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	hartrees
Energy at 0K	-474.416967
Energy at 298.15K
HF Energy	-474.416967
Nuclear repulsion energy	79.599947

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	3297	2989	21.83	152.47	0.12	0.22
2	A₁	1923	1743	593.07	56.97	0.23	0.37
3	A₁	1499	1359	4.75	18.79	0.51	0.68
4	A₁	907	822	41.08	37.49	0.22	0.36
5	B₁	881	798	85.76	7.28	0.75	0.86
6	B₁	467	423	6.40	0.43	0.75	0.86
7	B₂	3388	3071	2.47	84.50	0.75	0.86
8	B₂	1026	930	0.73	0.39	0.75	0.86
9	B₂	401	364	1.12	0.41	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.737
C2	0.000	-0.444
S3	0.000	1.102
H4	0.928	-2.276
H5	-0.928	-2.276

	C1	C2	S3	H4	H5
C1		1.2931	2.8397	1.0725	1.0725
C2	1.2931		1.5467	2.0530	2.0530
S3	2.8397	1.5467		3.5032	3.5032
H4	1.0725	2.0530	3.5032		1.8552
H5	1.0725	2.0530	3.5032	1.8552

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.132
C2	C1	H5	120.132		H4	C1	H5	119.737

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HF/Def2TZVPP

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	-0.109
2	C	-0.016
3	S	-0.066
4	H	0.095
5	H	0.095

	x	y	z	Total
	0.000	0.000	-1.482	1.482
CHELPG
AIM
ESP

<r²>	66.092
(<r²>)^1/2	8.130

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CS (Thioketene)