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	hartrees
Energy at 0K	-492.642962
Energy at 298.15K	-492.646673
HF Energy	-492.461574
Nuclear repulsion energy	94.702384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3748	3748	52.25
2	A'	3606	3606	71.79
3	A'	3134	3134	20.85
4	A'	1650	1650	171.90
5	A'	1478	1478	181.49
6	A'	1336	1336	106.34
7	A'	1147	1147	16.04
8	A'	893	893	11.88
9	A'	437	437	2.37
10	A"	981	981	20.95
11	A"	644	644	5.43
12	A"	347	347	179.50

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.776	-0.805
N3	1.328	0.817
H4	-0.546	1.582
H5	1.933	0.012
H6	1.738	1.734

	C1	S2	N3	H4	H5	H6
C1		1.6393	1.3400	1.0905	2.0322	2.0548
S2	1.6393		2.6572	2.3986	2.8302	3.5738
N3	1.3400	2.6572		2.0246	1.0070	1.0046
H4	1.0905	2.3986	2.0246		2.9349	2.2898
H5	2.0322	2.8302	1.0070	2.9349		1.7329
H6	2.0548	3.5738	1.0046	2.2898	1.7329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.283	C1	N3	H6	121.761
S2	C1	N3	125.925	S2	C1	H4	121.661
H5	N3	H6	118.956

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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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All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)