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	hartrees
Energy at 0K	-475.589876
Energy at 298.15K
HF Energy	-475.589876
Nuclear repulsion energy	78.190416

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	3148	3045	20.51	208.85	0.10	0.19
2	A₁	1816	1757	389.81	19.06	0.21	0.35
3	A₁	1371	1326	1.06	17.77	0.56	0.72
4	A₁	855	827	13.47	39.36	0.15	0.25
5	B₁	710	686	78.17	4.24	0.75	0.86
6	B₁	402	389	6.06	0.20	0.75	0.86
7	B₂	3239	3133	2.36	103.57	0.75	0.86
8	B₂	919	889	0.56	0.20	0.75	0.86
9	B₂	349	338	2.44	0.03	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.768
C2	0.000	-0.451
S3	0.000	1.123
H4	0.939	-2.323
H5	-0.939	-2.323

	C1	C2	S3	H4	H5
C1		1.3169	2.8911	1.0902	1.0902
C2	1.3169		1.5742	2.0936	2.0936
S3	2.8911	1.5742		3.5711	3.5711
H4	1.0902	2.0936	3.5711		1.8773
H5	1.0902	2.0936	3.5711	1.8773

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.570
C2	C1	H5	120.570		H4	C1	H5	118.860

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: TPSSh/aug-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	C	0.477
2	C	0.039
3	S	-0.029
4	H	-0.243
5	H	-0.243

	x	y	z	Total
	0.000	0.000	-1.205	1.205
CHELPG
AIM
ESP

<r²>	67.829
(<r²>)^1/2	8.236

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)