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	hartrees
Energy at 0K	-476.178676
Energy at 298.15K	-476.183120
HF Energy	-475.607212
Nuclear repulsion energy	101.033299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3147	3147
2	A₁	1504	1504
3	A₁	1139	1139
4	A₁	1050	1050
5	A₁	640	640
6	A₂	3229	3229
7	A₂	1194	1194
8	A₂	906	906
9	B₁	3244	3244
10	B₁	964	964
11	B₁	834	834
12	B₂	3142	3142
13	B₂	1479	1479
14	B₂	1075	1075
15	B₂	679	679

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.744	-0.797
C3	0.000	-0.744	-0.797
H4	-0.915	1.250	-1.073
H5	0.915	1.250	-1.073
H6	0.915	-1.250	-1.073
H7	-0.915	-1.250	-1.073

	S1	C2	C3	H4	H5	H6	H7
S1		1.8224	1.8224	2.4825	2.4825	2.4825	2.4825
C2	1.8224		1.4872	1.0817	1.0817	2.2109	2.2109
C3	1.8224	1.4872		2.2109	2.2109	1.0817	1.0817
H4	2.4825	1.0817	2.2109		1.8303	3.0984	2.5000
H5	2.4825	1.0817	2.2109	1.8303		2.5000	3.0984
H6	2.4825	2.2109	1.0817	3.0984	2.5000		1.8303
H7	2.4825	2.2109	1.0817	2.5000	3.0984	1.8303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.918	S1	C2	H4	115.088
S1	C2	H5	115.088	S1	C3	C2	65.918
S1	C3	H6	115.088	S1	C3	H7	115.088
C2	S1	C3	48.164	C2	C3	H6	117.915
C2	C3	H7	117.915	C3	C2	H4	117.915
C3	C2	H5	117.915	H4	C2	H5	115.557
H6	C3	H7	115.557

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD(T)/Def2TZVPP

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(T)/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)