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	hartrees
Energy at 0K	-492.899797
Energy at 298.15K	-492.903517
HF Energy	-492.899797
Nuclear repulsion energy	94.339460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3571	28.75
2	A'	3566	3446	40.61
3	A'	3096	2992	35.11
4	A'	1677	1620	173.44
5	A'	1476	1426	186.50
6	A'	1328	1283	138.52
7	A'	1157	1118	23.46
8	A'	879	850	21.02
9	A'	438	423	2.01
10	A"	958	925	35.67
11	A"	634	613	8.76
12	A"	368	355	235.56

Atom	x (Å)	y (Å)
C1	0.000	0.640
S2	-0.775	-0.815
N3	1.326	0.834
H4	-0.562	1.576
H5	1.947	0.038
H6	1.727	1.758

	C1	S2	N3	H4	H5	H6
C1		1.6485	1.3402	1.0918	2.0382	2.0577
S2	1.6485		2.6709	2.4005	2.8529	3.5894
N3	1.3402	2.6709		2.0288	1.0094	1.0077
H4	1.0918	2.4005	2.0288		2.9431	2.2966
H5	2.0382	2.8529	1.0094	2.9431		1.7340
H6	2.0577	3.5894	1.0077	2.2966	1.7340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.663	C1	N3	H6	121.777
S2	C1	N3	126.360	S2	C1	H4	120.974
H5	N3	H6	118.559

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3LYPultrafine/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	-0.140
2	S	-0.170
3	N	-0.650
4	H	0.224
5	H	0.377
6	H	0.359

	x	y	z	Total
	3.409	3.275	0.000	4.728
CHELPG
AIM
ESP

	x	y	z
x	6.439	2.367	0.000
y	2.367	6.885	0.000
z	0.000	0.000	2.487

<r²>	67.842
(<r²>)^1/2	8.237

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)