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	hartrees
Energy at 0K	-492.862949
Energy at 298.15K	-492.866668
HF Energy	-492.862949
Nuclear repulsion energy	94.199361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3569	46.73
2	A'	3565	3432	52.27
3	A'	3108	2992	27.31
4	A'	1644	1583	190.55
5	A'	1460	1406	179.68
6	A'	1315	1266	147.84
7	A'	1144	1101	21.57
8	A'	880	847	18.06
9	A'	435	419	1.80
10	A"	957	921	33.95
11	A"	619	596	4.61
12	A"	381	367	216.41

Atom	x (Å)	y (Å)
C1	0.000	0.641
S2	-0.780	-0.811
N3	1.334	0.825
H4	-0.554	1.584
H5	1.949	0.022
H6	1.741	1.749

	C1	S2	N3	H4	H5	H6
C1		1.6484	1.3466	1.0935	2.0450	2.0636
S2	1.6484		2.6729	2.4057	2.8528	3.5929
N3	1.3466	2.6729		2.0348	1.0118	1.0098
H4	1.0935	2.4057	2.0348		2.9505	2.3009
H5	2.0450	2.8528	1.0118	2.9505		1.7402
H6	2.0636	3.5929	1.0098	2.3009	1.7402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.575	C1	N3	H6	121.615
S2	C1	N3	126.079	S2	C1	H4	121.328
H5	N3	H6	118.810

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.080
2	S	-0.280
3	N	-0.424
4	H	0.157
5	H	0.322
6	H	0.306

	x	y	z	Total
	3.255	3.163	0.000	4.539
CHELPG
AIM
ESP

	x	y	z
x	7.404	2.148	0.000
y	2.148	7.633	0.000
z	0.000	0.000	3.842

<r²>	68.045
(<r²>)^1/2	8.249

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)