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	hartrees
Energy at 0K	-474.343418
Energy at 298.15K	-474.347804
HF Energy	-474.343418
Nuclear repulsion energy	97.870401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3211	1.86
2	A₁	1532	1532	1.87
3	A₁	1128	1128	0.08
4	A₁	1082	1082	7.42
5	A₁	597	597	24.91
6	A₂	3301	3301	0.00
7	A₂	1233	1233	0.00
8	A₂	853	853	0.00
9	B₁	3319	3319	0.17
10	B₁	929	929	1.26
11	B₁	868	868	5.02
12	B₂	3207	3207	2.04
13	B₂	1507	1507	10.66
14	B₂	1117	1117	46.49
15	B₂	611	611	0.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.917
C2	0.000	0.741	-0.854
C3	0.000	-0.741	-0.854
H4	-0.920	1.253	-1.104
H5	0.920	1.253	-1.104
H6	0.920	-1.253	-1.104
H7	-0.920	-1.253	-1.104

	S1	C2	C3	H4	H5	H6	H7
S1		1.9199	1.9199	2.5500	2.5500	2.5500	2.5500
C2	1.9199		1.4821	1.0825	1.0825	2.2107	2.2107
C3	1.9199	1.4821		2.2107	2.2107	1.0825	1.0825
H4	2.5500	1.0825	2.2107		1.8404	3.1098	2.5068
H5	2.5500	1.0825	2.2107	1.8404		2.5068	3.1098
H6	2.5500	2.2107	1.0825	3.1098	2.5068		1.8404
H7	2.5500	2.2107	1.0825	2.5068	3.1098	1.8404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.294	S1	C2	H4	113.313
S1	C2	H5	113.313	S1	C3	C2	67.294
S1	C3	H6	113.313	S1	C3	H7	113.313
C2	S1	C3	45.411	C2	C3	H6	118.248
C2	C3	H7	118.248	C3	C2	H4	118.248
C3	C2	H5	118.248	H4	C2	H5	116.443
H6	C3	H7	116.443

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/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	0.139
2	C	-0.618
3	C	-0.618
4	H	0.274
5	H	0.274
6	H	0.274
7	H	0.274

	x	y	z	Total
	0.000	0.000	-2.450	2.450
CHELPG
AIM
ESP

<r²>	59.472
(<r²>)^1/2	7.712

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)