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	hartrees
Energy at 0K	-517.313676
Energy at 298.15K	-517.322011
Nuclear repulsion energy	169.127322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3027	6.18
2	A'	3153	3001	21.19
3	A'	3072	2924	21.91
4	A'	3069	2921	11.99
5	A'	3066	2919	58.36
6	A'	1512	1439	4.02
7	A'	1496	1424	0.37
8	A'	1489	1417	15.41
9	A'	1423	1354	6.98
10	A'	1377	1310	1.93
11	A'	1313	1250	28.28
12	A'	1104	1051	3.49
13	A'	1016	967	1.86
14	A'	978	931	7.58
15	A'	752	716	0.94
16	A'	699	665	0.77
17	A'	350	333	1.20
18	A'	197	188	0.69
19	A"	3161	3008	17.84
20	A"	3154	3002	17.83
21	A"	3117	2967	9.60
22	A"	1502	1430	11.72
23	A"	1475	1404	10.71
24	A"	1271	1210	0.01
25	A"	1059	1008	0.09
26	A"	983	935	3.34
27	A"	798	759	3.96
28	A"	250	238	0.11
29	A"	172	164	0.42
30	A"	76	73	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.711	-1.334	0.000
H2	1.850	-2.419	0.000
H3	2.210	-0.930	0.885
H4	2.210	-0.930	-0.885
C5	0.229	-0.995	0.000
H6	-0.260	-1.414	-0.886
H7	-0.260	-1.414	0.886
S8	0.000	0.811	0.000
C9	-1.808	0.888	0.000
H10	-2.228	0.418	-0.893
H11	-2.228	0.418	0.893
H12	-2.087	1.943	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0934	1.0930	1.0930	1.5211	2.1623	2.1623	2.7438	4.1626	4.4027	4.4027	5.0166
H2	1.0934		1.7688	1.7688	2.1580	2.4991	2.4991	3.7217	4.9316	5.0471	5.0471	5.8758
H3	1.0930	1.7688		1.7696	2.1706	3.0766	2.5161	2.9487	4.4981	4.9666	4.6375	5.2437
H4	1.0930	1.7688	1.7696		2.1706	2.5161	3.0766	2.9487	4.4981	4.6375	4.9666	5.2437
C5	1.5211	2.1580	2.1706	2.1706		1.0947	1.0947	1.8196	2.7740	2.9710	2.9710	3.7406
H6	2.1623	2.4991	3.0766	2.5161	1.0947		1.7714	2.4081	2.9124	2.6887	3.2237	3.9232
H7	2.1623	2.4991	2.5161	3.0766	1.0947	1.7714		2.4081	2.9124	3.2237	2.6887	3.9232
S8	2.7438	3.7217	2.9487	2.9487	1.8196	2.4081	2.4081		1.8099	2.4317	2.4317	2.3742
C9	4.1626	4.9316	4.4981	4.4981	2.7740	2.9124	2.9124	1.8099		1.0928	1.0928	1.0911
H10	4.4027	5.0471	4.9666	4.6375	2.9710	2.6887	3.2237	2.4317	1.0928		1.7859	1.7729
H11	4.4027	5.0471	4.6375	4.9666	2.9710	3.2237	2.6887	2.4317	1.0928	1.7859		1.7729
H12	5.0166	5.8758	5.2437	5.2437	3.7406	3.9232	3.9232	2.3742	1.0911	1.7729	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.445	C1	C5	H7	110.445
C1	C5	S8	110.116	H2	C1	H3	107.998
H2	C1	H4	107.998	H2	C1	C5	110.188
H3	C1	H4	108.105	H3	C1	C5	111.214
H4	C1	C5	111.214	C5	S8	C9	99.684
H6	C5	H7	108.016	H6	C5	S8	108.883
H7	C5	S8	108.883	S8	C9	H10	111.398
S8	C9	H11	111.398	S8	C9	H12	107.243
H10	C9	H11	109.598	H10	C9	H12	108.548
H11	C9	H12	108.548

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.667
2	H	0.175
3	H	0.184
4	H	0.184
5	C	-0.263
6	H	0.189
7	H	0.189
8	S	-0.002
9	C	-0.572
10	H	0.191
11	H	0.191
12	H	0.199

	x	y	z	Total
	-1.086	-1.404	0.000	1.775
CHELPG
AIM
ESP

<r²>	138.348
(<r²>)^1/2	11.762

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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