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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	-167.747254
Energy at 298.15K	-167.747509
HF Energy	-167.747254
Nuclear repulsion energy	60.660876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3445	3403	267.50
2	Σ	2351	2322	327.30
3	Σ	1344	1327	80.53
4	Π	573	566	0.22
4	Π	573	566	0.22
5	Π	154	152	91.97
5	Π	154	152	91.97

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.175
N2	0.000	0.000	-0.012
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.248

	O1	N2	C3	H4
O1		1.1874	2.3541	3.4233
N2	1.1874		1.1667	2.2359
C3	2.3541	1.1667		1.0692
H4	3.4233	2.2359	1.0692

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

using model chemistry: LSDA/6-311G**

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'	3445	3403	267.48
2	A'	2351	2322	327.27
3	A'	1344	1327	80.53
4	A'	573	566	0.22
5	A'	154	152	91.97
6	A"	573	566	0.30

Atom	x (Å)	y (Å)
O1	-0.011	-1.175
N2	0.000	0.012
C3	0.011	1.179
H4	0.019	2.248

Number	Element	Mulliken
1	O	-0.290
2	N	0.075
3	C	0.002
4	H	0.214

	x	y	z	Total
	0.000	0.000	-2.719	2.719
CHELPG
AIM
ESP

<r²>	34.324
(<r²>)^1/2	5.859

Number	Element	Mulliken
1	O	-0.290
2	N	0.075
3	C	0.002
4	H	0.214