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	hartrees
Energy at 0K	-476.158859
Energy at 298.15K	-476.163349
HF Energy	-475.612803
Nuclear repulsion energy	101.369368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3166	12.80
2	A₁	1521	1521	2.99
3	A₁	1157	1157	1.87
4	A₁	1065	1065	0.71
5	A₁	656	656	23.27
6	A₂	3245	3245	0.00
7	A₂	1213	1213	0.00
8	A₂	917	917	0.00
9	B₁	3259	3259	4.39
10	B₁	978	978	3.02
11	B₁	843	843	0.27
12	B₂	3161	3161	11.48
13	B₂	1494	1494	0.40
14	B₂	1097	1097	25.59
15	B₂	702	702	0.91

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.742	-0.793
C3	0.000	-0.742	-0.793
H4	-0.913	1.248	-1.072
H5	0.913	1.248	-1.072
H6	0.913	-1.248	-1.072
H7	-0.913	-1.248	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8143	1.8143	2.4766	2.4766	2.4766	2.4766
C2	1.8143		1.4840	1.0803	1.0803	2.2072	2.2072
C3	1.8143	1.4840		2.2072	2.2072	1.0803	1.0803
H4	2.4766	1.0803	2.2072		1.8255	3.0926	2.4963
H5	2.4766	1.0803	2.2072	1.8255		2.4963	3.0926
H6	2.4766	2.2072	1.0803	3.0926	2.4963		1.8255
H7	2.4766	2.2072	1.0803	2.4963	3.0926	1.8255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.860	S1	C2	H4	115.295
S1	C2	H5	115.295	S1	C3	C2	65.860
S1	C3	H6	115.295	S1	C3	H7	115.295
C2	S1	C3	48.280	C2	C3	H6	117.939
C2	C3	H7	117.939	C3	C2	H4	117.939
C3	C2	H5	117.939	H4	C2	H5	115.313
H6	C3	H7	115.313

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD/cc-pV(T+d)Z

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/cc-pV(T+d)Z

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)