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	hartrees
Energy at 0K	-476.222608
Energy at 298.15K	-476.227118
HF Energy	-475.611111
Nuclear repulsion energy	101.615666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	2997	10.51
2	A₁	1533	1430	2.47
3	A₁	1170	1091	1.89
4	A₁	1074	1002	1.12
5	A₁	668	623	21.77
6	A₂	3277	3056	0.00
7	A₂	1223	1140	0.00
8	A₂	921	859	0.00
9	B₁	3292	3070	2.73
10	B₁	985	918	3.07
11	B₁	851	793	0.34
12	B₂	3209	2993	8.96
13	B₂	1506	1405	0.71
14	B₂	1106	1031	25.40
15	B₂	712	664	1.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.739	-0.793
C3	0.000	-0.739	-0.793
H4	-0.909	1.242	-1.067
H5	0.909	1.242	-1.067
H6	0.909	-1.242	-1.067
H7	-0.909	-1.242	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.8128	1.8128	2.4676	2.4676	2.4676	2.4676
C2	1.8128		1.4787	1.0740	1.0740	2.1967	2.1967
C3	1.8128	1.4787		2.1967	2.1967	1.0740	1.0740
H4	2.4676	1.0740	2.1967		1.8178	3.0775	2.4833
H5	2.4676	1.0740	2.1967	1.8178		2.4833	3.0775
H6	2.4676	2.1967	1.0740	3.0775	2.4833		1.8178
H7	2.4676	2.1967	1.0740	2.4833	3.0775	1.8178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.929	S1	C2	H4	115.061
S1	C2	H5	115.061	S1	C3	C2	65.929
S1	C3	H6	115.061	S1	C3	H7	115.061
C2	S1	C3	48.141	C2	C3	H6	117.884
C2	C3	H7	117.884	C3	C2	H4	117.884
C3	C2	H5	117.884	H4	C2	H5	115.626
H6	C3	H7	115.626

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: MP3=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)