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	hartrees
Energy at 0K	-476.019003
Energy at 298.15K	-476.023466
HF Energy	-475.570053
Nuclear repulsion energy	100.252607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3030	11.55
2	A₁	1506	1444	3.22
3	A₁	1159	1112	3.36
4	A₁	1055	1012	0.21
5	A₁	657	630	22.24
6	A₂	3242	3111	0.00
7	A₂	1197	1149	0.00
8	A₂	902	866	0.00
9	B₁	3256	3124	7.91
10	B₁	965	926	3.69
11	B₁	838	804	0.12
12	B₂	3152	3024	13.38
13	B₂	1471	1411	0.12
14	B₂	1078	1034	26.88
15	B₂	684	656	0.50

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.873
C2	0.000	0.747	-0.802
C3	0.000	-0.747	-0.802
H4	-0.925	1.263	-1.086
H5	0.925	1.263	-1.086
H6	0.925	-1.263	-1.086
H7	-0.925	-1.263	-1.086

	S1	C2	C3	H4	H5	H6	H7
S1		1.8343	1.8343	2.5080	2.5080	2.5080	2.5080
C2	1.8343		1.4939	1.0964	1.0964	2.2305	2.2305
C3	1.8343	1.4939		2.2305	2.2305	1.0964	1.0964
H4	2.5080	1.0964	2.2305		1.8495	3.1304	2.5257
H5	2.5080	1.0964	2.2305	1.8495		2.5257	3.1304
H6	2.5080	2.2305	1.0964	3.1304	2.5257		1.8495
H7	2.5080	2.2305	1.0964	2.5257	3.1304	1.8495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.970	S1	C2	H4	115.370
S1	C2	H5	115.370	S1	C3	C2	65.970
S1	C3	H6	115.370	S1	C3	H7	115.370
C2	S1	C3	48.061	C2	C3	H6	118.067
C2	C3	H7	118.067	C3	C2	H4	118.067
C3	C2	H5	118.067	H4	C2	H5	115.007
H6	C3	H7	115.007

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)