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	hartrees
Energy at 0K	-476.222886
Energy at 298.15K	-476.227389
HF Energy	-475.611095
Nuclear repulsion energy	101.581554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3022	12.28
2	A₁	1531	1451	2.75
3	A₁	1167	1107	2.00
4	A₁	1073	1018	0.79
5	A₁	662	628	22.98
6	A₂	3247	3079	0.00
7	A₂	1220	1157	0.00
8	A₂	919	872	0.00
9	B₁	3262	3093	3.74
10	B₁	983	932	3.02
11	B₁	848	804	0.31
12	B₂	3182	3017	10.75
13	B₂	1504	1426	0.57
14	B₂	1107	1050	25.77
15	B₂	707	671	0.98

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.738	-0.793
C3	0.000	-0.738	-0.793
H4	-0.908	1.244	-1.070
H5	0.908	1.244	-1.070
H6	0.908	-1.244	-1.070
H7	-0.908	-1.244	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8124	1.8124	2.4712	2.4712	2.4712	2.4712
C2	1.8124		1.4767	1.0761	1.0761	2.1982	2.1982
C3	1.8124	1.4767		2.1982	2.1982	1.0761	1.0761
H4	2.4712	1.0761	2.1982		1.8170	3.0810	2.4882
H5	2.4712	1.0761	2.1982	1.8170		2.4882	3.0810
H6	2.4712	2.1982	1.0761	3.0810	2.4882		1.8170
H7	2.4712	2.1982	1.0761	2.4882	3.0810	1.8170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.960	S1	C2	H4	115.250
S1	C2	H5	115.250	S1	C3	C2	65.960
S1	C3	H6	115.250	S1	C3	H7	115.250
C2	S1	C3	48.080	C2	C3	H6	118.037
C2	C3	H7	118.037	C3	C2	H4	118.037
C3	C2	H5	118.037	H4	C2	H5	115.189
H6	C3	H7	115.189

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)