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	hartrees
Energy at 0K	-475.552274
Energy at 298.15K
HF Energy	-475.552274
Nuclear repulsion energy	78.894242

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	3191	3052	29.11	189.56	0.13	0.23
2	A₁	1859	1778	429.21	23.46	0.20	0.33
3	A₁	1377	1317	0.77	16.47	0.62	0.77
4	A₁	877	839	16.64	32.64	0.21	0.35
5	B₁	727	696	104.43	5.34	0.75	0.86
6	B₁	429	410	6.90	0.03	0.75	0.86
7	B₂	3280	3138	5.30	102.69	0.75	0.86
8	B₂	932	891	0.04	0.27	0.75	0.86
9	B₂	361	345	3.00	0.28	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.753
C2	0.000	-0.445
S3	0.000	1.112
H4	0.933	-2.304
H5	-0.933	-2.304

	C1	C2	S3	H4	H5
C1		1.3078	2.8653	1.0835	1.0835
C2	1.3078		1.5575	2.0795	2.0795
S3	2.8653	1.5575		3.5410	3.5410
H4	1.0835	2.0795	3.5410		1.8666
H5	1.0835	2.0795	3.5410	1.8666

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.534
C2	C1	H5	120.534		H4	C1	H5	118.931

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B1B95/6-31+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	-0.034
2	C	-0.145
3	S	-0.205
4	H	0.192
5	H	0.192

	x	y	z	Total
	0.000	0.000	-1.194	1.194
CHELPG
AIM
ESP

<r²>	66.883
(<r²>)^1/2	8.178

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)