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	hartrees
Energy at 0K	-476.354080
Energy at 298.15K	-476.358585
HF Energy	-475.605011
Nuclear repulsion energy	101.726589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3194	11.75
2	A₁	1529	1529	2.34
3	A₁	1168	1168	1.60
4	A₁	1069	1069	0.87
5	A₁	669	669	22.58
6	A₂	3278	3278	0.00
7	A₂	1217	1217	0.00
8	A₂	923	923	0.00
9	B₁	3292	3292	1.65
10	B₁	986	986	2.83
11	B₁	848	848	0.57
12	B₂	3189	3189	7.65
13	B₂	1500	1500	0.84
14	B₂	1103	1103	21.92
15	B₂	713	713	1.37

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.859
C2	0.000	0.740	-0.789
C3	0.000	-0.740	-0.789
H4	-0.911	1.245	-1.067
H5	0.911	1.245	-1.067
H6	0.911	-1.245	-1.067
H7	-0.911	-1.245	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.8067	1.8067	2.4679	2.4679	2.4679	2.4679
C2	1.8067		1.4801	1.0782	1.0782	2.2020	2.2020
C3	1.8067	1.4801		2.2020	2.2020	1.0782	1.0782
H4	2.4679	1.0782	2.2020		1.8220	3.0860	2.4907
H5	2.4679	1.0782	2.2020	1.8220		2.4907	3.0860
H6	2.4679	2.2020	1.0782	3.0860	2.4907		1.8220
H7	2.4679	2.2020	1.0782	2.4907	3.0860	1.8220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.820	S1	C2	H4	115.285
S1	C2	H5	115.285	S1	C3	C2	65.820
S1	C3	H6	115.285	S1	C3	H7	115.285
C2	S1	C3	48.361	C2	C3	H6	117.949
C2	C3	H7	117.949	C3	C2	H4	117.949
C3	C2	H5	117.949	H4	C2	H5	115.327
H6	C3	H7	115.327

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)