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	hartrees
Energy at 0K	-23.784915
Energy at 298.15K	-23.789262
HF Energy	-23.784915
Nuclear repulsion energy	36.617739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	3037	10.74
2	A₁	1500	1462	1.88
3	A₁	1134	1105	3.92
4	A₁	1057	1030	3.45
5	A₁	574	559	23.14
6	A₂	3213	3131	0.00
7	A₂	1202	1172	0.00
8	A₂	886	864	0.00
9	B₁	3232	3150	16.91
10	B₁	910	887	4.65
11	B₁	843	822	0.92
12	B₂	3108	3029	14.74
13	B₂	1476	1439	4.35
14	B₂	1071	1044	57.78
15	B₂	572	558	0.72

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.248
C2	0.000	0.748	-0.541
C3	0.000	-0.748	-0.541
H4	-0.918	1.271	-0.791
H5	0.918	1.271	-0.791
H6	0.918	-1.271	-0.791
H7	-0.918	-1.271	-0.791

	S1	C2	C3	H4	H5	H6	H7
S1		1.9389	1.9389	2.5725	2.5725	2.5725	2.5725
C2	1.9389		1.4954	1.0863	1.0863	2.2318	2.2318
C3	1.9389	1.4954		2.2318	2.2318	1.0863	1.0863
H4	2.5725	1.0863	2.2318		1.8369	3.1361	2.5417
H5	2.5725	1.0863	2.2318	1.8369		2.5417	3.1361
H6	2.5725	2.2318	1.0863	3.1361	2.5417		1.8369
H7	2.5725	2.2318	1.0863	2.5417	3.1361	1.8369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.316	S1	C2	H4	113.481
S1	C2	H5	113.481	S1	C3	C2	67.316
S1	C3	H6	113.481	S1	C3	H7	113.481
C2	S1	C3	45.367	C2	C3	H6	118.791
C2	C3	H7	118.791	C3	C2	H4	118.791
C3	C2	H5	118.791	H4	C2	H5	115.454
H6	C3	H7	115.454

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYP/CEP-121G

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	0.058
2	C	-0.419
3	C	-0.419
4	H	0.195
5	H	0.195
6	H	0.195
7	H	0.195

	x	y	z	Total
	0.000	0.000	-2.532	2.532
CHELPG
AIM
ESP

<r²>	44.564
(<r²>)^1/2	6.676

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)