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	hartrees
Energy at 0K	-475.583249
Energy at 298.15K	-475.587836
HF Energy	-475.583249
Nuclear repulsion energy	101.621489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	2987	21.18
2	A₁	1643	1486	4.87
3	A₁	1232	1115	6.78
4	A₁	1146	1037	0.01
5	A₁	671	607	51.78
6	A₂	3381	3058	0.00
7	A₂	1310	1185	0.00
8	A₂	992	897	0.00
9	B₁	3397	3073	14.19
10	B₁	1059	958	8.52
11	B₁	906	819	0.41
12	B₂	3295	2980	21.38
13	B₂	1604	1451	0.37
14	B₂	1202	1087	46.68
15	B₂	732	662	0.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.736	-0.795
C3	0.000	-0.736	-0.795
H4	-0.905	1.246	-1.067
H5	0.905	1.246	-1.067
H6	0.905	-1.246	-1.067
H7	-0.905	-1.246	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.8145	1.8145	2.4689	2.4689	2.4689	2.4689
C2	1.8145		1.4715	1.0739	1.0739	2.1953	2.1953
C3	1.8145	1.4715		2.1953	2.1953	1.0739	1.0739
H4	2.4689	1.0739	2.1953		1.8108	3.0800	2.4915
H5	2.4689	1.0739	2.1953	1.8108		2.4915	3.0800
H6	2.4689	2.1953	1.0739	3.0800	2.4915		1.8108
H7	2.4689	2.1953	1.0739	2.4915	3.0800	1.8108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.079	S1	C2	H4	115.043
S1	C2	H5	115.043	S1	C3	C2	66.079
S1	C3	H6	115.043	S1	C3	H7	115.043
C2	S1	C3	47.842	C2	C3	H6	118.352
C2	C3	H7	118.352	C3	C2	H4	118.352
C3	C2	H5	118.352	H4	C2	H5	114.930
H6	C3	H7	114.930

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/6-311G*

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	-0.009
2	C	-0.512
3	C	-0.512
4	H	0.258
5	H	0.258
6	H	0.258
7	H	0.258

	x	y	z	Total
	0.000	0.000	-2.386	2.386
CHELPG
AIM
ESP	0.026	0.000	-2.419	2.420

<r²>	56.356
(<r²>)^1/2	7.507

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)