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	hartrees
Energy at 0K	-492.543644
Energy at 298.15K	-492.547234
HF Energy	-492.543644
Nuclear repulsion energy	93.836231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3543	29.22
2	A'	3470	3413	28.98
3	A'	3032	2982	33.33
4	A'	1612	1586	176.96
5	A'	1437	1413	157.18
6	A'	1305	1284	66.83
7	A'	1118	1099	15.74
8	A'	868	854	10.76
9	A'	422	415	2.81
10	A"	924	909	31.06
11	A"	622	611	4.92
12	A"	298	293	216.10

Atom	x (Å)	y (Å)
C1	0.000	0.645
S2	-0.783	-0.812
N3	1.339	0.823
H4	-0.548	1.602
H5	1.951	0.007
H6	1.758	1.751

	C1	S2	N3	H4	H5	H6
C1		1.6542	1.3505	1.1034	2.0524	2.0776
S2	1.6542		2.6791	2.4259	2.8542	3.6099
N3	1.3505	2.6791		2.0414	1.0203	1.0185
H4	1.1034	2.4259	2.0414		2.9648	2.3115
H5	2.0524	2.8542	1.0203	2.9648		1.7547
H6	2.0776	3.6099	1.0185	2.3115	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.274	C1	N3	H6	121.935
S2	C1	N3	125.856	S2	C1	H4	121.944
H5	N3	H6	118.792

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.076
2	S	-0.194
3	N	-0.615
4	H	0.182
5	H	0.357
6	H	0.346

	x	y	z	Total
	3.408	3.138	0.000	4.633
CHELPG
AIM
ESP

	x	y	z
x	6.363	2.208	0.000
y	2.208	6.634	0.000
z	0.000	0.000	2.414

<r²>	67.817
(<r²>)^1/2	8.235

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)