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	hartrees
Energy at 0K	-492.619359
Energy at 298.15K	-492.622993
HF Energy	-492.619359
Nuclear repulsion energy	94.332109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3563	30.73
2	A'	3468	3426	24.96
3	A'	3005	2969	32.73
4	A'	1576	1557	176.35
5	A'	1414	1397	150.44
6	A'	1283	1267	75.81
7	A'	1105	1091	14.73
8	A'	868	857	9.95
9	A'	419	414	2.31
10	A"	921	910	27.82
11	A"	620	612	2.30
12	A"	330	326	159.21

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.781	-0.805
N3	1.335	0.816
H4	-0.549	1.592
H5	1.943	0.002
H6	1.750	1.741

	C1	S2	N3	H4	H5	H6
C1		1.6419	1.3471	1.0997	2.0446	2.0680
S2	1.6419		2.6658	2.4086	2.8405	3.5900
N3	1.3471	2.6658		2.0378	1.0158	1.0137
H4	1.0997	2.4086	2.0378		2.9558	2.3035
H5	2.0446	2.8405	1.0158	2.9558		1.7500
H6	2.0680	3.5900	1.0137	2.3035	1.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.173	C1	N3	H6	121.677
S2	C1	N3	125.934	S2	C1	H4	121.676
H5	N3	H6	119.150

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBEPBE/Def2TZVPP

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	0.025
2	S	-0.286
3	N	-0.192
4	H	0.096
5	H	0.181
6	H	0.177

	x	y	z	Total
	3.138	2.872	0.000	4.254
CHELPG
AIM
ESP

	x	y	z
x	7.506	2.087	0.000
y	2.087	7.573	0.000
z	0.000	0.000	3.862

<r²>	67.521
(<r²>)^1/2	8.217

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)