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	hartrees
Energy at 0K	-476.354854
Energy at 298.15K	-476.359354
HF Energy	-475.604956
Nuclear repulsion energy	101.706555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3169	13.45
2	A₁	1526	1526	2.57
3	A₁	1166	1166	1.68
4	A₁	1067	1067	0.61
5	A₁	664	664	23.49
6	A₂	3250	3250	0.00
7	A₂	1214	1214	0.00
8	A₂	921	921	0.00
9	B₁	3264	3264	2.46
10	B₁	984	984	2.77
11	B₁	846	846	0.52
12	B₂	3164	3164	9.30
13	B₂	1497	1497	0.70
14	B₂	1104	1104	22.27
15	B₂	710	710	1.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.859
C2	0.000	0.740	-0.789
C3	0.000	-0.740	-0.789
H4	-0.912	1.247	-1.069
H5	0.912	1.247	-1.069
H6	0.912	-1.247	-1.069
H7	-0.912	-1.247	-1.069

	S1	C2	C3	H4	H5	H6	H7
S1		1.8063	1.8063	2.4700	2.4700	2.4700	2.4700
C2	1.8063		1.4795	1.0800	1.0800	2.2036	2.2036
C3	1.8063	1.4795		2.2036	2.2036	1.0800	1.0800
H4	2.4700	1.0800	2.2036		1.8234	3.0891	2.4935
H5	2.4700	1.0800	2.2036	1.8234		2.4935	3.0891
H6	2.4700	2.2036	1.0800	3.0891	2.4935		1.8234
H7	2.4700	2.2036	1.0800	2.4935	3.0891	1.8234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.823	S1	C2	H4	115.369
S1	C2	H5	115.369	S1	C3	C2	65.823
S1	C3	H6	115.369	S1	C3	H7	115.369
C2	S1	C3	48.353	C2	C3	H6	117.997
C2	C3	H7	117.997	C3	C2	H4	117.997
C3	C2	H5	117.997	H4	C2	H5	115.164
H6	C3	H7	115.164

All results from a given calculation for C₂H₄S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)