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	hartrees
Energy at 0K	-476.048266
Energy at 298.15K	-476.052801
HF Energy	-475.589431
Nuclear repulsion energy	101.242012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3027	13.13
2	A₁	1540	1470	4.68
3	A₁	1177	1124	4.43
4	A₁	1094	1044	0.17
5	A₁	682	652	22.32
6	A₂	3252	3106	0.00
7	A₂	1218	1163	0.00
8	A₂	951	909	0.00
9	B₁	3265	3119	8.80
10	B₁	1011	966	8.37
11	B₁	862	824	0.11
12	B₂	3165	3023	11.78
13	B₂	1508	1440	0.17
14	B₂	1139	1088	40.87
15	B₂	713	681	2.21

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.745	-0.791
C3	0.000	-0.745	-0.791
H4	-0.917	1.250	-1.078
H5	0.917	1.250	-1.078
H6	0.917	-1.250	-1.078
H7	-0.917	-1.250	-1.078

	S1	C2	C3	H4	H5	H6	H7
S1		1.8133	1.8133	2.4833	2.4833	2.4833	2.4833
C2	1.8133		1.4891	1.0853	1.0853	2.2138	2.2138
C3	1.8133	1.4891		2.2138	2.2138	1.0853	1.0853
H4	2.4833	1.0853	2.2138		1.8331	3.1003	2.5003
H5	2.4833	1.0853	2.2138	1.8331		2.5003	3.1003
H6	2.4833	2.2138	1.0853	3.1003	2.5003		1.8331
H7	2.4833	2.2138	1.0853	2.5003	3.1003	1.8331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.758	S1	C2	H4	115.603
S1	C2	H5	115.603	S1	C3	C2	65.758
S1	C3	H6	115.603	S1	C3	H7	115.603
C2	S1	C3	48.485	C2	C3	H6	117.765
C2	C3	H7	117.765	C3	C2	H4	117.765
C3	C2	H5	117.765	H4	C2	H5	115.241
H6	C3	H7	115.241

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCD/6-311G**

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: CCD/6-311G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)