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	hartrees
Energy at 0K	-476.155895
Energy at 298.15K	-476.160397
HF Energy	-475.612854
Nuclear repulsion energy	101.467203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3020	11.79
2	A₁	1524	1451	2.71
3	A₁	1162	1106	1.79
4	A₁	1068	1017	0.90
5	A₁	664	632	22.44
6	A₂	3253	3097	0.00
7	A₂	1215	1157	0.00
8	A₂	920	876	0.00
9	B₁	3266	3110	3.94
10	B₁	982	935	2.98
11	B₁	845	805	0.28
12	B₂	3167	3016	10.51
13	B₂	1496	1425	0.48
14	B₂	1102	1049	24.84
15	B₂	711	677	1.18

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.742	-0.792
C3	0.000	-0.742	-0.792
H4	-0.912	1.248	-1.071
H5	0.912	1.248	-1.071
H6	0.912	-1.248	-1.071
H7	-0.912	-1.248	-1.071

	S1	C2	C3	H4	H5	H6	H7
S1		1.8119	1.8119	2.4744	2.4744	2.4744	2.4744
C2	1.8119		1.4832	1.0801	1.0801	2.2063	2.2063
C3	1.8119	1.4832		2.2063	2.2063	1.0801	1.0801
H4	2.4744	1.0801	2.2063		1.8249	3.0914	2.4953
H5	2.4744	1.0801	2.2063	1.8249		2.4953	3.0914
H6	2.4744	2.2063	1.0801	3.0914	2.4953		1.8249
H7	2.4744	2.2063	1.0801	2.4953	3.0914	1.8249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.839	S1	C2	H4	115.309
S1	C2	H5	115.309	S1	C3	C2	65.839
S1	C3	H6	115.309	S1	C3	H7	115.309
C2	S1	C3	48.321	C2	C3	H6	117.939
C2	C3	H7	117.939	C3	C2	H4	117.939
C3	C2	H5	117.939	H4	C2	H5	115.306
H6	C3	H7	115.306

All results from a given calculation for C₂H₄S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)