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	hartrees
Energy at 0K	-476.043829
Energy at 298.15K	-476.048266
HF Energy	-475.576455
Nuclear repulsion energy	99.973263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3039	14.21
2	A₁	1501	1446	2.54
3	A₁	1150	1108	3.01
4	A₁	1045	1006	0.22
5	A₁	639	616	24.41
6	A₂	3240	3121	0.00
7	A₂	1197	1153	0.00
8	A₂	894	861	0.00
9	B₁	3254	3135	3.98
10	B₁	956	921	2.47
11	B₁	830	800	0.36
12	B₂	3148	3033	10.56
13	B₂	1467	1413	0.20
14	B₂	1064	1025	21.94
15	B₂	662	638	0.57

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.878
C2	0.000	0.747	-0.810
C3	0.000	-0.747	-0.810
H4	-0.926	1.262	-1.081
H5	0.926	1.262	-1.081
H6	0.926	-1.262	-1.081
H7	-0.926	-1.262	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8451	1.8451	2.5073	2.5073	2.5073	2.5073
C2	1.8451		1.4934	1.0935	1.0935	2.2280	2.2280
C3	1.8451	1.4934		2.2280	2.2280	1.0935	1.0935
H4	2.5073	1.0935	2.2280		1.8512	3.1295	2.5232
H5	2.5073	1.0935	2.2280	1.8512		2.5232	3.1295
H6	2.5073	2.2280	1.0935	3.1295	2.5232		1.8512
H7	2.5073	2.2280	1.0935	2.5232	3.1295	1.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.128	S1	C2	H4	114.701
S1	C2	H5	114.701	S1	C3	C2	66.128
S1	C3	H6	114.701	S1	C3	H7	114.701
C2	S1	C3	47.745	C2	C3	H6	118.091
C2	C3	H7	118.091	C3	C2	H4	118.091
C3	C2	H5	118.091	H4	C2	H5	115.655
H6	C3	H7	115.655

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)