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	hartrees
Energy at 0K	-476.440758
Energy at 298.15K	-476.445081
HF Energy	-476.440758
Nuclear repulsion energy	97.392274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3109	3066	5.70
2	A₁	1484	1464	2.89
3	A₁	1137	1121	2.22
4	A₁	1043	1029	3.59
5	A₁	583	575	20.28
6	A₂	3197	3153	0.00
7	A₂	1186	1170	0.00
8	A₂	865	853	0.00
9	B₁	3215	3171	6.93
10	B₁	905	892	6.50
11	B₁	837	825	1.31
12	B₂	3106	3063	7.56
13	B₂	1467	1446	4.41
14	B₂	1063	1048	41.60
15	B₂	583	575	0.35

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.920
C2	0.000	0.744	-0.856
C3	0.000	-0.744	-0.856
H4	-0.923	1.270	-1.113
H5	0.923	1.270	-1.113
H6	0.923	-1.270	-1.113
H7	-0.923	-1.270	-1.113

	S1	C2	C3	H4	H5	H6	H7
S1		1.9258	1.9258	2.5685	2.5685	2.5685	2.5685
C2	1.9258		1.4877	1.0928	1.0928	2.2303	2.2303
C3	1.9258	1.4877		2.2303	2.2303	1.0928	1.0928
H4	2.5685	1.0928	2.2303		1.8452	3.1401	2.5408
H5	2.5685	1.0928	2.2303	1.8452		2.5408	3.1401
H6	2.5685	2.2303	1.0928	3.1401	2.5408		1.8452
H7	2.5685	2.2303	1.0928	2.5408	3.1401	1.8452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.279	S1	C2	H4	113.735
S1	C2	H5	113.735	S1	C3	C2	67.279
S1	C3	H6	113.735	S1	C3	H7	113.735
C2	S1	C3	45.441	C2	C3	H6	118.809
C2	C3	H7	118.809	C3	C2	H4	118.809
C3	C2	H5	118.809	H4	C2	H5	115.183
H6	C3	H7	115.183

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBE/6-31G

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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Number	Element	Mulliken
1	S	0.092
2	C	-0.459
3	C	-0.459
4	H	0.207
5	H	0.207
6	H	0.207
7	H	0.207

	x	y	z	Total
	0.000	0.000	-2.427	2.427
CHELPG
AIM
ESP

<r²>	59.831
(<r²>)^1/2	7.735

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)