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	hartrees
Energy at 0K	-476.795349
Energy at 298.15K	-476.799746
HF Energy	-476.795349
Nuclear repulsion energy	101.047872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3023	21.32
2	A₁	1463	1443	4.37
3	A₁	1121	1106	1.33
4	A₁	1018	1004	0.60
5	A₁	618	610	22.07
6	A₂	3143	3100	0.00
7	A₂	1168	1152	0.00
8	A₂	887	874	0.00
9	B₁	3158	3115	10.90
10	B₁	943	930	4.45
11	B₁	821	809	0.26
12	B₂	3065	3023	20.80
13	B₂	1444	1424	0.15
14	B₂	1045	1030	26.79
15	B₂	670	661	0.30

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.742	-0.796
C3	0.000	-0.742	-0.796
H4	-0.916	1.256	-1.075
H5	0.916	1.256	-1.075
H6	0.916	-1.256	-1.075
H7	-0.916	-1.256	-1.075

	S1	C2	C3	H4	H5	H6	H7
S1		1.8197	1.8197	2.4863	2.4863	2.4863	2.4863
C2	1.8197		1.4844	1.0866	1.0866	2.2156	2.2156
C3	1.8197	1.4844		2.2156	2.2156	1.0866	1.0866
H4	2.4863	1.0866	2.2156		1.8322	3.1088	2.5115
H5	2.4863	1.0866	2.2156	1.8322		2.5115	3.1088
H6	2.4863	2.2156	1.0866	3.1088	2.5115		1.8322
H7	2.4863	2.2156	1.0866	2.5115	3.1088	1.8322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.929	S1	C2	H4	115.287
S1	C2	H5	115.287	S1	C3	C2	65.929
S1	C3	H6	115.287	S1	C3	H7	115.287
C2	S1	C3	48.142	C2	C3	H6	118.204
C2	C3	H7	118.204	C3	C2	H4	118.204
C3	C2	H5	118.204	H4	C2	H5	114.928
H6	C3	H7	114.928

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B97D3/Def2TZVPP

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	-0.173
2	C	-0.078
3	C	-0.078
4	H	0.082
5	H	0.082
6	H	0.082
7	H	0.082

	x	y	z	Total
	0.000	0.000	-1.872	1.872
CHELPG
AIM
ESP

<r²>	56.454
(<r²>)^1/2	7.514

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)