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	hartrees
Energy at 0K	-476.845877
Energy at 298.15K	-476.850311
HF Energy	-476.845877
Nuclear repulsion energy	101.069788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3118	15.98
2	A₁	1498	1498	2.89
3	A₁	1140	1140	1.39
4	A₁	1046	1046	0.73
5	A₁	625	625	24.89
6	A₂	3195	3195	0.00
7	A₂	1197	1197	0.00
8	A₂	900	900	0.00
9	B₁	3209	3209	3.42
10	B₁	957	957	3.42
11	B₁	838	838	0.57
12	B₂	3117	3117	11.65
13	B₂	1475	1475	0.93
14	B₂	1080	1080	23.14
15	B₂	668	668	0.49

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.868
C2	0.000	0.739	-0.799
C3	0.000	-0.739	-0.799
H4	-0.912	1.252	-1.074
H5	0.912	1.252	-1.074
H6	0.912	-1.252	-1.074
H7	-0.912	-1.252	-1.074

	S1	C2	C3	H4	H5	H6	H7
S1		1.8237	1.8237	2.4843	2.4843	2.4843	2.4843
C2	1.8237		1.4785	1.0816	1.0816	2.2073	2.2073
C3	1.8237	1.4785		2.2073	2.2073	1.0816	1.0816
H4	2.4843	1.0816	2.2073		1.8233	3.0977	2.5043
H5	2.4843	1.0816	2.2073	1.8233		2.5043	3.0977
H6	2.4843	2.2073	1.0816	3.0977	2.5043		1.8233
H7	2.4843	2.2073	1.0816	2.5043	3.0977	1.8233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.088	S1	C2	H4	115.138
S1	C2	H5	115.138	S1	C3	C2	66.088
S1	C3	H6	115.138	S1	C3	H7	115.138
C2	S1	C3	47.825	C2	C3	H6	118.308
C2	C3	H7	118.308	C3	C2	H4	118.308
C3	C2	H5	118.308	H4	C2	H5	114.885
H6	C3	H7	114.885

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	-0.224
2	C	-0.208
3	C	-0.208
4	H	0.160
5	H	0.160
6	H	0.160
7	H	0.160

	x	y	z	Total
	0.000	0.000	-1.918	1.918
CHELPG
AIM
ESP

<r²>	56.678
(<r²>)^1/2	7.528

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)