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	hartrees
Energy at 0K	-492.551703
Energy at 298.15K	-492.555329
HF Energy	-492.551703
Nuclear repulsion energy	93.886514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3579	32.46
2	A'	3484	3436	31.02
3	A'	3029	2988	30.72
4	A'	1594	1572	187.58
5	A'	1428	1408	149.09
6	A'	1298	1281	61.56
7	A'	1109	1094	15.50
8	A'	866	854	10.28
9	A'	421	416	2.84
10	A"	924	911	30.02
11	A"	621	613	5.88
12	A"	326	321	202.83

Atom	x (Å)	y (Å)
C1	0.000	0.645
S2	-0.782	-0.812
N3	1.338	0.824
H4	-0.551	1.600
H5	1.947	0.008
H6	1.754	1.752

	C1	S2	N3	H4	H5	H6
C1		1.6539	1.3498	1.1027	2.0488	2.0738
S2	1.6539		2.6783	2.4233	2.8504	3.6064
N3	1.3498	2.6783		2.0421	1.0184	1.0165
H4	1.1027	2.4233	2.0421		2.9625	2.3100
H5	2.0488	2.8504	1.0184	2.9625		1.7541
H6	2.0738	3.6064	1.0165	2.3100	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.132	C1	N3	H6	121.787
S2	C1	N3	125.864	S2	C1	H4	121.781
H5	N3	H6	119.082

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	-0.040
2	S	-0.193
3	N	-0.490
4	H	0.145
5	H	0.294
6	H	0.283

	x	y	z	Total
	3.392	3.131	0.000	4.616
CHELPG
AIM
ESP

	x	y	z
x	6.389	2.205	0.000
y	2.205	6.672	0.000
z	0.000	0.000	2.447

<r²>	67.762
(<r²>)^1/2	8.232

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)