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	hartrees
Energy at 0K	-476.793041
Energy at 298.15K	-476.797467
HF Energy	-476.793041
Nuclear repulsion energy	100.434238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3023	13.44
2	A₁	1508	1454	5.11
3	A₁	1147	1106	4.04
4	A₁	1052	1014	0.79
5	A₁	628	606	28.08
6	A₂	3217	3102	0.00
7	A₂	1196	1153	0.00
8	A₂	902	870	0.00
9	B₁	3230	3115	5.40
10	B₁	958	924	4.39
11	B₁	839	809	0.96
12	B₂	3135	3022	12.16
13	B₂	1480	1427	0.55
14	B₂	1080	1041	40.38
15	B₂	661	638	0.96

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.875
C2	0.000	0.742	-0.806
C3	0.000	-0.742	-0.806
H4	-0.915	1.258	-1.083
H5	0.915	1.258	-1.083
H6	0.915	-1.258	-1.083
H7	-0.915	-1.258	-1.083

	S1	C2	C3	H4	H5	H6	H7
S1		1.8377	1.8377	2.5006	2.5006	2.5006	2.5006
C2	1.8377		1.4831	1.0866	1.0866	2.2161	2.2161
C3	1.8377	1.4831		2.2161	2.2161	1.0866	1.0866
H4	2.5006	1.0866	2.2161		1.8307	3.1111	2.5154
H5	2.5006	1.0866	2.2161	1.8307		2.5154	3.1111
H6	2.5006	2.2161	1.0866	3.1111	2.5154		1.8307
H7	2.5006	2.2161	1.0866	2.5154	3.1111	1.8307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.202	S1	C2	H4	115.119
S1	C2	H5	115.119	S1	C3	C2	66.202
S1	C3	H6	115.119	S1	C3	H7	115.119
C2	S1	C3	47.596	C2	C3	H6	118.362
C2	C3	H7	118.362	C3	C2	H4	118.362
C3	C2	H5	118.362	H4	C2	H5	114.783
H6	C3	H7	114.783

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYP/6-31+G**

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	-0.048
2	C	-0.341
3	C	-0.341
4	H	0.182
5	H	0.182
6	H	0.182
7	H	0.182

	x	y	z	Total
	0.000	0.000	-2.158	2.158
CHELPG
AIM
ESP	0.024	0.000	-2.207	2.207

<r²>	57.251
(<r²>)^1/2	7.566

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)