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	hartrees
Energy at 0K	-476.745766
Energy at 298.15K	-476.750250
HF Energy	-476.745766
Nuclear repulsion energy	101.064428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3018	12.61
2	A₁	1522	1449	3.89
3	A₁	1157	1102	3.42
4	A₁	1063	1013	1.14
5	A₁	656	625	30.18
6	A₂	3254	3099	0.00
7	A₂	1206	1149	0.00
8	A₂	913	870	0.00
9	B₁	3266	3111	4.08
10	B₁	970	924	4.04
11	B₁	858	817	1.01
12	B₂	3165	3015	12.15
13	B₂	1489	1418	1.33
14	B₂	1099	1047	40.88
15	B₂	698	665	1.21

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.740	-0.796
C3	0.000	-0.740	-0.796
H4	-0.916	1.252	-1.077
H5	0.916	1.252	-1.077
H6	0.916	-1.252	-1.077
H7	-0.916	-1.252	-1.077

	S1	C2	C3	H4	H5	H6	H7
S1		1.8190	1.8190	2.4867	2.4867	2.4867	2.4867
C2	1.8190		1.4807	1.0863	1.0863	2.2111	2.2111
C3	1.8190	1.4807		2.2111	2.2111	1.0863	1.0863
H4	2.4867	1.0863	2.2111		1.8311	3.1029	2.5050
H5	2.4867	1.0863	2.2111	1.8311		2.5050	3.1029
H6	2.4867	2.2111	1.0863	3.1029	2.5050		1.8311
H7	2.4867	2.2111	1.0863	2.5050	3.1029	1.8311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.984	S1	C2	H4	115.397
S1	C2	H5	115.397	S1	C3	C2	65.984
S1	C3	H6	115.397	S1	C3	H7	115.397
C2	S1	C3	48.033	C2	C3	H6	118.129
C2	C3	H7	118.129	C3	C2	H4	118.129
C3	C2	H5	118.129	H4	C2	H5	114.885
H6	C3	H7	114.885

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/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	-0.066
2	C	-0.358
3	C	-0.358
4	H	0.195
5	H	0.195
6	H	0.195
7	H	0.195

	x	y	z	Total
	0.000	0.000	-2.174	2.174
CHELPG
AIM
ESP

<r²>	56.518
(<r²>)^1/2	7.518

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)