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	hartrees
Energy at 0K	-476.089198
Energy at 298.15K	-476.093745
HF Energy	-475.613096
Nuclear repulsion energy	101.978114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3237	12.86
2	A₁	1561	1561	3.04
3	A₁	1188	1188	1.71
4	A₁	1095	1095	0.63
5	A₁	675	675	27.83
6	A₂	3318	3318	0.00
7	A₂	1245	1245	0.00
8	A₂	942	942	0.00
9	B₁	3332	3332	3.76
10	B₁	1007	1007	2.97
11	B₁	864	864	0.35
12	B₂	3232	3232	11.23
13	B₂	1532	1532	0.51
14	B₂	1137	1137	26.00
15	B₂	734	734	1.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.857
C2	0.000	0.739	-0.787
C3	0.000	-0.739	-0.787
H4	-0.907	1.243	-1.066
H5	0.907	1.243	-1.066
H6	0.907	-1.243	-1.066
H7	-0.907	-1.243	-1.066

	S1	C2	C3	H4	H5	H6	H7
S1		1.8023	1.8023	2.4622	2.4622	2.4622	2.4622
C2	1.8023		1.4771	1.0746	1.0746	2.1967	2.1967
C3	1.8023	1.4771		2.1967	2.1967	1.0746	1.0746
H4	2.4622	1.0746	2.1967		1.8147	3.0772	2.4851
H5	2.4622	1.0746	2.1967	1.8147		2.4851	3.0772
H6	2.4622	2.1967	1.0746	3.0772	2.4851		1.8147
H7	2.4622	2.1967	1.0746	2.4851	3.0772	1.8147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.809	S1	C2	H4	115.367
S1	C2	H5	115.367	S1	C3	C2	65.809
S1	C3	H6	115.367	S1	C3	H7	115.367
C2	S1	C3	48.383	C2	C3	H6	117.970
C2	C3	H7	117.970	C3	C2	H4	117.970
C3	C2	H5	117.970	H4	C2	H5	115.210
H6	C3	H7	115.210

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CISD/cc-pV(T+d)Z

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/cc-pV(T+d)Z

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)