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	hartrees
Energy at 0K	-476.579071
Energy at 298.15K	-476.583527
HF Energy	-476.407957
Nuclear repulsion energy	101.071368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3169	10.61
2	A₁	1508	1508	5.18
3	A₁	1158	1158	1.99
4	A₁	1057	1057	0.07
5	A₁	644	644	24.55
6	A₂	3254	3254	0.00
7	A₂	1207	1207	0.00
8	A₂	907	907	0.00
9	B₁	3269	3269	2.48
10	B₁	965	965	3.96
11	B₁	840	840	0.41
12	B₂	3167	3167	9.70
13	B₂	1485	1485	0.18
14	B₂	1083	1083	26.25
15	B₂	685	685	0.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.740	-0.799
C3	0.000	-0.740	-0.799
H4	-0.913	1.252	-1.073
H5	0.913	1.252	-1.073
H6	0.913	-1.252	-1.073
H7	-0.913	-1.252	-1.073

	S1	C2	C3	H4	H5	H6	H7
S1		1.8228	1.8228	2.4832	2.4832	2.4832	2.4832
C2	1.8228		1.4805	1.0824	1.0824	2.2089	2.2089
C3	1.8228	1.4805		2.2089	2.2089	1.0824	1.0824
H4	2.4832	1.0824	2.2089		1.8267	3.0998	2.5044
H5	2.4832	1.0824	2.2089	1.8267		2.5044	3.0998
H6	2.4832	2.2089	1.0824	3.0998	2.5044		1.8267
H7	2.4832	2.2089	1.0824	2.5044	3.0998	1.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.040	S1	C2	H4	115.071
S1	C2	H5	115.071	S1	C3	C2	66.040
S1	C3	H6	115.071	S1	C3	H7	115.071
C2	S1	C3	47.921	C2	C3	H6	118.226
C2	C3	H7	118.226	C3	C2	H4	118.226
C3	C2	H5	118.226	H4	C2	H5	115.093
H6	C3	H7	115.093

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)