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	hartrees
Energy at 0K	-476.507555
Energy at 298.15K	-476.511925
HF Energy	-476.507555
Nuclear repulsion energy	100.080130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	3029	12.85
2	A₁	1418	1410	3.42
3	A₁	1128	1121	2.25
4	A₁	995	989	0.34
5	A₁	641	637	20.79
6	A₂	3134	3116	0.00
7	A₂	1137	1131	0.00
8	A₂	854	849	0.00
9	B₁	3148	3129	6.49
10	B₁	912	906	5.37
11	B₁	801	796	0.49
12	B₂	3046	3029	13.83
13	B₂	1389	1381	0.47
14	B₂	1005	1000	25.10
15	B₂	662	658	0.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.875
C2	0.000	0.745	-0.805
C3	0.000	-0.745	-0.805
H4	-0.929	1.268	-1.084
H5	0.929	1.268	-1.084
H6	0.929	-1.268	-1.084
H7	-0.929	-1.268	-1.084

	S1	C2	C3	H4	H5	H6	H7
S1		1.8381	1.8381	2.5121	2.5121	2.5121	2.5121
C2	1.8381		1.4896	1.1019	1.1019	2.2345	2.2345
C3	1.8381	1.4896		2.2345	2.2345	1.1019	1.1019
H4	2.5121	1.1019	2.2345		1.8573	3.1438	2.5365
H5	2.5121	1.1019	2.2345	1.8573		2.5365	3.1438
H6	2.5121	2.2345	1.1019	3.1438	2.5365		1.8573
H7	2.5121	2.2345	1.1019	2.5365	3.1438	1.8573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.095	S1	C2	H4	115.090
S1	C2	H5	115.090	S1	C3	C2	66.095
S1	C3	H6	115.090	S1	C3	H7	115.090
C2	S1	C3	47.810	C2	C3	H6	118.361
C2	C3	H7	118.361	C3	C2	H4	118.361
C3	C2	H5	118.361	H4	C2	H5	114.859
H6	C3	H7	114.859

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.106
2	C	-0.091
3	C	-0.091
4	H	0.072
5	H	0.072
6	H	0.072
7	H	0.072

	x	y	z	Total
	0.000	0.000	-1.828	1.828
CHELPG
AIM
ESP

<r²>	57.161
(<r²>)^1/2	7.561

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)