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	hartrees
Energy at 0K	-473.564005
Energy at 298.15K	-473.568514
HF Energy	-473.262302
Nuclear repulsion energy	100.630725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3001	6.81
2	A₁	1585	1475	3.65
3	A₁	1172	1090	0.05
4	A₁	1082	1007	3.87
5	A₁	631	587	24.40
6	A₂	3301	3072	0.00
7	A₂	1261	1173	0.00
8	A₂	947	882	0.00
9	B₁	3318	3087	3.81
10	B₁	1024	953	4.12
11	B₁	899	836	1.27
12	B₂	3218	2995	7.26
13	B₂	1570	1461	1.79
14	B₂	1181	1099	42.23
15	B₂	695	646	0.92

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.869
C2	0.000	0.751	-0.797
C3	0.000	-0.751	-0.797
H4	-0.913	1.255	-1.084
H5	0.913	1.255	-1.084
H6	0.913	-1.255	-1.084
H7	-0.913	-1.255	-1.084

	S1	C2	C3	H4	H5	H6	H7
S1		1.8281	1.8281	2.4947	2.4947	2.4947	2.4947
C2	1.8281		1.5028	1.0814	1.0814	2.2228	2.2228
C3	1.8281	1.5028		2.2228	2.2228	1.0814	1.0814
H4	2.4947	1.0814	2.2228		1.8263	3.1038	2.5096
H5	2.4947	1.0814	2.2228	1.8263		2.5096	3.1038
H6	2.4947	2.2228	1.0814	3.1038	2.5096		1.8263
H7	2.4947	2.2228	1.0814	2.5096	3.1038	1.8263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.731	S1	C2	H4	115.662
S1	C2	H5	115.662	S1	C3	C2	65.731
S1	C3	H6	115.662	S1	C3	H7	115.662
C2	S1	C3	48.539	C2	C3	H6	117.741
C2	C3	H7	117.741	C3	C2	H4	117.741
C3	C2	H5	117.741	H4	C2	H5	115.216
H6	C3	H7	115.216

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CID/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: CID/3-21G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)