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	hartrees
Energy at 0K	-474.498385
Energy at 298.15K	-474.502800
HF Energy	-474.498385
Nuclear repulsion energy	100.025303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3037	8.28
2	A₁	1532	1474	3.86
3	A₁	1121	1078	0.03
4	A₁	1060	1020	4.71
5	A₁	597	574	22.80
6	A₂	3235	3112	0.00
7	A₂	1218	1172	0.00
8	A₂	899	865	0.00
9	B₁	3253	3129	4.45
10	B₁	973	936	5.36
11	B₁	867	834	1.80
12	B₂	3155	3035	8.84
13	B₂	1520	1462	2.53
14	B₂	1117	1075	43.57
15	B₂	647	622	0.29

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.879
C2	0.000	-0.749	-0.809
C3	0.000	0.749	-0.809
H4	0.916	-1.256	-1.089
H5	-0.916	-1.256	-1.089
H6	-0.916	1.256	-1.089
H7	0.916	1.256	-1.089

	S1	C2	C3	H4	H5	H6	H7
S1		1.8464	1.8464	2.5080	2.5080	2.5080	2.5080
C2	1.8464		1.4971	1.0842	1.0842	2.2217	2.2217
C3	1.8464	1.4971		2.2217	2.2217	1.0842	1.0842
H4	2.5080	1.0842	2.2217		1.8326	3.1093	2.5118
H5	2.5080	1.0842	2.2217	1.8326		2.5118	3.1093
H6	2.5080	2.2217	1.0842	3.1093	2.5118		1.8326
H7	2.5080	2.2217	1.0842	2.5118	3.1093	1.8326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.082	S1	C2	H4	115.214
S1	C2	H5	115.214	S1	C3	C2	66.082
S1	C3	H6	115.214	S1	C3	H7	115.214
C2	S1	C3	47.835	C2	C3	H6	117.900
C2	C3	H7	117.900	C3	C2	H4	117.900
C3	C2	H5	117.900	H4	C2	H5	115.368
H6	C3	H7	115.368

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	0.070
2	C	-0.506
3	C	-0.506
4	H	0.236
5	H	0.236
6	H	0.236
7	H	0.236

	x	y	z	Total
	0.000	0.000	-2.011	2.011
CHELPG
AIM
ESP

<r²>	57.348
(<r²>)^1/2	7.573

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)