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	hartrees
Energy at 0K	-492.558608
Energy at 298.15K	-492.562240
HF Energy	-492.558608
Nuclear repulsion energy	94.155106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3589	33.87
2	A'	3485	3449	33.44
3	A'	3019	2988	27.36
4	A'	1583	1567	172.37
5	A'	1422	1407	163.99
6	A'	1296	1282	53.00
7	A'	1101	1090	13.03
8	A'	867	858	9.97
9	A'	419	415	2.91
10	A"	928	918	23.06
11	A"	626	619	3.08
12	A"	325	322	160.87

Atom	x (Å)	y (Å)
C1	0.000	0.642
S2	-0.781	-0.808
N3	1.336	0.819
H4	-0.547	1.599
H5	1.942	0.003
H6	1.754	1.743

	C1	S2	N3	H4	H5	H6
C1		1.6475	1.3473	1.1022	2.0450	2.0707
S2	1.6475		2.6698	2.4185	2.8417	3.5965
N3	1.3473	2.6698		2.0384	1.0167	1.0145
H4	1.1022	2.4185	2.0384		2.9575	2.3059
H5	2.0450	2.8417	1.0167	2.9575		1.7502
H6	2.0707	3.5965	1.0145	2.3059	1.7502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.119	C1	N3	H6	121.867
S2	C1	N3	125.821	S2	C1	H4	121.924
H5	N3	H6	119.014

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	0.069
2	S	-0.355
3	N	-0.403
4	H	0.139
5	H	0.279
6	H	0.271

	x	y	z	Total
	3.329	3.076	0.000	4.533
CHELPG
AIM
ESP

	x	y	z
x	6.810	2.009	0.000
y	2.009	6.882	0.000
z	0.000	0.000	3.177

<r²>	67.424
(<r²>)^1/2	8.211

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)