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	hartrees
Energy at 0K	-492.928089
Energy at 298.15K	-492.931818
HF Energy	-492.928089
Nuclear repulsion energy	94.601387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3565	42.43
2	A'	3552	3436	45.61
3	A'	3088	2988	23.35
4	A'	1637	1584	170.45
5	A'	1457	1410	173.56
6	A'	1309	1266	144.09
7	A'	1143	1105	20.54
8	A'	881	852	17.26
9	A'	434	420	2.21
10	A"	962	930	26.78
11	A"	627	607	3.86
12	A"	374	362	169.38

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.775	-0.809
N3	1.327	0.823
H4	-0.555	1.576
H5	1.941	0.024
H6	1.729	1.745

	C1	S2	N3	H4	H5	H6
C1		1.6420	1.3400	1.0890	2.0360	2.0529
S2	1.6420		2.6616	2.3945	2.8412	3.5770
N3	1.3400	2.6616		2.0270	1.0077	1.0056
H4	1.0890	2.3945	2.0270		2.9389	2.2907
H5	2.0360	2.8412	1.0077	2.9389		1.7338
H6	2.0529	3.5770	1.0056	2.2907	1.7338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.606	C1	N3	H6	121.495
S2	C1	N3	126.099	S2	C1	H4	121.178
H5	N3	H6	118.900

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.146
2	S	-0.266
3	N	-0.135
4	H	0.379
5	H	0.088
6	H	0.080

	x	y	z	Total
	3.126	3.047	0.000	4.365
CHELPG
AIM
ESP

	x	y	z
x	8.435	1.829	0.000
y	1.829	8.236	0.000
z	0.000	0.000	5.098

<r²>	67.570
(<r²>)^1/2	8.220

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)