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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	-167.630435
Energy at 298.15K
HF Energy	-167.630435
Nuclear repulsion energy	61.193992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3705	3329	282.58	12.12	0.22	0.36
2	Σ	2540	2282	342.32	69.84	0.22	0.36
3	Σ	1315	1181	257.59	5.36	0.27	0.42
4	Π	645	579	51.76	4.33	0.75	0.86
4	Π	645	579	51.76	4.33	0.75	0.86
5	Π	621	558	34.07	0.05	0.75	0.86
5	Π	621	558	34.07	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.172
N2	0.000	0.000	-0.029
C3	0.000	0.000	-1.159
H4	0.000	0.000	-2.214

	O1	N2	C3	H4
O1		1.2013	2.3310	3.3863
N2	1.2013		1.1297	2.1850
C3	2.3310	1.1297		1.0553
H4	3.3863	2.1850	1.0553

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

using model chemistry: HF/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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3331	282.31
2	A'	2539	2282	342.92
3	A'	1315	1181	257.54
4	A'	644	579	48.06
5	A'	620	557	37.78
6	A"	638	573	7.79

Atom	x (Å)	y (Å)
O1	-0.000	-1.172
N2	0.000	0.029
C3	0.000	1.159
H4	0.001	2.214

	O1	N2	C3	H4
O1		1.2013	2.3310	3.3861
N2	1.2013		1.1298	2.1849
C3	2.3310	1.1298		1.0551
H4	3.3861	2.1849	1.0551

Number	Element	Mulliken
1	O	-0.568
2	N	0.216
3	C	0.014
4	H	0.338

	x	y	z	Total
	0.000	0.000	-4.314	4.314
CHELPG
AIM
ESP

<r²>	33.679
(<r²>)^1/2	5.803

Number	Element	Mulliken
1	O	-0.568
2	N	0.216
3	C	0.014
4	H	0.338