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	hartrees
Energy at 0K	-492.906931
Energy at 298.15K	-492.910635
HF Energy	-492.906931
Nuclear repulsion energy	94.346660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3679	36.51
2	A'	3544	3544	44.64
3	A'	3092	3092	32.99
4	A'	1648	1648	169.92
5	A'	1465	1465	176.47
6	A'	1323	1323	130.90
7	A'	1141	1141	20.36
8	A'	880	880	16.21
9	A'	427	427	1.97
10	A"	960	960	35.55
11	A"	632	632	5.26
12	A"	357	357	203.32

Atom	x (Å)	y (Å)
C1	0.000	0.641
S2	-0.777	-0.811
N3	1.330	0.825
H4	-0.555	1.582
H5	1.944	0.022
H6	1.736	1.749

	C1	S2	N3	H4	H5	H6
C1		1.6471	1.3429	1.0920	2.0398	2.0593
S2	1.6471		2.6681	2.4029	2.8456	3.5874
N3	1.3429	2.6681		2.0313	1.0106	1.0088
H4	1.0920	2.4029	2.0313		2.9453	2.2971
H5	2.0398	2.8456	1.0106	2.9453		1.7393
H6	2.0593	3.5874	1.0088	2.2971	1.7393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.487	C1	N3	H6	121.595
S2	C1	N3	126.038	S2	C1	H4	121.297
H5	N3	H6	118.918

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: TPSSh/6-311G**

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	-0.090
2	S	-0.182
3	N	-0.363
4	H	0.138
5	H	0.259
6	H	0.237

	x	y	z	Total
	3.430	3.252	0.000	4.727
CHELPG
AIM
ESP

	x	y	z
x	6.479	2.346	0.000
y	2.346	6.864	0.000
z	0.000	0.000	2.557

<r²>	67.636
(<r²>)^1/2	8.224

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)