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	hartrees
Energy at 0K	-476.153349
Energy at 298.15K	-476.157847
HF Energy	-475.610895
Nuclear repulsion energy	101.278507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	2962	11.36
2	A₁	1524	1423	2.58
3	A₁	1162	1085	2.06
4	A₁	1069	998	0.85
5	A₁	663	619	22.60
6	A₂	3254	3039	0.00
7	A₂	1216	1136	0.00
8	A₂	919	858	0.00
9	B₁	3268	3051	3.76
10	B₁	979	914	2.92
11	B₁	845	789	0.29
12	B₂	3168	2958	10.19
13	B₂	1496	1397	0.55
14	B₂	1101	1028	24.86
15	B₂	706	659	1.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.865
C2	0.000	0.741	-0.795
C3	0.000	-0.741	-0.795
H4	-0.913	1.248	-1.072
H5	0.913	1.248	-1.072
H6	0.913	-1.248	-1.072
H7	-0.913	-1.248	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8178	1.8178	2.4778	2.4778	2.4778	2.4778
C2	1.8178		1.4820	1.0800	1.0800	2.2056	2.2056
C3	1.8178	1.4820		2.2056	2.2056	1.0800	1.0800
H4	2.4778	1.0800	2.2056		1.8254	3.0919	2.4956
H5	2.4778	1.0800	2.2056	1.8254		2.4956	3.0919
H6	2.4778	2.2056	1.0800	3.0919	2.4956		1.8254
H7	2.4778	2.2056	1.0800	2.4956	3.0919	1.8254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.943	S1	C2	H4	115.154
S1	C2	H5	115.154	S1	C3	C2	65.943
S1	C3	H6	115.154	S1	C3	H7	115.154
C2	S1	C3	48.113	C2	C3	H6	117.985
C2	C3	H7	117.985	C3	C2	H4	117.985
C3	C2	H5	117.985	H4	C2	H5	115.375
H6	C3	H7	115.375

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCD/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/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)