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	hartrees
Energy at 0K	-476.779869
Energy at 298.15K	-476.784343
HF Energy	-476.779869
Nuclear repulsion energy	101.433820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3018	13.31
2	A₁	1503	1438	4.69
3	A₁	1166	1115	3.20
4	A₁	1051	1006	1.04
5	A₁	669	640	26.02
6	A₂	3240	3099	0.00
7	A₂	1186	1135	0.00
8	A₂	908	868	0.00
9	B₁	3252	3111	4.28
10	B₁	967	925	4.25
11	B₁	837	800	1.08
12	B₂	3153	3016	11.28
13	B₂	1472	1408	0.81
14	B₂	1080	1033	40.32
15	B₂	711	680	1.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.740	-0.791
C3	0.000	-0.740	-0.791
H4	-0.914	1.252	-1.072
H5	0.914	1.252	-1.072
H6	0.914	-1.252	-1.072
H7	-0.914	-1.252	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8110	1.8110	2.4787	2.4787	2.4787	2.4787
C2	1.8110		1.4797	1.0851	1.0851	2.2097	2.2097
C3	1.8110	1.4797		2.2097	2.2097	1.0851	1.0851
H4	2.4787	1.0851	2.2097		1.8290	3.1009	2.5041
H5	2.4787	1.0851	2.2097	1.8290		2.5041	3.1009
H6	2.4787	2.2097	1.0851	3.1009	2.5041		1.8290
H7	2.4787	2.2097	1.0851	2.5041	3.1009	1.8290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.887	S1	C2	H4	115.412
S1	C2	H5	115.412	S1	C3	C2	65.887
S1	C3	H6	115.412	S1	C3	H7	115.412
C2	S1	C3	48.226	C2	C3	H6	118.164
C2	C3	H7	118.164	C3	C2	H4	118.164
C3	C2	H5	118.164	H4	C2	H5	114.860
H6	C3	H7	114.860

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B1B95/6-31+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	-0.039
2	C	-0.372
3	C	-0.372
4	H	0.196
5	H	0.196
6	H	0.196
7	H	0.196

	x	y	z	Total
	0.000	0.000	-2.079	2.079
CHELPG
AIM
ESP

<r²>	56.226
(<r²>)^1/2	7.498

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)