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	hartrees
Energy at 0K	-476.802792
Energy at 298.15K	-476.807264
HF Energy	-476.802792
Nuclear repulsion energy	101.387863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3018	14.68
2	A₁	1509	1443	2.01
3	A₁	1150	1100	1.44
4	A₁	1052	1007	0.83
5	A₁	645	617	27.20
6	A₂	3235	3095	0.00
7	A₂	1209	1157	0.00
8	A₂	901	862	0.00
9	B₁	3249	3108	2.74
10	B₁	958	916	3.02
11	B₁	855	818	0.67
12	B₂	3152	3015	10.73
13	B₂	1481	1417	1.64
14	B₂	1089	1042	22.83
15	B₂	696	666	0.61

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.864
C2	0.000	0.738	-0.794
C3	0.000	-0.738	-0.794
H4	-0.912	1.248	-1.072
H5	0.912	1.248	-1.072
H6	0.912	-1.248	-1.072
H7	-0.912	-1.248	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8149	1.8149	2.4768	2.4768	2.4768	2.4768
C2	1.8149		1.4754	1.0813	1.0813	2.2025	2.2025
C3	1.8149	1.4754		2.2025	2.2025	1.0813	1.0813
H4	2.4768	1.0813	2.2025		1.8244	3.0914	2.4957
H5	2.4768	1.0813	2.2025	1.8244		2.4957	3.0914
H6	2.4768	2.2025	1.0813	3.0914	2.4957		1.8244
H7	2.4768	2.2025	1.0813	2.4957	3.0914	1.8244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.017	S1	C2	H4	115.210
S1	C2	H5	115.210	S1	C3	C2	66.017
S1	C3	H6	115.210	S1	C3	H7	115.210
C2	S1	C3	47.966	C2	C3	H6	118.151
C2	C3	H7	118.151	C3	C2	H4	118.151
C3	C2	H5	118.151	H4	C2	H5	115.051
H6	C3	H7	115.051

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/aug-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	-0.043
2	C	-0.490
3	C	-0.490
4	H	0.255
5	H	0.255
6	H	0.255
7	H	0.255

	x	y	z	Total
	0.000	0.000	-1.991	1.991
CHELPG
AIM
ESP

<r²>	56.194
(<r²>)^1/2	7.496

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)