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	hartrees
Energy at 0K	-490.173067
Energy at 298.15K	-490.176909
HF Energy	-490.173067
Nuclear repulsion energy	93.629991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3362	25.21
2	A'	3391	3233	30.41
3	A'	3014	2874	31.30
4	A'	1628	1552	124.51
5	A'	1437	1370	141.58
6	A'	1303	1243	102.50
7	A'	1143	1090	11.32
8	A'	865	825	9.63
9	A'	426	406	2.94
10	A"	943	899	35.73
11	A"	673	642	94.86
12	A"	512	489	193.83

Atom	x (Å)	y (Å)
C1	0.000	0.644
S2	-0.787	-0.811
N3	1.346	0.822
H4	-0.551	1.599
H5	1.957	-0.002
H6	1.768	1.755

	C1	S2	N3	H4	H5	H6
C1		1.6540	1.3574	1.1024	2.0611	2.0881
S2	1.6540		2.6858	2.4210	2.8608	3.6209
N3	1.3574	2.6858		2.0499	1.0260	1.0244
H4	1.1024	2.4210	2.0499		2.9757	2.3243
H5	2.0611	2.8608	1.0260	2.9757		1.7674
H6	2.0881	3.6209	1.0244	2.3243	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.057	C1	N3	H6	121.863
S2	C1	N3	125.936	S2	C1	H4	121.592
H5	N3	H6	119.080

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBEPBE/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	-0.122
2	S	-0.116
3	N	-0.660
4	H	0.230
5	H	0.341
6	H	0.328

	x	y	z	Total
	3.481	3.142	0.000	4.689
CHELPG
AIM
ESP

	x	y	z
x	5.861	2.145	0.000
y	2.145	6.179	0.000
z	0.000	0.000	1.952

<r²>	67.984
(<r²>)^1/2	8.245

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)