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	hartrees
Energy at 0K	-475.291662
Energy at 298.15K	-475.296074
HF Energy	-475.291662
Nuclear repulsion energy	101.245668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3016	8.99
2	A₁	1445	1418	3.76
3	A₁	1158	1137	2.18
4	A₁	1004	985	1.64
5	A₁	669	657	18.83
6	A₂	3160	3101	0.00
7	A₂	1143	1122	0.00
8	A₂	869	853	0.00
9	B₁	3173	3113	1.62
10	B₁	932	914	7.02
11	B₁	812	796	1.08
12	B₂	3074	3016	7.22
13	B₂	1414	1388	1.93
14	B₂	1024	1005	38.15
15	B₂	696	683	0.42

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.738	-0.792
C3	0.000	-0.738	-0.792
H4	-0.924	1.254	-1.076
H5	0.924	1.254	-1.076
H6	0.924	-1.254	-1.076
H7	-0.924	-1.254	-1.076

	S1	C2	C3	H4	H5	H6	H7
S1		1.8125	1.8125	2.4874	2.4874	2.4874	2.4874
C2	1.8125		1.4757	1.0956	1.0956	2.2142	2.2142
C3	1.8125	1.4757		2.2142	2.2142	1.0956	1.0956
H4	2.4874	1.0956	2.2142		1.8470	3.1154	2.5088
H5	2.4874	1.0956	2.2142	1.8470		2.5088	3.1154
H6	2.4874	2.2142	1.0956	3.1154	2.5088		1.8470
H7	2.4874	2.2142	1.0956	2.5088	3.1154	1.8470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.977	S1	C2	H4	115.374
S1	C2	H5	115.374	S1	C3	C2	65.977
S1	C3	H6	115.374	S1	C3	H7	115.374
C2	S1	C3	48.046	C2	C3	H6	118.132
C2	C3	H7	118.132	C3	C2	H4	118.132
C3	C2	H5	118.132	H4	C2	H5	114.910
H6	C3	H7	114.910

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: LSDA/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	0.005
2	C	-0.370
3	C	-0.370
4	H	0.184
5	H	0.184
6	H	0.184
7	H	0.184

	x	y	z	Total
	0.000	0.000	-2.060	2.060
CHELPG
AIM
ESP

<r²>	56.143
(<r²>)^1/2	7.493

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)