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	hartrees
Energy at 0K	-476.059599
Energy at 298.15K	-476.064042
HF Energy	-475.577199
Nuclear repulsion energy	100.108858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3155	14.31
2	A₁	1501	1501	2.60
3	A₁	1152	1152	3.11
4	A₁	1045	1045	0.21
5	A₁	641	641	24.19
6	A₂	3241	3241	0.00
7	A₂	1196	1196	0.00
8	A₂	890	890	0.00
9	B₁	3256	3256	3.99
10	B₁	956	956	2.39
11	B₁	830	830	0.34
12	B₂	3149	3149	10.81
13	B₂	1465	1465	0.25
14	B₂	1071	1071	21.72
15	B₂	666	666	0.67

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.876
C2	0.000	0.746	-0.808
C3	0.000	-0.746	-0.808
H4	-0.924	1.260	-1.081
H5	0.924	1.260	-1.081
H6	0.924	-1.260	-1.081
H7	-0.924	-1.260	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8422	1.8422	2.5047	2.5047	2.5047	2.5047
C2	1.8422		1.4921	1.0921	1.0921	2.2252	2.2252
C3	1.8422	1.4921		2.2252	2.2252	1.0921	1.0921
H4	2.5047	1.0921	2.2252		1.8484	3.1246	2.5192
H5	2.5047	1.0921	2.2252	1.8484		2.5192	3.1246
H6	2.5047	2.2252	1.0921	3.1246	2.5192		1.8484
H7	2.5047	2.2252	1.0921	2.5192	3.1246	1.8484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.110	S1	C2	H4	114.790
S1	C2	H5	114.790	S1	C3	C2	66.110
S1	C3	H6	114.790	S1	C3	H7	114.790
C2	S1	C3	47.779	C2	C3	H6	118.050
C2	C3	H7	118.050	C3	C2	H4	118.050
C3	C2	H5	118.050	H4	C2	H5	115.623
H6	C3	H7	115.623

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD=FULL/daug-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: CCSD=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)