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	hartrees
Energy at 0K	-476.772549
Energy at 298.15K	-476.776996
HF Energy	-476.772549
Nuclear repulsion energy	101.349470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3129	15.92
2	A₁	1488	1488	2.40
3	A₁	1151	1151	1.18
4	A₁	1040	1040	0.94
5	A₁	650	650	23.99
6	A₂	3209	3209	0.00
7	A₂	1191	1191	0.00
8	A₂	899	899	0.00
9	B₁	3223	3223	2.79
10	B₁	956	956	3.30
11	B₁	833	833	0.66
12	B₂	3128	3128	11.09
13	B₂	1463	1463	1.26
14	B₂	1072	1072	22.16
15	B₂	693	693	0.52

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.864
C2	0.000	0.739	-0.795
C3	0.000	-0.739	-0.795
H4	-0.914	1.251	-1.070
H5	0.914	1.251	-1.070
H6	0.914	-1.251	-1.070
H7	-0.914	-1.251	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8159	1.8159	2.4774	2.4774	2.4774	2.4774
C2	1.8159		1.4771	1.0828	1.0828	2.2062	2.2062
C3	1.8159	1.4771		2.2062	2.2062	1.0828	1.0828
H4	2.4774	1.0828	2.2062		1.8271	3.0976	2.5014
H5	2.4774	1.0828	2.2062	1.8271		2.5014	3.0976
H6	2.4774	2.2062	1.0828	3.0976	2.5014		1.8271
H7	2.4774	2.2062	1.0828	2.5014	3.0976	1.8271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.002	S1	C2	H4	115.097
S1	C2	H5	115.097	S1	C3	C2	66.002
S1	C3	H6	115.097	S1	C3	H7	115.097
C2	S1	C3	47.996	C2	C3	H6	118.231
C2	C3	H7	118.231	C3	C2	H4	118.231
C3	C2	H5	118.231	H4	C2	H5	115.073
H6	C3	H7	115.073

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3PW91/daug-cc-pVTZ

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	-0.382
2	C	-0.481
3	C	-0.481
4	H	0.336
5	H	0.336
6	H	0.336
7	H	0.336

	x	y	z	Total
	0.000	0.000	-1.936	1.936
CHELPG
AIM
ESP

<r²>	56.234
(<r²>)^1/2	7.499

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)