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	hartrees
Energy at 0K	-476.056852
Energy at 298.15K	-476.061295
HF Energy	-475.576618
Nuclear repulsion energy	100.104134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3159	14.26
2	A₁	1502	1502	2.51
3	A₁	1152	1152	2.99
4	A₁	1047	1047	0.23
5	A₁	641	641	24.21
6	A₂	3244	3244	0.00
7	A₂	1197	1197	0.00
8	A₂	893	893	0.00
9	B₁	3259	3259	3.94
10	B₁	958	958	2.49
11	B₁	832	832	0.39
12	B₂	3152	3152	10.51
13	B₂	1467	1467	0.24
14	B₂	1066	1066	22.05
15	B₂	666	666	0.62

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.876
C2	0.000	0.746	-0.808
C3	0.000	-0.746	-0.808
H4	-0.924	1.261	-1.081
H5	0.924	1.261	-1.081
H6	0.924	-1.261	-1.081
H7	-0.924	-1.261	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8419	1.8419	2.5048	2.5048	2.5048	2.5048
C2	1.8419		1.4925	1.0926	1.0926	2.2263	2.2263
C3	1.8419	1.4925		2.2263	2.2263	1.0926	1.0926
H4	2.5048	1.0926	2.2263		1.8489	3.1264	2.5211
H5	2.5048	1.0926	2.2263	1.8489		2.5211	3.1264
H6	2.5048	2.2263	1.0926	3.1264	2.5211		1.8489
H7	2.5048	2.2263	1.0926	2.5211	3.1264	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.100	S1	C2	H4	114.791
S1	C2	H5	114.791	S1	C3	C2	66.100
S1	C3	H6	114.791	S1	C3	H7	114.791
C2	S1	C3	47.800	C2	C3	H6	118.081
C2	C3	H7	118.081	C3	C2	H4	118.081
C3	C2	H5	118.081	H4	C2	H5	115.583
H6	C3	H7	115.583

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)