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	hartrees
Energy at 0K	-473.397844
Energy at 298.15K	-473.402171
HF Energy	-473.155856
Nuclear repulsion energy	96.604169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3067	2.50
2	A₁	1560	1489	3.01
3	A₁	1119	1068	0.10
4	A₁	1076	1027	5.40
5	A₁	558	533	17.23
6	A₂	3303	3153	0.00
7	A₂	1254	1196	0.00
8	A₂	844	806	0.00
9	B₁	3321	3170	1.53
10	B₁	915	874	1.28
11	B₁	873	833	4.20
12	B₂	3208	3062	2.72
13	B₂	1542	1472	4.57
14	B₂	1101	1051	39.82
15	B₂	562	537	0.70

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.937
C2	0.000	0.744	-0.874
C3	0.000	-0.744	-0.874
H4	-0.920	1.258	-1.123
H5	0.920	1.258	-1.123
H6	0.920	-1.258	-1.123
H7	-0.920	-1.258	-1.123

	S1	C2	C3	H4	H5	H6	H7
S1		1.9578	1.9578	2.5825	2.5825	2.5825	2.5825
C2	1.9578		1.4883	1.0826	1.0826	2.2172	2.2172
C3	1.9578	1.4883		2.2172	2.2172	1.0826	1.0826
H4	2.5825	1.0826	2.2172		1.8402	3.1167	2.5154
H5	2.5825	1.0826	2.2172	1.8402		2.5154	3.1167
H6	2.5825	2.2172	1.0826	3.1167	2.5154		1.8402
H7	2.5825	2.2172	1.0826	2.5154	3.1167	1.8402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.661	S1	C2	H4	113.118
S1	C2	H5	113.118	S1	C3	C2	67.661
S1	C3	H6	113.118	S1	C3	H7	113.118
C2	S1	C3	44.679	C2	C3	H6	118.318
C2	C3	H7	118.318	C3	C2	H4	118.318
C3	C2	H5	118.318	H4	C2	H5	116.396
H6	C3	H7	116.396

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: MP2/3-21G

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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All results from a given calculation for C2H4S (Thiirane)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)