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	hartrees
Energy at 0K	-476.799848
Energy at 298.15K	-476.804320
HF Energy	-476.799848
Nuclear repulsion energy	101.621187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3017	13.42
2	A₁	1508	1441	2.49
3	A₁	1150	1099	1.36
4	A₁	1052	1005	1.02
5	A₁	650	620	26.15
6	A₂	3240	3095	0.00
7	A₂	1206	1152	0.00
8	A₂	904	864	0.00
9	B₁	3254	3108	3.69
10	B₁	962	919	3.78
11	B₁	856	818	0.51
12	B₂	3155	3014	11.71
13	B₂	1481	1415	1.31
14	B₂	1089	1040	26.80
15	B₂	705	673	0.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
C2	0.000	0.739	-0.790
C3	0.000	-0.739	-0.790
H4	-0.913	1.248	-1.070
H5	0.913	1.248	-1.070
H6	0.913	-1.248	-1.070
H7	-0.913	-1.248	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8085	1.8085	2.4728	2.4728	2.4728	2.4728
C2	1.8085		1.4775	1.0817	1.0817	2.2038	2.2038
C3	1.8085	1.4775		2.2038	2.2038	1.0817	1.0817
H4	2.4728	1.0817	2.2038		1.8252	3.0917	2.4955
H5	2.4728	1.0817	2.2038	1.8252		2.4955	3.0917
H6	2.4728	2.2038	1.0817	3.0917	2.4955		1.8252
H7	2.4728	2.2038	1.0817	2.4955	3.0917	1.8252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.891	S1	C2	H4	115.338
S1	C2	H5	115.338	S1	C3	C2	65.891
S1	C3	H6	115.338	S1	C3	H7	115.338
C2	S1	C3	48.219	C2	C3	H6	118.072
C2	C3	H7	118.072	C3	C2	H4	118.072
C3	C2	H5	118.072	H4	C2	H5	115.069
H6	C3	H7	115.069

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/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	-0.149
2	C	-0.124
3	C	-0.124
4	H	0.099
5	H	0.099
6	H	0.099
7	H	0.099

	x	y	z	Total
	0.000	0.000	-1.951	1.951
CHELPG
AIM
ESP

<r²>	55.933
(<r²>)^1/2	7.479

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)