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	hartrees
Energy at 0K	-471.475968
Energy at 298.15K	-471.480457
HF Energy	-471.475968
Nuclear repulsion energy	100.579004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3355	3355	0.00
2	A₁	1647	1647	3.88
3	A₁	1248	1248	0.49
4	A₁	1135	1135	0.01
5	A₁	813	813	4.79
6	A₂	3489	3489	0.00
7	A₂	1267	1267	0.00
8	A₂	973	973	0.00
9	B₁	3497	3497	3.10
10	B₁	1050	1050	0.00
11	B₁	893	893	0.06
12	B₂	3350	3350	0.19
13	B₂	1629	1629	0.52
14	B₂	1184	1184	16.66
15	B₂	849	849	0.30

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.763	-0.779
C3	0.000	-0.763	-0.779
H4	-0.917	1.273	-1.110
H5	0.917	1.273	-1.110
H6	0.917	-1.273	-1.110
H7	-0.917	-1.273	-1.110

	S1	C2	C3	H4	H5	H6	H7
S1		1.8095	1.8095	2.5194	2.5194	2.5194	2.5194
C2	1.8095		1.5255	1.1004	1.1004	2.2569	2.2569
C3	1.8095	1.5255		2.2569	2.2569	1.1004	1.1004
H4	2.5194	1.1004	2.2569		1.8349	3.1376	2.5451
H5	2.5194	1.1004	2.2569	1.8349		2.5451	3.1376
H6	2.5194	2.2569	1.1004	3.1376	2.5451		1.8349
H7	2.5194	2.2569	1.1004	2.5451	3.1376	1.8349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.068	S1	C2	H4	117.881
S1	C2	H5	117.881	S1	C3	C2	65.068
S1	C3	H6	117.881	S1	C3	H7	117.881
C2	S1	C3	49.863	C2	C3	H6	117.598
C2	C3	H7	117.598	C3	C2	H4	117.598
C3	C2	H5	117.598	H4	C2	H5	112.976
H6	C3	H7	112.976

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: TPSSh/STO-3G

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	0.115
2	C	-0.213
3	C	-0.213
4	H	0.078
5	H	0.078
6	H	0.078
7	H	0.078

	x	y	z	Total
	0.000	0.000	-0.658	0.658
CHELPG
AIM
ESP

<r²>	55.438
(<r²>)^1/2	7.446

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)