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	hartrees
Energy at 0K	-476.146464
Energy at 298.15K	-476.150949
HF Energy	-475.604782
Nuclear repulsion energy	101.415513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3008	13.77
2	A₁	1522	1451	2.86
3	A₁	1156	1103	1.69
4	A₁	1063	1014	0.50
5	A₁	656	625	24.29
6	A₂	3237	3087	0.00
7	A₂	1211	1155	0.00
8	A₂	917	875	0.00
9	B₁	3250	3100	2.78
10	B₁	979	934	2.69
11	B₁	842	803	0.47
12	B₂	3150	3004	9.72
13	B₂	1493	1424	0.54
14	B₂	1098	1047	22.14
15	B₂	701	669	0.97

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.742	-0.792
C3	0.000	-0.742	-0.792
H4	-0.914	1.250	-1.071
H5	0.914	1.250	-1.071
H6	0.914	-1.250	-1.071
H7	-0.914	-1.250	-1.071

	S1	C2	C3	H4	H5	H6	H7
S1		1.8125	1.8125	2.4759	2.4759	2.4759	2.4759
C2	1.8125		1.4833	1.0818	1.0818	2.2084	2.2084
C3	1.8125	1.4833		2.2084	2.2084	1.0818	1.0818
H4	2.4759	1.0818	2.2084		1.8272	3.0958	2.4991
H5	2.4759	1.0818	2.2084	1.8272		2.4991	3.0958
H6	2.4759	2.2084	1.0818	3.0958	2.4991		1.8272
H7	2.4759	2.2084	1.0818	2.4991	3.0958	1.8272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.846	S1	C2	H4	115.283
S1	C2	H5	115.283	S1	C3	C2	65.846
S1	C3	H6	115.283	S1	C3	H7	115.283
C2	S1	C3	48.307	C2	C3	H6	118.004
C2	C3	H7	118.004	C3	C2	H4	118.004
C3	C2	H5	118.004	H4	C2	H5	115.243
H6	C3	H7	115.243

All results from a given calculation for C₂H₄S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)