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	hartrees
Energy at 0K	-514.353538
Energy at 298.15K	-514.361613
Nuclear repulsion energy	164.471867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3083	4.19
2	A'	3060	3032	16.33
3	A'	3007	2979	11.78
4	A'	3002	2975	24.47
5	A'	2989	2962	17.60
6	A'	1521	1508	5.04
7	A'	1495	1481	8.24
8	A'	1485	1472	10.81
9	A'	1414	1402	11.43
10	A'	1348	1336	1.06
11	A'	1271	1259	31.16
12	A'	1074	1064	2.86
13	A'	977	968	9.04
14	A'	963	954	9.44
15	A'	650	644	2.66
16	A'	619	613	1.66
17	A'	330	327	1.89
18	A'	175	174	0.89
19	A"	3095	3067	9.01
20	A"	3082	3054	31.87
21	A"	3055	3027	0.30
22	A"	1513	1499	11.22
23	A"	1489	1476	13.12
24	A"	1265	1253	0.42
25	A"	1030	1021	0.04
26	A"	954	945	8.24
27	A"	787	780	7.36
28	A"	237	235	0.09
29	A"	149	148	0.32
30	A"	56	56	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.769	-1.327	0.000
H2	1.949	-2.417	0.000
H3	2.245	-0.893	0.896
H4	2.245	-0.893	-0.896
C5	0.259	-1.044	0.000
H6	-0.228	-1.449	-0.902
H7	-0.228	-1.449	0.902
S8	0.000	0.848	0.000
C9	-1.900	0.855	0.000
H10	-2.274	0.356	-0.907
H11	-2.274	0.356	0.907
H12	-2.203	1.913	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1047	1.1033	1.1033	1.5359	2.1948	2.1948	2.8033	4.2688	4.4727	4.4727	5.1253
H2	1.1047		1.7920	1.7920	2.1769	2.5474	2.5474	3.8021	5.0518	5.1332	5.1332	5.9984
H3	1.1033	1.7920		1.7919	2.1836	3.1078	2.5348	2.9788	4.5869	5.0235	4.6889	5.3345
H4	1.1033	1.7920	1.7919		2.1836	2.5348	3.1078	2.9788	4.5869	4.6889	5.0235	5.3345
C5	1.5359	2.1769	2.1836	2.1836		1.1026	1.1026	1.9098	2.8758	3.0338	3.0338	3.8476
H6	2.1948	2.5474	3.1078	2.5348	1.1026		1.8043	2.4787	2.9867	2.7292	3.2743	4.0021
H7	2.1948	2.5474	2.5348	3.1078	1.1026	1.8043		2.4787	2.9867	3.2743	2.7292	4.0021
S8	2.8033	3.8021	2.9788	2.9788	1.9098	2.4787	2.4787		1.9000	2.4975	2.4975	2.4466
C9	4.2688	5.0518	4.5869	4.5869	2.8758	2.9867	2.9867	1.9000		1.1007	1.1007	1.0999
H10	4.4727	5.1332	5.0235	4.6889	3.0338	2.7292	3.2743	2.4975	1.1007		1.8139	1.8026
H11	4.4727	5.1332	4.6889	5.0235	3.0338	3.2743	2.7292	2.4975	1.1007	1.8139		1.8026
H12	5.1253	5.9984	5.3345	5.3345	3.8476	4.0021	4.0021	2.4466	1.0999	1.8026	1.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.522	C1	C5	H7	111.522
C1	C5	S8	108.407	H2	C1	H3	108.511
H2	C1	H4	108.511	H2	C1	C5	109.985
H3	C1	H4	108.596	H3	C1	C5	110.589
H4	C1	C5	110.589	C5	S8	C9	98.023
H6	C5	H7	109.813	H6	C5	S8	107.707
H7	C5	S8	107.707	S8	C9	H10	109.782
S8	C9	H11	109.782	S8	C9	H12	106.204
H10	C9	H11	110.959	H10	C9	H12	110.001
H11	C9	H12	110.001

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

using model chemistry: PBEPBE/3-21G

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	-0.605
2	H	0.216
3	H	0.224
4	H	0.224
5	C	-0.638
6	H	0.235
7	H	0.235
8	S	0.232
9	C	-0.839
10	H	0.234
11	H	0.234
12	H	0.246

	x	y	z
x	8.317	-1.316	0.000
y	-1.316	7.711	0.000
z	0.000	0.000	5.248

<r²>	144.281
(<r²>)^1/2	12.012

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

using model chemistry: PBEPBE/3-21G

States and conformations

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