130	2.4333	2.4333	2.3787
C9	4.1643	4.9352	4.5003	4.5003	2.7769	2.9110	2.9110	1.8130		1.0969	1.0969	1.0954
H10	4.3993	5.0448	4.9658	4.6335	2.9694	2.6796	3.2211	2.4333	1.0969		1.7956	1.7823
H11	4.3993	5.0448	4.6335	4.9658	2.9694	3.2211	2.6796	2.4333	1.0969	1.7956		1.7823
H12	5.0219	5.8837	5.2488	5.2488	3.7473	3.9255	3.9255	2.3787	1.0954	1.7823	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.631	C1	C5	H7	110.631
C1	C5	S8	110.106	H2	C1	H3	108.069
H2	C1	H4	108.069	H2	C1	C5	110.118
H3	C1	H4	108.186	H3	C1	C5	111.142
H4	C1	C5	111.142	C5	S8	C9	99.567
H6	C5	H7	108.206	H6	C5	S8	108.600
H7	C5	S8	108.600	S8	C9	H10	111.088
S8	C9	H11	111.088	S8	C9	H12	107.155
H10	C9	H11	109.865	H10	C9	H12	108.777
H11	C9	H12	108.777

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.416
2	H	-0.111
3	H	-0.107
4	H	-0.107
5	C	0.197
6	H	-0.197
7	H	-0.197
8	S	0.243
9	C	0.217
10	H	-0.098
11	H	-0.098
12	H	-0.158

	x	y	z	Total
	-1.009	-1.351	0.000	1.687
CHELPG
AIM
ESP

	x	y	z
x	10.369	-1.261	0.000
y	-1.261	9.572	0.000
z	0.000	0.000	7.654

<r²>	138.529
(<r²>)^1/2	11.770

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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