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	hartrees
Energy at 0K	-492.622377
Energy at 298.15K	-492.626029
HF Energy	-492.622377
Nuclear repulsion energy	94.192204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3557	31.34
2	A'	3461	3423	25.43
3	A'	3007	2974	29.70
4	A'	1577	1559	172.71
5	A'	1410	1394	163.52
6	A'	1280	1266	82.83
7	A'	1102	1090	15.52
8	A'	864	854	11.56
9	A'	418	413	2.39
10	A"	918	907	29.67
11	A"	614	607	1.60
12	A"	345	341	156.62

Atom	x (Å)	y (Å)
C1	0.000	0.642
S2	-0.780	-0.809
N3	1.335	0.820
H4	-0.552	1.592
H5	1.945	0.008
H6	1.747	1.746

	C1	S2	N3	H4	H5	H6
C1		1.6470	1.3469	1.0990	2.0460	2.0669
S2	1.6470		2.6697	2.4112	2.8451	3.5938
N3	1.3469	2.6697		2.0394	1.0160	1.0138
H4	1.0990	2.4112	2.0394		2.9578	2.3048
H5	2.0460	2.8451	1.0160	2.9578		1.7500
H6	2.0669	3.5938	1.0138	2.3048	1.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.309	C1	N3	H6	121.572
S2	C1	N3	125.877	S2	C1	H4	121.539
H5	N3	H6	119.119

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBEPBEultrafine/aug-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	-0.140
2	S	-0.270
3	N	-0.087
4	H	0.346
5	H	0.077
6	H	0.073

	x	y	z	Total
	3.113	2.933	0.000	4.277
CHELPG
AIM
ESP

	x	y	z
x	8.825	1.898	0.000
y	1.898	8.543	0.000
z	0.000	0.000	5.179

<r²>	67.928
(<r²>)^1/2	8.242

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)