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	hartrees
Energy at 0K	-476.119426
Energy at 298.15K	-476.123930
HF Energy	-475.564691
Nuclear repulsion energy	101.483305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3013	9.00
2	A₁	1529	1440	4.40
3	A₁	1174	1105	2.01
4	A₁	1072	1009	0.15
5	A₁	671	632	23.79
6	A₂	3282	3090	0.00
7	A₂	1224	1153	0.00
8	A₂	922	868	0.00
9	B₁	3296	3103	1.73
10	B₁	986	928	3.57
11	B₁	853	803	0.48
12	B₂	3195	3009	7.76
13	B₂	1501	1413	0.26
14	B₂	1104	1040	26.72
15	B₂	716	674	0.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.740	-0.792
C3	0.000	-0.740	-0.792
H4	-0.912	1.250	-1.071
H5	0.912	1.250	-1.071
H6	0.912	-1.250	-1.071
H7	-0.912	-1.250	-1.071

	S1	C2	C3	H4	H5	H6	H7
S1		1.8116	1.8116	2.4758	2.4758	2.4758	2.4758
C2	1.8116		1.4809	1.0814	1.0814	2.2072	2.2072
C3	1.8116	1.4809		2.2072	2.2072	1.0814	1.0814
H4	2.4758	1.0814	2.2072		1.8241	3.0948	2.5001
H5	2.4758	1.0814	2.2072	1.8241		2.5001	3.0948
H6	2.4758	2.2072	1.0814	3.0948	2.5001		1.8241
H7	2.4758	2.2072	1.0814	2.5001	3.0948	1.8241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.875	S1	C2	H4	115.360
S1	C2	H5	115.360	S1	C3	C2	65.875
S1	C3	H6	115.360	S1	C3	H7	115.360
C2	S1	C3	48.250	C2	C3	H6	118.112
C2	C3	H7	118.112	C3	C2	H4	118.112
C3	C2	H5	118.112	H4	C2	H5	114.994
H6	C3	H7	114.994

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)