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	hartrees
Energy at 0K	-492.602556
Energy at 298.15K	-492.606210
HF Energy	-492.602556
Nuclear repulsion energy	93.970235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3575	29.76
2	A'	3471	3440	30.74
3	A'	3013	2986	35.54
4	A'	1587	1573	182.00
5	A'	1420	1407	165.41
6	A'	1293	1282	77.53
7	A'	1108	1098	16.95
8	A'	862	854	13.32
9	A'	422	418	2.21
10	A"	919	910	38.04
11	A"	618	612	4.01
12	A"	343	340	191.04

Atom	x (Å)	y (Å)
C1	0.000	0.643
S2	-0.780	-0.814
N3	1.335	0.829
H4	-0.559	1.591
H5	1.950	0.019
H6	1.742	1.759

	C1	S2	N3	H4	H5	H6
C1		1.6525	1.3476	1.1009	2.0477	2.0691
S2	1.6525		2.6778	2.4152	2.8543	3.6031
N3	1.3476	2.6778		2.0416	1.0176	1.0155
H4	1.1009	2.4152	2.0416		2.9615	2.3077
H5	2.0477	2.8543	1.0176	2.9615		1.7528
H6	2.0691	3.6031	1.0155	2.3077	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.283	C1	N3	H6	121.599
S2	C1	N3	126.098	S2	C1	H4	121.303
H5	N3	H6	119.118

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBEPBE/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	-0.128
2	S	-0.161
3	N	-0.333
4	H	0.140
5	H	0.250
6	H	0.231

	x	y	z	Total
	3.374	3.136	0.000	4.607
CHELPG
AIM
ESP

	x	y	z
x	6.766	2.408	0.000
y	2.408	7.093	0.000
z	0.000	0.000	2.596

<r²>	68.119
(<r²>)^1/2	8.253

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)