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	hartrees
Energy at 0K	-476.534803
Energy at 298.15K	-476.539273
HF Energy	-476.399796
Nuclear repulsion energy	100.855242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3182	11.59
2	A₁	1539	1539	5.85
3	A₁	1171	1171	3.59
4	A₁	1074	1074	0.23
5	A₁	649	649	25.05
6	A₂	3267	3267	0.00
7	A₂	1218	1218	0.00
8	A₂	925	925	0.00
9	B₁	3280	3280	6.37
10	B₁	983	983	4.98
11	B₁	852	852	0.40
12	B₂	3180	3180	12.22
13	B₂	1511	1511	0.10
14	B₂	1101	1101	35.22
15	B₂	682	682	0.42

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.871
C2	0.000	0.740	-0.801
C3	0.000	-0.740	-0.801
H4	-0.913	1.252	-1.080
H5	0.913	1.252	-1.080
H6	0.913	-1.252	-1.080
H7	-0.913	-1.252	-1.080

	S1	C2	C3	H4	H5	H6	H7
S1		1.8281	1.8281	2.4915	2.4915	2.4915	2.4915
C2	1.8281		1.4806	1.0832	1.0832	2.2093	2.2093
C3	1.8281	1.4806		2.2093	2.2093	1.0832	1.0832
H4	2.4915	1.0832	2.2093		1.8257	3.0990	2.5041
H5	2.4915	1.0832	2.2093	1.8257		2.5041	3.0990
H6	2.4915	2.2093	1.0832	3.0990	2.5041		1.8257
H7	2.4915	2.2093	1.0832	2.5041	3.0990	1.8257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.112	S1	C2	H4	115.299
S1	C2	H5	115.299	S1	C3	C2	66.112
S1	C3	H6	115.299	S1	C3	H7	115.299
C2	S1	C3	47.776	C2	C3	H6	118.194
C2	C3	H7	118.194	C3	C2	H4	118.194
C3	C2	H5	118.194	H4	C2	H5	114.853
H6	C3	H7	114.853

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP/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	-0.302
3	C	-0.302
4	H	0.153
5	H	0.153
6	H	0.153
7	H	0.153

	x	y	z	Total
	0.000	0.000	-2.108	2.108
CHELPG
AIM
ESP

<r²>	56.635
(<r²>)^1/2	7.526

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)