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	hartrees
Energy at 0K	-476.560197
Energy at 298.15K	-476.564679
HF Energy	-476.560197
Nuclear repulsion energy	101.286153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3018	11.77
2	A₁	1513	1444	4.84
3	A₁	1175	1122	2.67
4	A₁	1058	1010	0.65
5	A₁	673	642	25.30
6	A₂	3248	3100	0.00
7	A₂	1197	1142	0.00
8	A₂	913	871	0.00
9	B₁	3261	3112	4.64
10	B₁	976	931	5.43
11	B₁	843	804	0.81
12	B₂	3161	3016	11.66
13	B₂	1482	1414	0.65
14	B₂	1086	1036	36.22
15	B₂	712	679	0.49

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.864
C2	0.000	0.740	-0.793
C3	0.000	-0.740	-0.793
H4	-0.915	1.253	-1.074
H5	0.915	1.253	-1.074
H6	0.915	-1.253	-1.074
H7	-0.915	-1.253	-1.074

	S1	C2	C3	H4	H5	H6	H7
S1		1.8146	1.8146	2.4827	2.4827	2.4827	2.4827
C2	1.8146		1.4793	1.0864	1.0864	2.2108	2.2108
C3	1.8146	1.4793		2.2108	2.2108	1.0864	1.0864
H4	2.4827	1.0864	2.2108		1.8305	3.1036	2.5063
H5	2.4827	1.0864	2.2108	1.8305		2.5063	3.1036
H6	2.4827	2.2108	1.0864	3.1036	2.5063		1.8305
H7	2.4827	2.2108	1.0864	2.5063	3.1036	1.8305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.945	S1	C2	H4	115.393
S1	C2	H5	115.393	S1	C3	C2	65.945
S1	C3	H6	115.393	S1	C3	H7	115.393
C2	S1	C3	48.110	C2	C3	H6	118.205
C2	C3	H7	118.205	C3	C2	H4	118.205
C3	C2	H5	118.205	H4	C2	H5	114.800
H6	C3	H7	114.800

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HSEh1PBE/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	0.006
2	C	-0.359
3	C	-0.359
4	H	0.178
5	H	0.178
6	H	0.178
7	H	0.178

	x	y	z	Total
	0.000	0.000	-2.118	2.118
CHELPG
AIM
ESP

<r²>	56.123
(<r²>)^1/2	7.491

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)