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	hartrees
Energy at 0K	-492.202878
Energy at 298.15K	-492.206578
HF Energy	-491.636664
Nuclear repulsion energy	94.760223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3590	54.42
2	A'	3624	3456	79.12
3	A'	3132	2987	15.45
4	A'	1669	1592	181.99
5	A'	1484	1415	200.62
6	A'	1322	1260	189.63
7	A'	1155	1102	25.92
8	A'	899	857	17.66
9	A'	437	417	1.56
10	A"	979	934	26.86
11	A"	626	597	2.41
12	A"	338	322	183.89

Atom	x (Å)	y (Å)
C1	0.000	0.638
S2	-0.777	-0.804
N3	1.329	0.815
H4	-0.550	1.578
H5	1.936	0.014
H6	1.733	1.734

	C1	S2	N3	H4	H5	H6
C1		1.6370	1.3411	1.0893	2.0344	2.0510
S2	1.6370		2.6562	2.3923	2.8332	3.5691
N3	1.3411	2.6562		2.0279	1.0057	1.0035
H4	1.0893	2.3923	2.0279		2.9373	2.2885
H5	2.0344	2.8332	1.0057	2.9373		1.7322
H6	2.0510	3.5691	1.0035	2.2885	1.7322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.511	C1	N3	H6	121.371
S2	C1	N3	125.936	S2	C1	H4	121.371
H5	N3	H6	119.118

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: QCISD/6-311+G(3df,2p)

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: QCISD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)