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	hartrees
Energy at 0K	-492.855688
Energy at 298.15K	-492.859386
HF Energy	-492.855688
Nuclear repulsion energy	94.273262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3713	3568	41.32
2	A'	3572	3432	50.75
3	A'	3106	2984	27.13
4	A'	1648	1583	190.25
5	A'	1472	1414	166.87
6	A'	1327	1275	106.71
7	A'	1145	1100	19.30
8	A'	881	847	15.60
9	A'	435	418	2.59
10	A"	965	927	24.53
11	A"	634	609	10.27
12	A"	353	339	215.81

Atom	x (Å)	y (Å)
C1	0.000	0.642
S2	-0.778	-0.812
N3	1.331	0.827
H4	-0.553	1.586
H5	1.942	0.022
H6	1.738	1.750

	C1	S2	N3	H4	H5	H6
C1		1.6489	1.3434	1.0938	2.0390	2.0611
S2	1.6489		2.6702	2.4082	2.8449	3.5905
N3	1.3434	2.6702		2.0308	1.0109	1.0090
H4	1.0938	2.4082	2.0308		2.9448	2.2969
H5	2.0390	2.8449	1.0109	2.9448		1.7399
H6	2.0611	3.5905	1.0090	2.2969	1.7399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.336	C1	N3	H6	121.718
S2	C1	N3	126.037	S2	C1	H4	121.496
H5	N3	H6	118.946

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3LYP/6-31G**

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	0.013
2	S	-0.215
3	N	-0.512
4	H	0.135
5	H	0.295
6	H	0.283

	x	y	z	Total
	3.370	3.234	0.000	4.671
CHELPG
AIM
ESP

	x	y	z
x	6.158	2.158	0.000
y	2.158	6.534	0.000
z	0.000	0.000	2.421

<r²>	67.431
(<r²>)^1/2	8.212

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)