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	hartrees
Energy at 0K	-492.849923
Energy at 298.15K	-492.853546
HF Energy	-492.849923
Nuclear repulsion energy	93.545780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3566	15.77
2	A'	3446	3438	17.36
3	A'	3003	2996	43.74
4	A'	1625	1621	146.44
5	A'	1423	1420	159.02
6	A'	1284	1281	121.97
7	A'	1121	1118	18.12
8	A'	843	841	16.87
9	A'	424	423	2.31
10	A"	916	913	39.20
11	A"	614	613	4.50
12	A"	328	327	218.19

Atom	x (Å)	y (Å)
C1	0.000	0.646
S2	-0.782	-0.821
N3	1.339	0.838
H4	-0.560	1.592
H5	1.963	0.034
H6	1.746	1.769

	C1	S2	N3	H4	H5	H6
C1		1.6625	1.3524	1.0991	2.0559	2.0764
S2	1.6625		2.6930	2.4229	2.8755	3.6200
N3	1.3524	2.6930		2.0427	1.0177	1.0165
H4	1.0991	2.4229	2.0427		2.9648	2.3129
H5	2.0559	2.8755	1.0177	2.9648		1.7485
H6	2.0764	3.6200	1.0165	2.3129	1.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.655	C1	N3	H6	121.806
S2	C1	N3	126.253	S2	C1	H4	121.294
H5	N3	H6	118.539

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: BLYP/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	-0.147
2	S	-0.160
3	N	-0.603
4	H	0.209
5	H	0.359
6	H	0.341

	x	y	z	Total
	3.381	3.164	0.000	4.630
CHELPG
AIM
ESP

	x	y	z
x	6.818	2.476	0.000
y	2.476	7.152	0.000
z	0.000	0.000	2.521

<r²>	68.800
(<r²>)^1/2	8.295

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)