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	hartrees
Energy at 0K	-492.501925
Energy at 298.15K	-492.505777
HF Energy	-492.501925
Nuclear repulsion energy	92.543309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3619	3569	23.77
2	A'	3476	3428	28.80
3	A'	3085	3042	25.49
4	A'	1641	1619	149.03
5	A'	1444	1424	156.66
6	A'	1327	1309	78.82
7	A'	1136	1120	15.64
8	A'	828	817	12.03
9	A'	420	414	3.00
10	A"	934	921	45.18
11	A"	689	680	169.26
12	A"	539	532	146.05

Atom	x (Å)	y (Å)
C1	0.000	0.668
S2	-0.782	-0.841
N3	1.340	0.859
H4	-0.580	1.601
H5	1.961	0.050
H6	1.751	1.790

	C1	S2	N3	H4	H5	H6
C1		1.6998	1.3539	1.0988	2.0557	2.0800
S2	1.6998		2.7195	2.4511	2.8842	3.6528
N3	1.3539	2.7195		2.0584	1.0193	1.0180
H4	1.0988	2.4511	2.0584		2.9764	2.3383
H5	2.0557	2.8842	1.0193	2.9764		1.7527
H6	2.0800	3.6528	1.0180	2.3383	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.383	C1	N3	H6	121.911
S2	C1	N3	125.512	S2	C1	H4	120.773
H5	N3	H6	118.706

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBEPBE/6-31G

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	-0.207
2	S	-0.058
3	N	-0.609
4	H	0.186
5	H	0.350
6	H	0.338

	x	y	z	Total
	3.559	3.447	0.000	4.955
CHELPG
AIM
ESP

	x	y	z
x	6.117	2.365	0.000
y	2.365	6.645	0.000
z	0.000	0.000	2.067

<r²>	69.534
(<r²>)^1/2	8.339

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)