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	hartrees
Energy at 0K	-476.213035
Energy at 298.15K	-476.217518
HF Energy	-475.612222
Nuclear repulsion energy	101.682138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3031	10.30
2	A₁	1510	1437	2.25
3	A₁	1163	1106	1.48
4	A₁	1054	1003	1.26
5	A₁	667	635	19.23
6	A₂	3253	3095	0.00
7	A₂	1205	1147	0.00
8	A₂	899	855	0.00
9	B₁	3266	3108	0.45
10	B₁	965	918	3.06
11	B₁	839	798	0.70
12	B₂	3181	3026	5.28
13	B₂	1484	1412	1.08
14	B₂	1070	1018	21.03
15	B₂	708	673	1.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.737	-0.793
C3	0.000	-0.737	-0.793
H4	-0.911	1.243	-1.066
H5	0.911	1.243	-1.066
H6	0.911	-1.243	-1.066
H7	-0.911	-1.243	-1.066

	S1	C2	C3	H4	H5	H6	H7
S1		1.8105	1.8105	2.4678	2.4678	2.4678	2.4678
C2	1.8105		1.4738	1.0775	1.0775	2.1965	2.1965
C3	1.8105	1.4738		2.1965	2.1965	1.0775	1.0775
H4	2.4678	1.0775	2.1965		1.8222	3.0823	2.4859
H5	2.4678	1.0775	2.1965	1.8222		2.4859	3.0823
H6	2.4678	2.1965	1.0775	3.0823	2.4859		1.8222
H7	2.4678	2.1965	1.0775	2.4859	3.0823	1.8222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.983	S1	C2	H4	115.029
S1	C2	H5	115.029	S1	C3	C2	65.983
S1	C3	H6	115.029	S1	C3	H7	115.029
C2	S1	C3	48.034	C2	C3	H6	118.011
C2	C3	H7	118.011	C3	C2	H4	118.011
C3	C2	H5	118.011	H4	C2	H5	115.463
H6	C3	H7	115.463

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)