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	hartrees
Energy at 0K	-476.153828
Energy at 298.15K	-476.158305
HF Energy	-475.607493
Nuclear repulsion energy	101.357098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3167	12.68
2	A₁	1522	1522	3.14
3	A₁	1154	1154	1.93
4	A₁	1064	1064	0.53
5	A₁	651	651	24.10
6	A₂	3247	3247	0.00
7	A₂	1209	1209	0.00
8	A₂	918	918	0.00
9	B₁	3262	3262	4.43
10	B₁	979	979	3.30
11	B₁	844	844	0.27
12	B₂	3161	3161	10.66
13	B₂	1495	1495	0.33
14	B₂	1097	1097	27.15
15	B₂	698	698	0.98

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.742	-0.793
C3	0.000	-0.742	-0.793
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		1.8147	1.8147	2.4767	2.4767	2.4767	2.4767
C2	1.8147		1.4842	1.0801	1.0801	2.2070	2.2070
C3	1.8147	1.4842		2.2070	2.2070	1.0801	1.0801
H4	2.4767	1.0801	2.2070		1.8255	3.0921	2.4958
H5	2.4767	1.0801	2.2070	1.8255		2.4958	3.0921
H6	2.4767	2.2070	1.0801	3.0921	2.4958		1.8255
H7	2.4767	2.2070	1.0801	2.4958	3.0921	1.8255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.862	S1	C2	H4	115.285
S1	C2	H5	115.285	S1	C3	C2	65.862
S1	C3	H6	115.285	S1	C3	H7	115.285
C2	S1	C3	48.277	C2	C3	H6	117.922
C2	C3	H7	117.922	C3	C2	H4	117.922
C3	C2	H5	117.922	H4	C2	H5	115.348
H6	C3	H7	115.348

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: QCISD/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: QCISD/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)