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	hartrees
Energy at 0K	-517.299968
Energy at 298.15K	-517.308305
Nuclear repulsion energy	169.117521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3022	6.48
2	A'	3162	2998	21.53
3	A'	3083	2924	19.83
4	A'	3079	2919	16.09
5	A'	3077	2918	46.95
6	A'	1537	1458	2.74
7	A'	1522	1443	0.06
8	A'	1515	1437	15.71
9	A'	1444	1370	5.04
10	A'	1399	1326	2.48
11	A'	1329	1260	30.39
12	A'	1114	1057	3.75
13	A'	1023	970	1.22
14	A'	989	938	9.76
15	A'	756	716	1.00
16	A'	702	665	0.84
17	A'	349	331	1.13
18	A'	196	186	0.72
19	A"	3169	3006	20.53
20	A"	3162	2998	18.16
21	A"	3125	2963	11.64
22	A"	1527	1448	9.33
23	A"	1502	1425	9.62
24	A"	1288	1221	0.08
25	A"	1072	1017	0.32
26	A"	996	944	4.90
27	A"	805	763	4.84
28	A"	252	239	0.17
29	A"	172	163	0.36
30	A"	77	73	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.712	-1.331	0.000
H2	1.854	-2.416	0.000
H3	2.209	-0.925	0.885
H4	2.209	-0.925	-0.885
C5	0.229	-0.995	0.000
H6	-0.259	-1.416	-0.885
H7	-0.259	-1.416	0.885
S8	0.000	0.810	0.000
C9	-1.809	0.887	0.000
H10	-2.229	0.415	-0.893
H11	-2.229	0.415	0.893
H12	-2.089	1.942	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0940	1.0935	1.0935	1.5211	2.1628	2.1628	2.7419	4.1613	4.4018	4.4018	5.0165
H2	1.0940		1.7702	1.7702	2.1587	2.4999	2.4999	3.7210	4.9317	5.0475	5.0475	5.8770
H3	1.0935	1.7702		1.7705	2.1704	3.0772	2.5167	2.9453	4.4954	4.9648	4.6355	5.2420
H4	1.0935	1.7702	1.7705		2.1704	2.5167	3.0772	2.9453	4.4954	4.6355	4.9648	5.2420
C5	1.5211	2.1587	2.1704	2.1704		1.0951	1.0951	1.8198	2.7735	2.9705	2.9705	3.7415
H6	2.1628	2.4999	3.0772	2.5167	1.0951		1.7710	2.4098	2.9132	2.6890	3.2238	3.9252
H7	2.1628	2.4999	2.5167	3.0772	1.0951	1.7710		2.4098	2.9132	3.2238	2.6890	3.9252
S8	2.7419	3.7210	2.9453	2.9453	1.8198	2.4098	2.4098		1.8103	2.4330	2.4330	2.3761
C9	4.1613	4.9317	4.4954	4.4954	2.7735	2.9132	2.9132	1.8103		1.0935	1.0935	1.0918
H10	4.4018	5.0475	4.9648	4.6355	2.9705	2.6890	3.2238	2.4330	1.0935		1.7856	1.7740
H11	4.4018	5.0475	4.6355	4.9648	2.9705	3.2238	2.6890	2.4330	1.0935	1.7856		1.7740
H12	5.0165	5.8770	5.2420	5.2420	3.7415	3.9252	3.9252	2.3761	1.0918	1.7740	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.465	C1	C5	H7	110.465
C1	C5	S8	109.992	H2	C1	H3	108.043
H2	C1	H4	108.043	H2	C1	C5	110.206
H3	C1	H4	108.102	H3	C1	C5	111.164
H4	C1	C5	111.164	C5	S8	C9	99.640
H6	C5	H7	107.915	H6	C5	S8	108.977
H7	C5	S8	108.977	S8	C9	H10	111.431
S8	C9	H11	111.431	S8	C9	H12	107.317
H10	C9	H11	109.464	H10	C9	H12	108.546
H11	C9	H12	108.546

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

using model chemistry: mPW1PW91/6-31G*

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	-0.532
2	H	0.181
3	H	0.191
4	H	0.191
5	C	-0.464
6	H	0.194
7	H	0.194
8	S	0.107
9	C	-0.672
10	H	0.200
11	H	0.200
12	H	0.210

	x	y	z	Total
	-1.068	-1.385	0.000	1.749
CHELPG
AIM
ESP

<r²>	137.930
(<r²>)^1/2	11.744

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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