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	hartrees
Energy at 0K	-476.074801
Energy at 298.15K	-476.079353
HF Energy	-475.605098
Nuclear repulsion energy	102.109867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	2987	13.01
2	A₁	1564	1445	2.68
3	A₁	1191	1100	1.48
4	A₁	1096	1013	0.55
5	A₁	683	631	27.79
6	A₂	3316	3064	0.00
7	A₂	1244	1150	0.00
8	A₂	944	872	0.00
9	B₁	3330	3077	1.91
10	B₁	1010	934	2.60
11	B₁	864	799	0.59
12	B₂	3227	2982	8.68
13	B₂	1533	1417	0.76
14	B₂	1140	1054	22.82
15	B₂	740	684	1.21

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.855
C2	0.000	0.738	-0.785
C3	0.000	-0.738	-0.785
H4	-0.908	1.243	-1.064
H5	0.908	1.243	-1.064
H6	0.908	-1.243	-1.064
H7	-0.908	-1.243	-1.064

	S1	C2	C3	H4	H5	H6	H7
S1		1.7984	1.7984	2.4601	2.4601	2.4601	2.4601
C2	1.7984		1.4764	1.0754	1.0754	2.1970	2.1970
C3	1.7984	1.4764		2.1970	2.1970	1.0754	1.0754
H4	2.4601	1.0754	2.1970		1.8151	3.0781	2.4860
H5	2.4601	1.0754	2.1970	1.8151		2.4860	3.0781
H6	2.4601	2.1970	1.0754	3.0781	2.4860		1.8151
H7	2.4601	2.1970	1.0754	2.4860	3.0781	1.8151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.765	S1	C2	H4	115.441
S1	C2	H5	115.441	S1	C3	C2	65.765
S1	C3	H6	115.441	S1	C3	H7	115.441
C2	S1	C3	48.470	C2	C3	H6	117.995
C2	C3	H7	117.995	C3	C2	H4	117.995
C3	C2	H5	117.995	H4	C2	H5	115.109
H6	C3	H7	115.109

All results from a given calculation for C₂H₄S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)