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	hartrees
Energy at 0K	-475.915385
Energy at 298.15K	-475.919935
HF Energy	-475.546612
Nuclear repulsion energy	101.440791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3005	11.04
2	A₁	1587	1470	4.94
3	A₁	1210	1120	3.73
4	A₁	1117	1034	0.45
5	A₁	688	637	28.27
6	A₂	3324	3077	0.00
7	A₂	1256	1163	0.00
8	A₂	964	892	0.00
9	B₁	3337	3089	6.08
10	B₁	1026	949	4.68
11	B₁	879	814	0.42
12	B₂	3239	2999	11.86
13	B₂	1554	1439	0.24
14	B₂	1157	1071	37.85
15	B₂	731	676	1.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.740	-0.791
C3	0.000	-0.740	-0.791
H4	-0.911	1.250	-1.076
H5	0.911	1.250	-1.076
H6	0.911	-1.250	-1.076
H7	-0.911	-1.250	-1.076

	S1	C2	C3	H4	H5	H6	H7
S1		1.8120	1.8120	2.4798	2.4798	2.4798	2.4798
C2	1.8120		1.4797	1.0822	1.0822	2.2069	2.2069
C3	1.8120	1.4797		2.2069	2.2069	1.0822	1.0822
H4	2.4798	1.0822	2.2069		1.8222	3.0935	2.4999
H5	2.4798	1.0822	2.2069	1.8222		2.4999	3.0935
H6	2.4798	2.2069	1.0822	3.0935	2.4999		1.8222
H7	2.4798	2.2069	1.0822	2.4999	3.0935	1.8222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.901	S1	C2	H4	115.611
S1	C2	H5	115.611	S1	C3	C2	65.901
S1	C3	H6	115.611	S1	C3	H7	115.611
C2	S1	C3	48.197	C2	C3	H6	118.122
C2	C3	H7	118.122	C3	C2	H4	118.122
C3	C2	H5	118.122	H4	C2	H5	114.685
H6	C3	H7	114.685

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CISD/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 C2H4S (Thiirane)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)