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	hartrees
Energy at 0K	-492.924950
Energy at 298.15K	-492.928663
HF Energy	-492.924950
Nuclear repulsion energy	94.608285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3566	40.59
2	A'	3555	3436	44.50
3	A'	3085	2982	27.40
4	A'	1636	1582	171.44
5	A'	1461	1412	161.47
6	A'	1313	1269	127.42
7	A'	1143	1105	18.90
8	A'	882	852	15.28
9	A'	434	419	2.34
10	A"	963	931	24.32
11	A"	633	612	5.06
12	A"	356	344	171.53

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.775	-0.809
N3	1.327	0.824
H4	-0.555	1.576
H5	1.939	0.024
H6	1.729	1.745

	C1	S2	N3	H4	H5	H6
C1		1.6420	1.3396	1.0894	2.0339	2.0534
S2	1.6420		2.6616	2.3954	2.8387	3.5774
N3	1.3396	2.6616		2.0260	1.0076	1.0055
H4	1.0894	2.3954	2.0260		2.9372	2.2903
H5	2.0339	2.8387	1.0076	2.9372		1.7345
H6	2.0534	3.5774	1.0055	2.2903	1.7345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.442	C1	N3	H6	121.575
S2	C1	N3	126.127	S2	C1	H4	121.235
H5	N3	H6	118.982

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3LYP/cc-pVTZ

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	-0.030
2	S	-0.273
3	N	-0.152
4	H	0.131
5	H	0.166
6	H	0.158

	x	y	z	Total
	3.190	3.075	0.000	4.431
CHELPG
AIM
ESP

	x	y	z
x	6.992	2.093	0.000
y	2.093	7.200	0.000
z	0.000	0.000	3.440

<r²>	67.295
(<r²>)^1/2	8.203

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)