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	hartrees
Energy at 0K	-474.083156
Energy at 298.15K	-474.087462
HF Energy	-474.000868
Nuclear repulsion energy	96.937963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3207	2.83
2	A₁	1545	1545	2.95
3	A₁	1115	1115	0.79
4	A₁	1072	1072	4.56
5	A₁	546	546	22.04
6	A₂	3295	3295	0.00
7	A₂	1242	1242	0.00
8	A₂	843	843	0.00
9	B₁	3314	3314	1.23
10	B₁	911	911	1.61
11	B₁	866	866	4.09
12	B₂	3203	3203	3.32
13	B₂	1525	1525	5.78
14	B₂	1093	1093	43.77
15	B₂	553	553	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.933
C2	0.000	0.741	-0.872
C3	0.000	-0.741	-0.872
H4	-0.919	1.256	-1.114
H5	0.919	1.256	-1.114
H6	0.919	-1.256	-1.114
H7	-0.919	-1.256	-1.114

	S1	C2	C3	H4	H5	H6	H7
S1		1.9511	1.9511	2.5713	2.5713	2.5713	2.5713
C2	1.9511		1.4814	1.0808	1.0808	2.2111	2.2111
C3	1.9511	1.4814		2.2111	2.2111	1.0808	1.0808
H4	2.5713	1.0808	2.2111		1.8376	3.1121	2.5117
H5	2.5713	1.0808	2.2111	1.8376		2.5117	3.1121
H6	2.5713	2.2111	1.0808	3.1121	2.5117		1.8376
H7	2.5713	2.2111	1.0808	2.5117	3.1121	1.8376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.689	S1	C2	H4	112.835
S1	C2	H5	112.835	S1	C3	C2	67.689
S1	C3	H6	112.835	S1	C3	H7	112.835
C2	S1	C3	44.622	C2	C3	H6	118.466
C2	C3	H7	118.466	C3	C2	H4	118.466
C3	C2	H5	118.466	H4	C2	H5	116.447
H6	C3	H7	116.447

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP/3-21G

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	0.101
2	C	-0.548
3	C	-0.548
4	H	0.249
5	H	0.249
6	H	0.249
7	H	0.249

	x	y	z	Total
	0.000	0.000	-2.417	2.417
CHELPG
AIM
ESP

<r²>	60.600
(<r²>)^1/2	7.785

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)