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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	-168.128943
Energy at 298.15K	-168.129165
HF Energy	-167.643067
Nuclear repulsion energy	60.427206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3565	3352	284.61
2	Σ	2385	2243	434.37
3	Σ	1346	1266	175.45
4	Π	585	550	0.19
4	Π	585	550	0.19
5	Π	139	131	85.86
5	Π	139	131	85.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.181
H4	0.000	0.000	-2.252

	O1	N2	C3	H4
O1		1.1974	2.3627	3.4333
N2	1.1974		1.1653	2.2359
C3	2.3627	1.1653		1.0706
H4	3.4333	2.2359	1.0706

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

using model chemistry: MP3=FULL/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'	3565	3352	284.60
2	A'	2385	2243	434.33
3	A'	1346	1266	175.46
4	A'	585	550	0.19
5	A'	139	131	85.86
6	A"	579	544	3.32

Atom	x (Å)	y (Å)
O1	-0.002	-1.181
N2	0.000	0.016
C3	0.002	1.181
H4	0.004	2.252

	O1	N2	C3	H4
O1		1.1974	2.3627	3.4334
N2	1.1974		1.1653	2.2359
C3	2.3627	1.1653		1.0706
H4	3.4334	2.2359	1.0706