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	hartrees
Energy at 0K	-475.578063
Energy at 298.15K	-475.582629
HF Energy	-475.578063
Nuclear repulsion energy	101.140904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3000	19.17
2	A₁	1612	1470	2.71
3	A₁	1221	1114	3.38
4	A₁	1128	1029	0.04
5	A₁	659	601	48.05
6	A₂	3374	3077	0.00
7	A₂	1289	1176	0.00
8	A₂	959	875	0.00
9	B₁	3391	3092	4.74
10	B₁	1030	940	2.14
11	B₁	884	806	0.57
12	B₂	3283	2994	14.88
13	B₂	1573	1435	0.68
14	B₂	1175	1071	26.88
15	B₂	719	656	0.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.868
C2	0.000	0.737	-0.801
C3	0.000	-0.737	-0.801
H4	-0.912	1.249	-1.070
H5	0.912	1.249	-1.070
H6	0.912	-1.249	-1.070
H7	-0.912	-1.249	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8249	1.8249	2.4794	2.4794	2.4794	2.4794
C2	1.8249		1.4737	1.0796	1.0796	2.2012	2.2012
C3	1.8249	1.4737		2.2012	2.2012	1.0796	1.0796
H4	2.4794	1.0796	2.2012		1.8236	3.0921	2.4971
H5	2.4794	1.0796	2.2012	1.8236		2.4971	3.0921
H6	2.4794	2.2012	1.0796	3.0921	2.4971		1.8236
H7	2.4794	2.2012	1.0796	2.4971	3.0921	1.8236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.186	S1	C2	H4	114.782
S1	C2	H5	114.782	S1	C3	C2	66.186
S1	C3	H6	114.782	S1	C3	H7	114.782
C2	S1	C3	47.627	C2	C3	H6	118.294
C2	C3	H7	118.294	C3	C2	H4	118.294
C3	C2	H5	118.294	H4	C2	H5	115.257
H6	C3	H7	115.257

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/daug-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	-0.171
2	C	1.196
3	C	1.196
4	H	-0.555
5	H	-0.555
6	H	-0.555
7	H	-0.555

	x	y	z	Total
	0.000	0.000	-2.296	2.296
CHELPG
AIM
ESP

<r²>	56.657
(<r²>)^1/2	7.527

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)