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	hartrees
Energy at 0K	-514.834445
Energy at 298.15K	-514.842753
Nuclear repulsion energy	167.707653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3020	6.85
2	A'	3122	3004	20.87
3	A'	3058	2942	17.14
4	A'	3053	2937	18.10
5	A'	3050	2934	33.22
6	A'	1570	1511	4.02
7	A'	1552	1493	5.97
8	A'	1543	1485	13.25
9	A'	1465	1409	7.40
10	A'	1419	1365	0.75
11	A'	1335	1284	23.55
12	A'	1111	1069	3.61
13	A'	1007	969	13.94
14	A'	975	938	0.32
15	A'	705	678	0.80
16	A'	666	641	0.82
17	A'	351	338	1.25
18	A'	196	188	0.67
19	A"	3132	3013	24.31
20	A"	3121	3003	18.12
21	A"	3094	2976	7.29
22	A"	1562	1503	10.17
23	A"	1540	1481	11.07
24	A"	1309	1259	0.21
25	A"	1083	1042	0.05
26	A"	1006	968	7.05
27	A"	821	789	6.15
28	A"	240	231	0.14
29	A"	172	165	0.34
30	A"	75	72	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.734	-1.338	0.000
H2	1.878	-2.424	0.000
H3	2.220	-0.923	0.889
H4	2.220	-0.923	-0.889
C5	0.228	-1.006	0.000
H6	-0.253	-1.427	-0.890
H7	-0.253	-1.427	0.890
S8	0.000	0.819	0.000
C9	-1.831	0.888	0.000
H10	-2.241	0.410	-0.895
H11	-2.241	0.410	0.895
H12	-2.116	1.944	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0953	1.0947	1.0947	1.5424	2.1795	2.1795	2.7673	4.2031	4.4341	4.4341	5.0587
H2	1.0953		1.7774	1.7774	2.1754	2.5157	2.5157	3.7470	4.9725	5.0795	5.0795	5.9182
H3	1.0947	1.7774		1.7775	2.1833	3.0880	2.5245	2.9584	4.5258	4.9864	4.6564	5.2733
H4	1.0947	1.7774	1.7775		2.1833	2.5245	3.0880	2.9584	4.5258	4.6564	4.9864	5.2733
C5	1.5424	2.1754	2.1833	2.1833		1.0954	1.0954	1.8392	2.7979	2.9839	2.9839	3.7677
H6	2.1795	2.5157	3.0880	2.5245	1.0954		1.7793	2.4285	2.9392	2.7067	3.2420	3.9523
H7	2.1795	2.5157	2.5245	3.0880	1.0954	1.7793		2.4285	2.9392	3.2420	2.7067	3.9523
S8	2.7673	3.7470	2.9584	2.9584	1.8392	2.4285	2.4285		1.8324	2.4476	2.4476	2.3962
C9	4.2031	4.9725	4.5258	4.5258	2.7979	2.9392	2.9392	1.8324		1.0942	1.0942	1.0935
H10	4.4341	5.0795	4.9864	4.6564	2.9839	2.7067	3.2420	2.4476	1.0942		1.7898	1.7802
H11	4.4341	5.0795	4.6564	4.9864	2.9839	3.2420	2.7067	2.4476	1.0942	1.7898		1.7802
H12	5.0587	5.9182	5.2733	5.2733	3.7677	3.9523	3.9523	2.3962	1.0935	1.7802	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.279	C1	C5	H7	110.279
C1	C5	S8	109.527	H2	C1	H3	108.508
H2	C1	H4	108.508	H2	C1	C5	109.965
H3	C1	H4	108.557	H3	C1	C5	110.621
H4	C1	C5	110.621	C5	S8	C9	99.287
H6	C5	H7	108.618	H6	C5	S8	109.054
H7	C5	S8	109.054	S8	C9	H10	110.978
S8	C9	H11	110.978	S8	C9	H12	107.244
H10	C9	H11	109.733	H10	C9	H12	108.917
H11	C9	H12	108.917

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

using model chemistry: B3LYP/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	-0.575
2	H	0.199
3	H	0.207
4	H	0.207
5	C	-0.538
6	H	0.211
7	H	0.211
8	S	0.164
9	C	-0.730
10	H	0.211
11	H	0.211
12	H	0.221

	x	y	z	Total
	-0.986	-1.327	0.000	1.653
CHELPG
AIM
ESP

	x	y	z
x	7.854	-1.173	0.000
y	-1.173	7.423	0.000
z	0.000	0.000	5.374

<r²>	140.103
(<r²>)^1/2	11.837

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

using model chemistry: B3LYP/3-21G*

States and conformations

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