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	hartrees
Energy at 0K	-31.922996
Energy at 298.15K	-31.931248
Nuclear repulsion energy	69.895610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3023	17.10
2	A'	3087	2992	39.77
3	A'	3021	2929	30.37
4	A'	3017	2925	9.13
5	A'	3016	2924	85.95
6	A'	1515	1468	2.01
7	A'	1499	1453	0.24
8	A'	1493	1447	13.57
9	A'	1421	1377	3.45
10	A'	1371	1329	5.26
11	A'	1299	1259	39.53
12	A'	1084	1051	3.61
13	A'	981	951	1.47
14	A'	965	936	6.01
15	A'	715	693	1.30
16	A'	668	648	1.43
17	A'	337	326	1.00
18	A'	191	185	0.53
19	A"	3101	3006	34.68
20	A"	3095	3000	41.82
21	A"	3061	2968	15.96
22	A"	1505	1459	9.88
23	A"	1482	1437	9.07
24	A"	1262	1223	0.00
25	A"	1041	1010	0.54
26	A"	967	937	2.86
27	A"	787	763	3.50
28	A"	244	236	0.13
29	A"	170	165	0.31
30	A"	80	77	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-1.339	1.603	0.000
H2	-1.158	2.686	0.000
H3	-1.935	1.359	0.888
H4	-1.935	1.359	-0.888
C5	0.000	0.843	0.000
H6	0.590	1.102	-0.889
H7	0.590	1.102	0.889
S8	-0.308	-0.981	0.000
C9	1.431	-1.583	0.000
H10	1.967	-1.248	-0.896
H11	1.967	-1.248	0.896
H12	1.393	-2.677	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0981	1.0969	1.0969	1.5398	2.1821	2.1821	2.7824	4.2217	4.4570	4.4570	5.0776
H2	1.0981		1.7757	1.7757	2.1767	2.5205	2.5205	3.7646	4.9926	5.1039	5.1039	5.9388
H3	1.0969	1.7757		1.7766	2.1903	3.0978	2.5371	2.9851	4.5573	5.0204	4.6925	5.3055
H4	1.0969	1.7757	1.7766		2.1903	2.5371	3.0978	2.9851	4.5573	4.6925	5.0204	5.3055
C5	1.5398	2.1767	2.1903	2.1903		1.0980	1.0980	1.8502	2.8164	3.0077	3.0077	3.7856
H6	2.1821	2.5205	3.0978	2.5371	1.0980		1.7784	2.4370	2.9510	2.7247	3.2575	3.9649
H7	2.1821	2.5205	2.5371	3.0978	1.0980	1.7784		2.4370	2.9510	3.2575	2.7247	3.9649
S8	2.7824	3.7646	2.9851	2.9851	1.8502	2.4370	2.4370		1.8402	2.4598	2.4598	2.4017
C9	4.2217	4.9926	4.5573	4.5573	2.8164	2.9510	2.9510	1.8402		1.0964	1.0964	1.0950
H10	4.4570	5.1039	5.0204	4.6925	3.0077	2.7247	3.2575	2.4598	1.0964		1.7925	1.7816
H11	4.4570	5.1039	4.6925	5.0204	3.0077	3.2575	2.7247	2.4598	1.0964	1.7925		1.7816
H12	5.0776	5.9388	5.3055	5.3055	3.7856	3.9649	3.9649	2.4017	1.0950	1.7816	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.513	C1	C5	H7	110.513
C1	C5	S8	109.989	H2	C1	H3	107.999
H2	C1	H4	107.999	H2	C1	C5	110.082
H3	C1	H4	108.167	H3	C1	C5	111.236
H4	C1	C5	111.236	C5	S8	C9	99.487
H6	C5	H7	108.159	H6	C5	S8	108.808
H7	C5	S8	108.808	S8	C9	H10	111.243
S8	C9	H11	111.243	S8	C9	H12	107.067
H10	C9	H11	109.649	H10	C9	H12	108.772
H11	C9	H12	108.772

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

using model chemistry: B3LYP/CEP-121G*

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	-0.533
2	H	0.169
3	H	0.176
4	H	0.176
5	C	-0.327
6	H	0.172
7	H	0.172
8	S	0.009
9	C	-0.573
10	H	0.181
11	H	0.181
12	H	0.195

	x	y	z	Total
	1.349	0.962	0.000	1.657
CHELPG
AIM
ESP

	x	y	z
x	8.611	-1.228	0.000
y	-1.228	9.614	0.000
z	0.000	0.000	6.637

<r²>	113.110
(<r²>)^1/2	10.635

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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