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	hartrees
Energy at 0K	-476.073686
Energy at 298.15K	-476.078141
HF Energy	-475.593004
Nuclear repulsion energy	100.330952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3153	3037
2	A₁	1522	1466
3	A₁	1149	1107
4	A₁	1081	1041
5	A₁	633	610
6	A₂	3238	3119
7	A₂	1208	1163
8	A₂	916	883
9	B₁	3252	3132
10	B₁	973	937
11	B₁	851	820
12	B₂	3150	3034
13	B₂	1494	1439
14	B₂	1110	1069
15	B₂	654	630

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.878
C2	0.000	0.743	-0.808
C3	0.000	-0.743	-0.808
H4	-0.916	1.250	-1.086
H5	0.916	1.250	-1.086
H6	0.916	-1.250	-1.086
H7	-0.916	-1.250	-1.086

	S1	C2	C3	H4	H5	H6	H7
S1		1.8420	1.8420	2.5017	2.5017	2.5017	2.5017
C2	1.8420		1.4851	1.0836	1.0836	2.2108	2.2108
C3	1.8420	1.4851		2.2108	2.2108	1.0836	1.0836
H4	2.5017	1.0836	2.2108		1.8320	3.0998	2.5004
H5	2.5017	1.0836	2.2108	1.8320		2.5004	3.0998
H6	2.5017	2.2108	1.0836	3.0998	2.5004		1.8320
H7	2.5017	2.2108	1.0836	2.5004	3.0998	1.8320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.227	S1	C2	H4	115.067
S1	C2	H5	115.067	S1	C3	C2	66.227
S1	C3	H6	115.067	S1	C3	H7	115.067
C2	S1	C3	47.545	C2	C3	H6	117.939
C2	C3	H7	117.939	C3	C2	H4	117.939
C3	C2	H5	117.939	H4	C2	H5	115.423
H6	C3	H7	115.423

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: QCISD(T)/TZVP

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: QCISD(T)/TZVP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)