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	hartrees
Energy at 0K	-490.371081
Energy at 298.15K	-490.374977
HF Energy	-490.371081
Nuclear repulsion energy	93.024274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3480	36.74
2	A'	3481	3359	53.55
3	A'	3142	3032	18.97
4	A'	1688	1629	131.55
5	A'	1474	1422	140.64
6	A'	1343	1296	125.12
7	A'	1165	1124	17.40
8	A'	823	794	18.62
9	A'	425	410	3.24
10	A"	985	951	34.34
11	A"	711	686	159.83
12	A"	554	535	150.34

Atom	x (Å)	y (Å)
C1	0.000	0.667
S2	-0.775	-0.841
N3	1.327	0.859
H4	-0.576	1.591
H5	1.948	0.052
H6	1.736	1.789

	C1	S2	N3	H4	H5	H6
C1		1.6956	1.3412	1.0888	2.0424	2.0673
S2	1.6956		2.7036	2.4401	2.8654	3.6365
N3	1.3412	2.7036		2.0395	1.0175	1.0162
H4	1.0888	2.4401	2.0395		2.9559	2.3209
H5	2.0424	2.8654	1.0175	2.9559		1.7497
H6	2.0673	3.6365	1.0162	2.3209	1.7497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.339	C1	N3	H6	121.945
S2	C1	N3	125.417	S2	C1	H4	120.856
H5	N3	H6	118.716

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3LYP/3-21G

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	-0.254
2	S	0.002
3	N	-0.659
4	H	0.234
5	H	0.345
6	H	0.331

	x	y	z	Total
	3.641	3.610	0.000	5.127
CHELPG
AIM
ESP

	x	y	z
x	5.400	2.247	0.000
y	2.247	6.133	0.000
z	0.000	0.000	1.688

<r²>	68.924
(<r²>)^1/2	8.302

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)