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	hartrees
Energy at 0K	-517.232487
Energy at 298.15K	-517.240629
Nuclear repulsion energy	166.840448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3042	8.50
2	A'	3028	3012	24.01
3	A'	2965	2949	21.20
4	A'	2960	2944	30.72
5	A'	2954	2938	31.67
6	A'	1468	1460	0.97
7	A'	1447	1439	0.73
8	A'	1443	1435	10.41
9	A'	1374	1366	0.54
10	A'	1312	1304	6.56
11	A'	1253	1246	42.84
12	A'	1055	1049	2.08
13	A'	959	954	2.85
14	A'	936	931	4.95
15	A'	682	678	1.11
16	A'	637	633	1.34
17	A'	330	328	0.86
18	A'	186	185	0.69
19	A"	3039	3023	20.32
20	A"	3034	3017	24.04
21	A"	2994	2978	11.73
22	A"	1456	1448	5.17
23	A"	1430	1422	4.28
24	A"	1230	1223	0.05
25	A"	1012	1007	0.17
26	A"	938	933	2.89
27	A"	772	767	2.91
28	A"	235	234	0.17
29	A"	172	171	0.24
30	A"	73	73	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.735	-1.355	0.000
H2	1.874	-2.448	0.000
H3	2.237	-0.948	0.891
H4	2.237	-0.948	-0.891
C5	0.236	-1.013	0.000
H6	-0.260	-1.428	-0.892
H7	-0.260	-1.428	0.892
S8	0.000	0.825	0.000
C9	-1.838	0.900	0.000
H10	-2.255	0.424	-0.900
H11	-2.255	0.424	0.900
H12	-2.112	1.965	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1018	1.1010	1.1010	1.5380	2.1872	2.1872	2.7862	4.2257	4.4608	4.4608	5.0812
H2	1.1018		1.7827	1.7827	2.1780	2.5282	2.5282	3.7714	4.9992	5.1097	5.1097	5.9461
H3	1.1010	1.7827		1.7821	2.1918	3.1063	2.5434	2.9900	4.5627	5.0270	4.6971	5.3092
H4	1.1010	1.7827	1.7821		2.1918	2.5434	3.1063	2.9900	4.5627	4.6971	5.0270	5.3092
C5	1.5380	2.1780	2.1918	2.1918		1.1021	1.1021	1.8526	2.8216	3.0133	3.0133	3.7915
H6	2.1872	2.5282	3.1063	2.5434	1.1021		1.7846	2.4369	2.9506	2.7219	3.2592	3.9664
H7	2.1872	2.5282	2.5434	3.1063	1.1021	1.7846		2.4369	2.9506	3.2592	2.7219	3.9664
S8	2.7862	3.7714	2.9900	2.9900	1.8526	2.4369	2.4369		1.8399	2.4609	2.4609	2.3996
C9	4.2257	4.9992	4.5627	4.5627	2.8216	2.9506	2.9506	1.8399		1.1003	1.1003	1.0989
H10	4.4608	5.1097	5.0270	4.6971	3.0133	2.7219	3.2592	2.4609	1.1003		1.8005	1.7899
H11	4.4608	5.1097	4.6971	5.0270	3.0133	3.2592	2.7219	2.4609	1.1003	1.8005		1.7899
H12	5.0812	5.9461	5.3092	5.3092	3.7915	3.9664	3.9664	2.3996	1.0989	1.7899	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.798	C1	C5	H7	110.798
C1	C5	S8	110.175	H2	C1	H3	108.052
H2	C1	H4	108.052	H2	C1	C5	110.090
H3	C1	H4	108.061	H3	C1	C5	111.233
H4	C1	C5	111.233	C5	S8	C9	99.664
H6	C5	H7	108.115	H6	C5	S8	108.437
H7	C5	S8	108.437	S8	C9	H10	111.140
S8	C9	H11	111.140	S8	C9	H12	106.753
H10	C9	H11	109.804	H10	C9	H12	108.956
H11	C9	H12	108.956

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.341
2	H	0.103
3	H	0.120
4	H	0.120
5	C	-0.116
6	H	0.103
7	H	0.103
8	S	-0.145
9	C	-0.326
10	H	0.123
11	H	0.123
12	H	0.132

	x	y	z	Total
	-0.981	-1.322	0.000	1.646
CHELPG
AIM
ESP

<r²>	141.460
(<r²>)^1/2	11.894

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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