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	hartrees
Energy at 0K	-492.409093
Energy at 298.15K	-492.412855
HF Energy	-491.637052
Nuclear repulsion energy	95.203281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3807	3807	60.93
2	A'	3668	3668	91.34
3	A'	3171	3171	12.97
4	A'	1681	1681	216.79
5	A'	1505	1505	226.66
6	A'	1336	1336	201.71
7	A'	1170	1170	27.63
8	A'	924	924	17.14
9	A'	444	444	1.55
10	A"	993	993	29.41
11	A"	636	636	3.36
12	A"	373	373	185.36

Atom	x (Å)	y (Å)
C1	0.000	0.632
S2	-0.774	-0.799
N3	1.324	0.811
H4	-0.549	1.569
H5	1.930	0.012
H6	1.726	1.727

	C1	S2	N3	H4	H5	H6
C1		1.6270	1.3364	1.0857	2.0273	2.0437
S2	1.6270		2.6445	2.3786	2.8228	3.5535
N3	1.3364	2.6445		2.0210	1.0025	1.0001
H4	1.0857	2.3786	2.0210		2.9274	2.2804
H5	2.0273	2.8228	1.0025	2.9274		1.7268
H6	2.0437	3.5535	1.0001	2.2804	1.7268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.494	C1	N3	H6	121.354
S2	C1	N3	126.072	S2	C1	H4	121.232
H5	N3	H6	119.152

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: MP3=FULL/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: MP3=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)