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	hartrees
Energy at 0K	-476.086950
Energy at 298.15K	-476.091494
HF Energy	-475.611144
Nuclear repulsion energy	101.802418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3011	12.42
2	A₁	1562	1452	2.92
3	A₁	1190	1106	2.00
4	A₁	1096	1019	0.57
5	A₁	674	627	28.28
6	A₂	3319	3086	0.00
7	A₂	1246	1159	0.00
8	A₂	941	875	0.00
9	B₁	3333	3099	3.59
10	B₁	1004	934	2.92
11	B₁	864	803	0.35
12	B₂	3233	3006	10.91
13	B₂	1532	1424	0.57
14	B₂	1136	1056	26.13
15	B₂	729	678	0.94

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
C2	0.000	0.738	-0.791
C3	0.000	-0.738	-0.791
H4	-0.908	1.243	-1.067
H5	0.908	1.243	-1.067
H6	0.908	-1.243	-1.067
H7	-0.908	-1.243	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.8078	1.8078	2.4655	2.4655	2.4655	2.4655
C2	1.8078		1.4758	1.0745	1.0745	2.1960	2.1960
C3	1.8078	1.4758		2.1960	2.1960	1.0745	1.0745
H4	2.4655	1.0745	2.1960		1.8150	3.0777	2.4855
H5	2.4655	1.0745	2.1960	1.8150		2.4855	3.0777
H6	2.4655	2.1960	1.0745	3.0777	2.4855		1.8150
H7	2.4655	2.1960	1.0745	2.4855	3.0777	1.8150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.910	S1	C2	H4	115.225
S1	C2	H5	115.225	S1	C3	C2	65.910
S1	C3	H6	115.225	S1	C3	H7	115.225
C2	S1	C3	48.179	C2	C3	H6	118.024
C2	C3	H7	118.024	C3	C2	H4	118.024
C3	C2	H5	118.024	H4	C2	H5	115.254
H6	C3	H7	115.254

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CISD/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: CISD/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)