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	hartrees
Energy at 0K	-470.154871
Energy at 298.15K
HF Energy	-470.154871
Nuclear repulsion energy	78.559622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3420	3420	76.78	85.07	0.13	0.24
2	A₁	2044	2044	172.29	0.40	0.10	0.18
3	A₁	1549	1549	0.09	23.66	0.66	0.80
4	A₁	931	931	5.67	21.23	0.32	0.48
5	B₁	801	801	57.04	0.00	0.75	0.86
6	B₁	415	415	0.34	0.75	0.75	0.86
7	B₂	3560	3560	7.57	66.57	0.75	0.86
8	B₂	1044	1044	0.88	0.46	0.75	0.86
9	B₂	356	356	0.26	0.30	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.760
C2	0.000	-0.442
S3	0.000	1.117
H4	0.934	-2.329
H5	-0.934	-2.329

	C1	C2	S3	H4	H5
C1		1.3177	2.8765	1.0933	1.0933
C2	1.3177		1.5588	2.1049	2.1049
S3	2.8765	1.5588		3.5696	3.5696
H4	1.0933	2.1049	3.5696		1.8674
H5	1.0933	2.1049	3.5696	1.8674

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.352
C2	C1	H5	121.352		H4	C1	H5	117.297

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: wB97X-D/STO-3G

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	C	-0.237
2	C	-0.120
3	S	0.175
4	H	0.091
5	H	0.091

	x	y	z	Total
	0.000	0.000	0.030	0.030
CHELPG
AIM
ESP

<r²>	65.817
(<r²>)^1/2	8.113

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CH₂CS (Thioketene)