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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	-168.243014
Energy at 298.15K	-168.243626
HF Energy	-167.688539
Nuclear repulsion energy	60.807673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3584	3346	285.19
2	Σ	2390	2232	466.56
3	Σ	1307	1220	224.29
4	Π	541	505	3.22
4	Π	541	505	3.22
5	Π	296	276	82.70
5	Π	296	276	82.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.177
N2	0.000	0.000	-0.022
C3	0.000	0.000	-1.171
H4	0.000	0.000	-2.228

	O1	N2	C3	H4
O1		1.1991	2.3478	3.4048
N2	1.1991		1.1487	2.2057
C3	2.3478	1.1487		1.0570
H4	3.4048	2.2057	1.0570

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

using model chemistry: MP3=FULL/TZVP

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'	3583	3346	285.27
2	A'	2390	2232	465.48
3	A'	1306	1219	224.59
4	A'	541	505	3.27
5	A'	298	278	82.58
6	A"	299	279	80.74

Atom	x (Å)	y (Å)
O1	-0.012	-1.177
N2	0.000	0.023
C3	0.012	1.171
H4	0.023	2.228

	O1	N2	C3	H4
O1		1.1993	2.3479	3.4050
N2	1.1993		1.1486	2.2057
C3	2.3479	1.1486		1.0571
H4	3.4050	2.2057	1.0571