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	hartrees
Energy at 0K	-492.617304
Energy at 298.15K	-492.620967
HF Energy	-492.617304
Nuclear repulsion energy	94.309319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3577	32.24
2	A'	3469	3441	26.33
3	A'	3002	2977	30.29
4	A'	1578	1565	177.50
5	A'	1412	1401	163.62
6	A'	1283	1272	81.58
7	A'	1104	1095	15.55
8	A'	868	861	11.54
9	A'	420	417	2.17
10	A"	919	912	30.45
11	A"	616	611	1.64
12	A"	354	351	159.69

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.781	-0.806
N3	1.335	0.817
H4	-0.551	1.591
H5	1.946	0.005
H6	1.748	1.743

	C1	S2	N3	H4	H5	H6
C1		1.6425	1.3468	1.0996	2.0466	2.0677
S2	1.6425		2.6664	2.4081	2.8443	3.5907
N3	1.3468	2.6664		2.0383	1.0163	1.0142
H4	1.0996	2.4081	2.0383		2.9578	2.3039
H5	2.0466	2.8443	1.0163	2.9578		1.7497
H6	2.0677	3.5907	1.0142	2.3039	1.7497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.353	C1	N3	H6	121.630
S2	C1	N3	125.959	S2	C1	H4	121.578
H5	N3	H6	119.017

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.317
2	S	-0.290
3	N	-0.502
4	H	0.140
5	H	0.173
6	H	0.162

	x	y	z	Total
	3.122	2.899	0.000	4.260
CHELPG
AIM
ESP

	x	y	z
x	8.452	1.970	0.000
y	1.970	8.256	0.000
z	0.000	0.000	4.876

<r²>	67.790
(<r²>)^1/2	8.233

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)