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

	hartrees
Energy at 0K	-168.174841
Energy at 298.15K	-168.175239
HF Energy	-167.654222
Nuclear repulsion energy	59.890025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3507	3507	259.46
2	Σ	2297	2297	407.54
3	Σ	1256	1256	163.99
4	Π	539	539	4.38
4	Π	539	539	4.38
5	Π	217	217	62.69
5	Π	217	217	62.69

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.194
N2	0.000	0.000	-0.022
C3	0.000	0.000	-1.190
H4	0.000	0.000	-2.262

	O1	N2	C3	H4
O1		1.2159	2.3842	3.4561
N2	1.2159		1.1683	2.2401
C3	2.3842	1.1683		1.0719
H4	3.4561	2.2401	1.0719

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3506	259.52
2	A'	2298	2298	407.06
3	A'	1256	1256	164.13
4	A'	539	539	4.41
5	A'	218	218	62.64
6	A"	538	538	6.82

Atom	x (Å)	y (Å)
O1	-0.007	-1.194
N2	0.000	0.022
C3	0.007	1.190
H4	0.012	2.262

	O1	N2	C3	H4
O1		1.2160	2.3842	3.4561
N2	1.2160		1.1682	2.2401
C3	2.3842	1.1682		1.0719
H4	3.4561	2.2401	1.0719