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	hartrees
Energy at 0K	-492.621026
Energy at 298.15K
HF Energy	-492.471700
Nuclear repulsion energy	94.136754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3720	3564	48.40
2	A'	3569	3420	57.16
3	A'	3118	2988	31.05
4	A'	1625	1557	200.37
5	A'	1470	1408	140.16
6	A'	1326	1270	92.94
7	A'	1139	1091	13.88
8	A'	891	854	9.99
9	A'	434	415	2.21
10	A"	964	924	23.91
11	A"	635	608	3.48
12	A"	269	257	181.55

Atom	x (Å)	y (Å)
C1	0.000	0.643
S2	-0.780	-0.811
N3	1.335	0.823
H4	-0.551	1.596
H5	1.941	0.010
H6	1.745	1.747

	C1	S2	N3	H4	H5	H6
C1		1.6498	1.3466	1.1008	2.0420	2.0649
S2	1.6498		2.6718	2.4180	2.8422	3.5941
N3	1.3466	2.6718		2.0378	1.0141	1.0117
H4	1.1008	2.4180	2.0378		2.9540	2.3004
H5	2.0420	2.8422	1.0141	2.9540		1.7484
H6	2.0649	3.5941	1.0117	2.3004	1.7484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.093	C1	N3	H6	121.584
S2	C1	N3	125.862	S2	C1	H4	121.782
H5	N3	H6	119.323

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	-0.004
2	S	-0.230
3	N	-0.047
4	H	0.056
5	H	0.115
6	H	0.111

	x	y	z	Total
	3.232	3.015	0.000	4.420
CHELPG
AIM
ESP

	x	y	z
x	6.136	2.156	0.000
y	2.156	6.522	0.000
z	0.000	0.000	2.366

<r²>	67.524
(<r²>)^1/2	8.217

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)