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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-168.507708
Energy at 298.15K
HF Energy	-168.507708
Nuclear repulsion energy	60.364733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3544	3397	252.00
2	Σ	2385	2286	316.47
3	Σ	1336	1280	106.21
4	X_pi	576	552	0.18
4	X_pi	576	552	0.18
5	X_pi	224	214	92.73
5	X_pi	224	214	92.73

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.184
N2	0.000	0.000	-0.019
C3	0.000	0.000	-1.182
H4	0.000	0.000	-2.245

	O1	N2	C3	H4
O1		1.2023	2.3662	3.4289
N2	1.2023		1.1639	2.2266
C3	2.3662	1.1639		1.0627
H4	3.4289	2.2266	1.0627

All results from a given calculation for HCNO (fulminic acid)

using model chemistry: B3PW91/6-31G**

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3545	3397	251.99
2	Σ	2385	2286	316.82
3	Σ	1337	1281	106.06
4	Π	576	552	0.18
4	Π	576	552	0.18
5	Π	223	214	92.76
5	Π	223	214	92.76

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	-1.184
N2	0.000	0.000	0.018
C3	0.000	0.000	1.182
H4	0.000	0.000	2.245

	O1	N2	C3	H4
O1		1.2021	2.3661	3.4288
N2	1.2021		1.1639	2.2267
C3	2.3661	1.1639		1.0628
H4	3.4288	2.2267	1.0628

Number	Element	Mulliken
1	O	-0.471
2	N	0.180
3	C	0.033
4	H	0.258

	x	y	z	Total
	0.000	0.000	-3.095	3.095
CHELPG
AIM
ESP

<r²>	34.267
(<r²>)^1/2	5.854

Number	Element	Mulliken
1	O	-0.471
2	N	0.180
3	C	0.033
4	H	0.258