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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	-168.583683
Energy at 298.15K
HF Energy	-168.583683
Nuclear repulsion energy	60.135129

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	3518	3392	277.13	31.14	0.22	0.36
2	Σ	2334	2251	389.31	42.00	0.11	0.19
3	Σ	1289	1243	133.66	21.38	0.24	0.39
4	Π	562	542	0.54	1.00	0.75	0.86
4	Π	562	542	0.54	1.00	0.75	0.86
5	Π	273	263	105.34	10.02	0.75	0.86
5	Π	273	263	105.34	10.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.190
N2	0.000	0.000	-0.022
C3	0.000	0.000	-1.185
H4	0.000	0.000	-2.249

	O1	N2	C3	H4
O1		1.2118	2.3750	3.4388
N2	1.2118		1.1632	2.2270
C3	2.3750	1.1632		1.0638
H4	3.4388	2.2270	1.0638

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

using model chemistry: B3LYP/6-31+G**

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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Atom	x (Å)	y (Å)
O1	-0.003	-1.190
N2	0.000	0.022
C3	0.003	1.185
H4	0.006	2.249

	O1	N2	C3	H4
O1		1.2120	2.3752	3.4390
N2	1.2120		1.1631	2.2270
C3	2.3752	1.1631		1.0638
H4	3.4390	2.2270	1.0638

Number	Element	Mulliken
1	O	-0.200
2	N	-0.012
3	C	-0.066
4	H	0.279

	x	y	z	Total
	0.000	0.000	-3.417	3.417
CHELPG
AIM
ESP

<r²>	34.847
(<r²>)^1/2	5.903

Number	Element	Mulliken
1	O	-0.200
2	N	-0.013
3	C	-0.066
4	H	0.279