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	hartrees
Energy at 0K	-474.506569
Energy at 298.15K	-474.510994
HF Energy	-474.506569
Nuclear repulsion energy	100.165336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3043	10.27
2	A₁	1528	1475	4.88
3	A₁	1117	1078	0.03
4	A₁	1056	1019	4.84
5	A₁	608	587	22.04
6	A₂	3231	3120	0.00
7	A₂	1214	1173	0.00
8	A₂	900	869	0.00
9	B₁	3250	3138	5.60
10	B₁	974	940	5.51
11	B₁	859	830	1.88
12	B₂	3148	3040	11.29
13	B₂	1514	1462	1.68
14	B₂	1112	1074	44.27
15	B₂	663	640	0.23

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.875
C2	0.000	0.751	-0.805
C3	0.000	-0.751	-0.805
H4	-0.919	1.257	-1.085
H5	0.919	1.257	-1.085
H6	0.919	-1.257	-1.085
H7	-0.919	-1.257	-1.085

	S1	C2	C3	H4	H5	H6	H7
S1		1.8402	1.8402	2.5029	2.5029	2.5029	2.5029
C2	1.8402		1.5024	1.0856	1.0856	2.2262	2.2262
C3	1.8402	1.5024		2.2262	2.2262	1.0856	1.0856
H4	2.5029	1.0856	2.2262		1.8379	3.1143	2.5141
H5	2.5029	1.0856	2.2262	1.8379		2.5141	3.1143
H6	2.5029	2.2262	1.0856	3.1143	2.5141		1.8379
H7	2.5029	2.2262	1.0856	2.5141	3.1143	1.8379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.907	S1	C2	H4	115.174
S1	C2	H5	115.174	S1	C3	C2	65.907
S1	C3	H6	115.174	S1	C3	H7	115.174
C2	S1	C3	48.187	C2	C3	H6	117.771
C2	C3	H7	117.771	C3	C2	H4	117.771
C3	C2	H5	117.771	H4	C2	H5	115.663
H6	C3	H7	115.663

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	S	0.079
2	C	-0.546
3	C	-0.546
4	H	0.253
5	H	0.253
6	H	0.253
7	H	0.253

	x	y	z	Total
	0.000	0.000	-2.042	2.042
CHELPG
AIM
ESP

<r²>	57.193
(<r²>)^1/2	7.563

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)