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	hartrees
Energy at 0K	-476.768290
Energy at 298.15K	-476.772753
HF Energy	-476.768290
Nuclear repulsion energy	100.713863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3157	14.96
2	A₁	1495	1495	1.81
3	A₁	1157	1157	2.07
4	A₁	1042	1042	0.73
5	A₁	648	648	28.09
6	A₂	3249	3249	0.00
7	A₂	1194	1194	0.00
8	A₂	895	895	0.00
9	B₁	3262	3262	3.10
10	B₁	953	953	2.86
11	B₁	843	843	0.67
12	B₂	3154	3154	11.90
13	B₂	1462	1462	1.41
14	B₂	1070	1070	23.04
15	B₂	690	690	0.39

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.871
C2	0.000	0.740	-0.803
C3	0.000	-0.740	-0.803
H4	-0.920	1.255	-1.076
H5	0.920	1.255	-1.076
H6	0.920	-1.255	-1.076
H7	-0.920	-1.255	-1.076

	S1	C2	C3	H4	H5	H6	H7
S1		1.8299	1.8299	2.4922	2.4922	2.4922	2.4922
C2	1.8299		1.4803	1.0893	1.0893	2.2140	2.2140
C3	1.8299	1.4803		2.2140	2.2140	1.0893	1.0893
H4	2.4922	1.0893	2.2140		1.8406	3.1124	2.5098
H5	2.4922	1.0893	2.2140	1.8406		2.5098	3.1124
H6	2.4922	2.2140	1.0893	3.1124	2.5098		1.8406
H7	2.4922	2.2140	1.0893	2.5098	3.1124	1.8406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.141	S1	C2	H4	114.864
S1	C2	H5	114.864	S1	C3	C2	66.141
S1	C3	H6	114.864	S1	C3	H7	114.864
C2	S1	C3	47.718	C2	C3	H6	118.199
C2	C3	H7	118.199	C3	C2	H4	118.199
C3	C2	H5	118.199	H4	C2	H5	115.318
H6	C3	H7	115.318

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/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	-0.170
2	C	1.480
3	C	1.480
4	H	-0.698
5	H	-0.698
6	H	-0.698
7	H	-0.698

	x	y	z	Total
	0.000	0.000	-2.082	2.082
CHELPG
AIM
ESP

<r²>	56.806
(<r²>)^1/2	7.537

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)