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	hartrees
Energy at 0K	-476.020264
Energy at 298.15K	-476.024768
HF Energy	-475.582584
Nuclear repulsion energy	100.996803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3001	14.31
2	A₁	1537	1466	3.70
3	A₁	1172	1118	3.74
4	A₁	1089	1038	0.54
5	A₁	666	635	24.31
6	A₂	3229	3079	0.00
7	A₂	1219	1163	0.00
8	A₂	945	901	0.00
9	B₁	3243	3092	9.10
10	B₁	1002	955	10.15
11	B₁	861	821	0.39
12	B₂	3142	2996	13.39
13	B₂	1505	1435	0.79
14	B₂	1123	1071	46.62
15	B₂	694	661	1.51

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.744	-0.795
C3	0.000	-0.744	-0.795
H4	-0.917	1.253	-1.078
H5	0.917	1.253	-1.078
H6	0.917	-1.253	-1.078
H7	-0.917	-1.253	-1.078

	S1	C2	C3	H4	H5	H6	H7
S1		1.8202	1.8202	2.4882	2.4882	2.4882	2.4882
C2	1.8202		1.4877	1.0865	1.0865	2.2156	2.2156
C3	1.8202	1.4877		2.2156	2.2156	1.0865	1.0865
H4	2.4882	1.0865	2.2156		1.8344	3.1057	2.5060
H5	2.4882	1.0865	2.2156	1.8344		2.5060	3.1057
H6	2.4882	2.2156	1.0865	3.1057	2.5060		1.8344
H7	2.4882	2.2156	1.0865	2.5060	3.1057	1.8344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.880	S1	C2	H4	115.411
S1	C2	H5	115.411	S1	C3	C2	65.880
S1	C3	H6	115.411	S1	C3	H7	115.411
C2	S1	C3	48.240	C2	C3	H6	117.945
C2	C3	H7	117.945	C3	C2	H4	117.945
C3	C2	H5	117.945	H4	C2	H5	115.165
H6	C3	H7	115.165

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)