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	hartrees
Energy at 0K	-476.800454
Energy at 298.15K	-476.804907
HF Energy	-476.800454
Nuclear repulsion energy	100.794561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3013	14.72
2	A₁	1520	1458	6.77
3	A₁	1157	1109	3.01
4	A₁	1056	1012	0.25
5	A₁	651	624	25.79
6	A₂	3225	3092	0.00
7	A₂	1201	1151	0.00
8	A₂	908	871	0.00
9	B₁	3240	3106	8.94
10	B₁	968	928	5.00
11	B₁	834	800	0.58
12	B₂	3141	3011	16.28
13	B₂	1494	1432	0.04
14	B₂	1079	1035	34.72
15	B₂	688	660	0.18

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.869
C2	0.000	0.742	-0.800
C3	0.000	-0.742	-0.800
H4	-0.916	1.257	-1.077
H5	0.916	1.257	-1.077
H6	0.916	-1.257	-1.077
H7	-0.916	-1.257	-1.077

	S1	C2	C3	H4	H5	H6	H7
S1		1.8273	1.8273	2.4909	2.4909	2.4909	2.4909
C2	1.8273		1.4845	1.0861	1.0861	2.2159	2.2159
C3	1.8273	1.4845		2.2159	2.2159	1.0861	1.0861
H4	2.4909	1.0861	2.2159		1.8317	3.1098	2.5131
H5	2.4909	1.0861	2.2159	1.8317		2.5131	3.1098
H6	2.4909	2.2159	1.0861	3.1098	2.5131		1.8317
H7	2.4909	2.2159	1.0861	2.5131	3.1098	1.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.034	S1	C2	H4	115.132
S1	C2	H5	115.132	S1	C3	C2	66.034
S1	C3	H6	115.132	S1	C3	H7	115.132
C2	S1	C3	47.931	C2	C3	H6	118.263
C2	C3	H7	118.263	C3	C2	H4	118.263
C3	C2	H5	118.263	H4	C2	H5	114.976
H6	C3	H7	114.976

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: TPSSh/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	-0.010
2	C	-0.340
3	C	-0.340
4	H	0.172
5	H	0.172
6	H	0.172
7	H	0.172

	x	y	z	Total
	0.000	0.000	-2.174	2.174
CHELPG
AIM
ESP

<r²>	56.512
(<r²>)^1/2	7.517

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)