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	hartrees
Energy at 0K	-516.332831
Energy at 298.15K	-516.341260
HF Energy	-515.769910
Nuclear repulsion energy	169.104290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3015	7.65
2	A'	3187	2992	21.39
3	A'	3112	2921	12.08
4	A'	3110	2919	17.05
5	A'	3108	2918	41.44
6	A'	1565	1469	1.82
7	A'	1556	1460	2.18
8	A'	1545	1450	12.76
9	A'	1477	1386	4.69
10	A'	1440	1352	2.35
11	A'	1372	1288	25.36
12	A'	1135	1065	3.54
13	A'	1043	979	0.45
14	A'	1015	953	7.82
15	A'	775	727	0.73
16	A'	721	677	0.47
17	A'	361	338	1.01
18	A'	209	196	0.62
19	A"	3196	3000	0.37
20	A"	3194	2998	37.98
21	A"	3157	2963	10.75
22	A"	1553	1458	8.12
23	A"	1528	1434	8.73
24	A"	1316	1235	0.02
25	A"	1104	1036	0.38
26	A"	1024	962	3.47
27	A"	822	772	3.79
28	A"	256	240	0.15
29	A"	173	162	0.32
30	A"	78	73	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.715	-1.330	0.000
H2	1.852	-2.415	0.000
H3	2.211	-0.923	0.886
H4	2.211	-0.923	-0.886
C5	0.228	-0.987	0.000
H6	-0.258	-1.409	-0.885
H7	-0.258	-1.409	0.885
S8	0.000	0.817	0.000
C9	-1.811	0.868	0.000
H10	-2.220	0.388	-0.892
H11	-2.220	0.388	0.892
H12	-2.113	1.918	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0941	1.0936	1.0936	1.5260	2.1644	2.1644	2.7482	4.1555	4.3859	4.3859	5.0198
H2	1.0941		1.7722	1.7722	2.1622	2.4993	2.4993	3.7253	4.9191	5.0232	5.0232	5.8726
H3	1.0936	1.7722		1.7721	2.1726	3.0774	2.5165	2.9502	4.4916	4.9517	4.6213	5.2488
H4	1.0936	1.7722	1.7721		2.1726	2.5165	3.0774	2.9502	4.4916	4.6213	4.9517	5.2488
C5	1.5260	2.1622	2.1726	2.1726		1.0948	1.0948	1.8185	2.7571	2.9465	2.9465	3.7304
H6	2.1644	2.4993	3.0774	2.5165	1.0948		1.7706	2.4098	2.8952	2.6606	3.1998	3.9102
H7	2.1644	2.4993	2.5165	3.0774	1.0948	1.7706		2.4098	2.8952	3.1998	2.6606	3.9102
S8	2.7482	3.7253	2.9502	2.9502	1.8185	2.4098	2.4098		1.8120	2.4313	2.4313	2.3819
C9	4.1555	4.9191	4.4916	4.4916	2.7571	2.8952	2.8952	1.8120		1.0930	1.0930	1.0918
H10	4.3859	5.0232	4.9517	4.6213	2.9465	2.6606	3.1998	2.4313	1.0930		1.7847	1.7745
H11	4.3859	5.0232	4.6213	4.9517	2.9465	3.1998	2.6606	2.4313	1.0930	1.7847		1.7745
H12	5.0198	5.8726	5.2488	5.2488	3.7304	3.9102	3.9102	2.3819	1.0918	1.7745	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.259	C1	C5	H7	110.259
C1	C5	S8	110.201	H2	C1	H3	108.204
H2	C1	H4	108.204	H2	C1	C5	110.130
H3	C1	H4	108.232	H3	C1	C5	110.986
H4	C1	C5	110.986	C5	S8	C9	98.824
H6	C5	H7	107.923	H6	C5	S8	109.075
H7	C5	S8	109.075	S8	C9	H10	111.210
S8	C9	H11	111.210	S8	C9	H12	107.625
H10	C9	H11	109.462	H10	C9	H12	108.623
H11	C9	H12	108.623

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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