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	hartrees
Energy at 0K	-475.539210
Energy at 298.15K
HF Energy	-475.539210
Nuclear repulsion energy	78.788900

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	3192	3038	28.55	187.07	0.13	0.23
2	A₁	1854	1765	431.17	22.90	0.20	0.33
3	A₁	1381	1315	0.84	16.18	0.62	0.77
4	A₁	874	832	17.14	32.91	0.21	0.35
5	B₁	731	695	107.57	5.75	0.75	0.86
6	B₁	429	408	7.15	0.03	0.75	0.86
7	B₂	3281	3123	6.08	100.90	0.75	0.86
8	B₂	937	892	0.06	0.30	0.75	0.86
9	B₂	362	344	3.12	0.28	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.755
C2	0.000	-0.446
S3	0.000	1.114
H4	0.934	-2.306
H5	-0.934	-2.306

	C1	C2	S3	H4	H5
C1		1.3091	2.8691	1.0845	1.0845
C2	1.3091		1.5600	2.0815	2.0815
S3	2.8691	1.5600		3.5454	3.5454
H4	1.0845	2.0815	3.5454		1.8682
H5	1.0845	2.0815	3.5454	1.8682

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.539
C2	C1	H5	120.539		H4	C1	H5	118.923

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: mPW1PW91/6-31+G**

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	0.033
2	C	-0.128
3	S	-0.307
4	H	0.202
5	H	0.202

	x	y	z	Total
	0.000	0.000	-1.233	1.233
CHELPG
AIM
ESP

<r²>	67.032
(<r²>)^1/2	8.187

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)