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	hartrees
Energy at 0K	-473.424305
Energy at 298.15K	-473.428626
HF Energy	-473.155500
Nuclear repulsion energy	96.640259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3088	2.91
2	A₁	1542	1500	2.42
3	A₁	1107	1077	0.07
4	A₁	1063	1033	5.30
5	A₁	564	549	17.12
6	A₂	3259	3169	0.00
7	A₂	1238	1204	0.00
8	A₂	836	812	0.00
9	B₁	3277	3186	2.85
10	B₁	918	892	1.23
11	B₁	861	837	3.38
12	B₂	3170	3082	3.78
13	B₂	1523	1480	5.04
14	B₂	1100	1070	39.18
15	B₂	564	549	0.89

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.934
C2	0.000	0.747	-0.870
C3	0.000	-0.747	-0.870
H4	-0.922	1.261	-1.125
H5	0.922	1.261	-1.125
H6	0.922	-1.261	-1.125
H7	-0.922	-1.261	-1.125

	S1	C2	C3	H4	H5	H6	H7
S1		1.9523	1.9523	2.5838	2.5838	2.5838	2.5838
C2	1.9523		1.4944	1.0855	1.0855	2.2242	2.2242
C3	1.9523	1.4944		2.2242	2.2242	1.0855	1.0855
H4	2.5838	1.0855	2.2242		1.8434	3.1237	2.5218
H5	2.5838	1.0855	2.2242	1.8434		2.5218	3.1237
H6	2.5838	2.2242	1.0855	3.1237	2.5218		1.8434
H7	2.5838	2.2242	1.0855	2.5218	3.1237	1.8434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.497	S1	C2	H4	113.445
S1	C2	H5	113.445	S1	C3	C2	67.497
S1	C3	H6	113.445	S1	C3	H7	113.445
C2	S1	C3	45.007	C2	C3	H6	118.245
C2	C3	H7	118.245	C3	C2	H4	118.245
C3	C2	H5	118.245	H4	C2	H5	116.232
H6	C3	H7	116.232

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCD/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)