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	hartrees
Energy at 0K	-476.834482
Energy at 298.15K	-476.838904
HF Energy	-476.834482
Nuclear repulsion energy	100.404941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	3019	13.54
2	A₁	1503	1451	3.80
3	A₁	1142	1102	3.53
4	A₁	1048	1012	0.51
5	A₁	620	599	26.99
6	A₂	3206	3095	0.00
7	A₂	1200	1158	0.00
8	A₂	894	863	0.00
9	B₁	3221	3110	6.88
10	B₁	952	919	4.82
11	B₁	843	814	0.46
12	B₂	3127	3018	13.59
13	B₂	1479	1428	0.92
14	B₂	1074	1037	47.03
15	B₂	652	629	0.45

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.878
C2	0.000	0.739	-0.810
C3	0.000	-0.739	-0.810
H4	-0.913	1.253	-1.082
H5	0.913	1.253	-1.082
H6	0.913	-1.253	-1.082
H7	-0.913	-1.253	-1.082

	S1	C2	C3	H4	H5	H6	H7
S1		1.8427	1.8427	2.4995	2.4995	2.4995	2.4995
C2	1.8427		1.4775	1.0828	1.0828	2.2082	2.2082
C3	1.8427	1.4775		2.2082	2.2082	1.0828	1.0828
H4	2.4995	1.0828	2.2082		1.8259	3.1012	2.5067
H5	2.4995	1.0828	2.2082	1.8259		2.5067	3.1012
H6	2.4995	2.2082	1.0828	3.1012	2.5067		1.8259
H7	2.4995	2.2082	1.0828	2.5067	3.1012	1.8259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.364	S1	C2	H4	114.892
S1	C2	H5	114.892	S1	C3	C2	66.364
S1	C3	H6	114.892	S1	C3	H7	114.892
C2	S1	C3	47.271	C2	C3	H6	118.375
C2	C3	H7	118.375	C3	C2	H4	118.375
C3	C2	H5	118.375	H4	C2	H5	114.949
H6	C3	H7	114.949

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYP/TZVP

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	-0.097
2	C	-0.278
3	C	-0.278
4	H	0.163
5	H	0.163
6	H	0.163
7	H	0.163

	x	y	z	Total
	0.000	0.000	-2.108	2.108
CHELPG
AIM
ESP

<r²>	57.177
(<r²>)^1/2	7.562

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)