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	hartrees
Energy at 0K	-476.814251
Energy at 298.15K	-476.818664
HF Energy	-476.814251
Nuclear repulsion energy	100.133420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3128	15.96
2	A₁	1483	1483	2.36
3	A₁	1144	1144	2.05
4	A₁	1031	1031	0.53
5	A₁	622	622	26.35
6	A₂	3216	3216	0.00
7	A₂	1187	1187	0.00
8	A₂	888	888	0.00
9	B₁	3230	3230	3.87
10	B₁	944	944	3.24
11	B₁	826	826	0.47
12	B₂	3127	3127	12.26
13	B₂	1456	1456	0.90
14	B₂	1055	1055	22.46
15	B₂	649	649	0.23

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.879
C2	0.000	0.741	-0.812
C3	0.000	-0.741	-0.812
H4	-0.920	1.259	-1.081
H5	0.920	1.259	-1.081
H6	0.920	-1.259	-1.081
H7	-0.920	-1.259	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8460	1.8460	2.5046	2.5046	2.5046	2.5046
C2	1.8460		1.4820	1.0895	1.0895	2.2180	2.2180
C3	1.8460	1.4820		2.2180	2.2180	1.0895	1.0895
H4	2.5046	1.0895	2.2180		1.8394	3.1188	2.5186
H5	2.5046	1.0895	2.2180	1.8394		2.5186	3.1188
H6	2.5046	2.2180	1.0895	3.1188	2.5186		1.8394
H7	2.5046	2.2180	1.0895	2.5186	3.1188	1.8394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.334	S1	C2	H4	114.661
S1	C2	H5	114.661	S1	C3	C2	66.334
S1	C3	H6	114.661	S1	C3	H7	114.661
C2	S1	C3	47.332	C2	C3	H6	118.407
C2	C3	H7	118.407	C3	C2	H4	118.407
C3	C2	H5	118.407	H4	C2	H5	115.169
H6	C3	H7	115.169

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYP/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	-0.186
2	C	1.888
3	C	1.888
4	H	-0.898
5	H	-0.898
6	H	-0.898
7	H	-0.898

	x	y	z	Total
	0.000	0.000	-2.024	2.024
CHELPG
AIM
ESP

<r²>	57.502
(<r²>)^1/2	7.583

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)