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	hartrees
Energy at 0K	-476.056259
Energy at 298.15K	-476.060744
HF Energy	-475.593306
Nuclear repulsion energy	100.653476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3032	12.40
2	A₁	1537	1468	4.65
3	A₁	1163	1111	5.39
4	A₁	1092	1043	0.15
5	A₁	645	616	25.29
6	A₂	3257	3112	0.00
7	A₂	1220	1165	0.00
8	A₂	927	885	0.00
9	B₁	3271	3125	8.65
10	B₁	985	941	4.01
11	B₁	859	820	0.05
12	B₂	3170	3028	12.44
13	B₂	1507	1439	0.06
14	B₂	1126	1076	46.90
15	B₂	673	643	1.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.874
C2	0.000	0.741	-0.804
C3	0.000	-0.741	-0.804
H4	-0.914	1.248	-1.083
H5	0.914	1.248	-1.083
H6	0.914	-1.248	-1.083
H7	-0.914	-1.248	-1.083

	S1	C2	C3	H4	H5	H6	H7
S1		1.8345	1.8345	2.4948	2.4948	2.4948	2.4948
C2	1.8345		1.4817	1.0820	1.0820	2.2069	2.2069
C3	1.8345	1.4817		2.2069	2.2069	1.0820	1.0820
H4	2.4948	1.0820	2.2069		1.8278	3.0944	2.4969
H5	2.4948	1.0820	2.2069	1.8278		2.4969	3.0944
H6	2.4948	2.2069	1.0820	3.0944	2.4969		1.8278
H7	2.4948	2.2069	1.0820	2.4969	3.0944	1.8278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.181	S1	C2	H4	115.164
S1	C2	H5	115.164	S1	C3	C2	66.181
S1	C3	H6	115.164	S1	C3	H7	115.164
C2	S1	C3	47.638	C2	C3	H6	117.978
C2	C3	H7	117.978	C3	C2	H4	117.978
C3	C2	H5	117.978	H4	C2	H5	115.278
H6	C3	H7	115.278

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: QCISD/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/TZVP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)