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	hartrees
Energy at 0K	-476.596685
Energy at 298.15K	-476.592338
HF Energy	-476.795719
Nuclear repulsion energy	100.735113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3022	12.74
2	A₁	1492	1440	5.35
3	A₁	1147	1107	2.27
4	A₁	1047	1010	0.01
5	A₁	631	609	25.66
6	A₂	3211	3099	0.00
7	A₂	1195	1153	0.00
8	A₂	893	862	0.00
9	B₁	3227	3114	4.59
10	B₁	952	919	3.98
11	B₁	832	803	0.38
12	B₂	3130	3020	13.02
13	B₂	1471	1419	0.13
14	B₂	1074	1037	25.90
15	B₂	669	645	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.871
C2	0.000	0.741	-0.802
C3	0.000	-0.741	-0.802
H4	-0.914	1.257	-1.078
H5	0.914	1.257	-1.078
H6	0.914	-1.257	-1.078
H7	-0.914	-1.257	-1.078

	S1	C2	C3	H4	H5	H6	H7
S1		1.8303	1.8303	2.4927	2.4927	2.4927	2.4927
C2	1.8303		1.4818	1.0851	1.0851	2.2140	2.2140
C3	1.8303	1.4818		2.2140	2.2140	1.0851	1.0851
H4	2.4927	1.0851	2.2140		1.8283	3.1081	2.5135
H5	2.4927	1.0851	2.2140	1.8283		2.5135	3.1081
H6	2.4927	2.2140	1.0851	3.1081	2.5135		1.8283
H7	2.4927	2.2140	1.0851	2.5135	3.1081	1.8283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.019	S1	C2	H4	115.320
S1	C2	H5	115.320	S1	C3	C2	66.019
S1	C3	H6	115.320	S1	C3	H7	115.320
C2	S1	C3	47.962	C2	C3	H6	118.315
C2	C3	H7	118.315	C3	C2	H4	118.315
C3	C2	H5	118.315	H4	C2	H5	114.699
H6	C3	H7	114.699

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: G4

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	-0.190
2	C	-0.196
3	C	-0.196
4	H	0.145
5	H	0.145
6	H	0.145
7	H	0.145

	x	y	z	Total
	0.000	0.000	-2.071	2.071
CHELPG
AIM
ESP

<r²>	56.591
(<r²>)^1/2	7.523

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: G4

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)