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	hartrees
Energy at 0K	-476.145690
Energy at 298.15K	-476.150180
HF Energy	-475.604806
Nuclear repulsion energy	101.460026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	2978	13.50
2	A₁	1523	1436	2.75
3	A₁	1158	1092	1.66
4	A₁	1064	1004	0.55
5	A₁	659	622	23.85
6	A₂	3239	3055	0.00
7	A₂	1212	1143	0.00
8	A₂	918	866	0.00
9	B₁	3253	3068	2.62
10	B₁	980	925	2.68
11	B₁	843	795	0.48
12	B₂	3153	2973	9.47
13	B₂	1494	1409	0.57
14	B₂	1099	1037	22.04
15	B₂	704	664	1.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.742	-0.791
C3	0.000	-0.742	-0.791
H4	-0.913	1.249	-1.070
H5	0.913	1.249	-1.070
H6	0.913	-1.249	-1.070
H7	-0.913	-1.249	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8113	1.8113	2.4750	2.4750	2.4750	2.4750
C2	1.8113		1.4832	1.0816	1.0816	2.2081	2.2081
C3	1.8113	1.4832		2.2081	2.2081	1.0816	1.0816
H4	2.4750	1.0816	2.2081		1.8268	3.0950	2.4984
H5	2.4750	1.0816	2.2081	1.8268		2.4984	3.0950
H6	2.4750	2.2081	1.0816	3.0950	2.4984		1.8268
H7	2.4750	2.2081	1.0816	2.4984	3.0950	1.8268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.830	S1	C2	H4	115.309
S1	C2	H5	115.309	S1	C3	C2	65.830
S1	C3	H6	115.309	S1	C3	H7	115.309
C2	S1	C3	48.340	C2	C3	H6	117.990
C2	C3	H7	117.990	C3	C2	H4	117.990
C3	C2	H5	117.990	H4	C2	H5	115.239
H6	C3	H7	115.239

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD/6-311+G(3df,2p)

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: CCSD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)