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	hartrees
Energy at 0K	-476.053573
Energy at 298.15K	-476.058026
HF Energy	-475.576742
Nuclear repulsion energy	100.150419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3185	12.29
2	A₁	1506	1506	2.21
3	A₁	1155	1155	2.83
4	A₁	1050	1050	0.47
5	A₁	648	648	23.10
6	A₂	3271	3271	0.00
7	A₂	1201	1201	0.00
8	A₂	896	896	0.00
9	B₁	3286	3286	3.02
10	B₁	960	960	2.52
11	B₁	835	835	0.43
12	B₂	3178	3178	8.72
13	B₂	1471	1471	0.33
14	B₂	1068	1068	21.38
15	B₂	672	672	0.85

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.876
C2	0.000	0.746	-0.808
C3	0.000	-0.746	-0.808
H4	-0.924	1.259	-1.079
H5	0.924	1.259	-1.079
H6	0.924	-1.259	-1.079
H7	-0.924	-1.259	-1.079

	S1	C2	C3	H4	H5	H6	H7
S1		1.8417	1.8417	2.5022	2.5022	2.5022	2.5022
C2	1.8417		1.4928	1.0907	1.0907	2.2246	2.2246
C3	1.8417	1.4928		2.2246	2.2246	1.0907	1.0907
H4	2.5022	1.0907	2.2246		1.8472	3.1231	2.5182
H5	2.5022	1.0907	2.2246	1.8472		2.5182	3.1231
H6	2.5022	2.2246	1.0907	3.1231	2.5182		1.8472
H7	2.5022	2.2246	1.0907	2.5182	3.1231	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.090	S1	C2	H4	114.714
S1	C2	H5	114.714	S1	C3	C2	66.090
S1	C3	H6	114.714	S1	C3	H7	114.714
C2	S1	C3	47.820	C2	C3	H6	118.038
C2	C3	H7	118.038	C3	C2	H4	118.038
C3	C2	H5	118.038	H4	C2	H5	115.732
H6	C3	H7	115.732

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: MP3=FULL/aug-cc-pVDZ

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: MP3=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)