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	hartrees
Energy at 0K	-476.162797
Energy at 298.15K	-476.167287
HF Energy	-475.612024
Nuclear repulsion energy	101.243606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3032	11.80
2	A₁	1523	1457	2.17
3	A₁	1158	1109	1.88
4	A₁	1065	1019	0.72
5	A₁	660	632	23.31
6	A₂	3250	3110	0.00
7	A₂	1212	1160	0.00
8	A₂	913	874	0.00
9	B₁	3264	3123	1.88
10	B₁	975	933	2.45
11	B₁	842	806	0.56
12	B₂	3164	3028	7.80
13	B₂	1493	1429	0.73
14	B₂	1095	1048	20.97
15	B₂	702	671	1.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.865
C2	0.000	0.741	-0.796
C3	0.000	-0.741	-0.796
H4	-0.914	1.248	-1.070
H5	0.914	1.248	-1.070
H6	0.914	-1.248	-1.070
H7	-0.914	-1.248	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8189	1.8189	2.4771	2.4771	2.4771	2.4771
C2	1.8189		1.4820	1.0804	1.0804	2.2062	2.2062
C3	1.8189	1.4820		2.2062	2.2062	1.0804	1.0804
H4	2.4771	1.0804	2.2062		1.8278	3.0942	2.4966
H5	2.4771	1.0804	2.2062	1.8278		2.4966	3.0942
H6	2.4771	2.2062	1.0804	3.0942	2.4966		1.8278
H7	2.4771	2.2062	1.0804	2.4966	3.0942	1.8278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.958	S1	C2	H4	114.988
S1	C2	H5	114.988	S1	C3	C2	65.958
S1	C3	H6	114.988	S1	C3	H7	114.988
C2	S1	C3	48.084	C2	C3	H6	118.003
C2	C3	H7	118.003	C3	C2	H4	118.003
C3	C2	H5	118.003	H4	C2	H5	115.530
H6	C3	H7	115.530

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCD/aug-cc-pVTZ

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: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)