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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	-167.433046
Energy at 298.15K
HF Energy	-167.303878
Nuclear repulsion energy	58.749936

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	3558	3558	213.23	33.82	0.23	0.37
2	Σ	2175	2175	189.95	9.34	0.19	0.31
3	Σ	1103	1103	56.07	19.19	0.34	0.51
4	Π	530	530	0.59	0.46	0.75	0.86
4	Π	530	530	0.59	0.46	0.75	0.86
5	Π	497	497	115.82	2.43	0.75	0.86
5	Π	497	497	115.82	2.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.222
N2	0.000	0.000	-0.033
C3	0.000	0.000	-1.213
H4	0.000	0.000	-2.270

	O1	N2	C3	H4
O1		1.2552	2.4349	3.4926
N2	1.2552		1.1797	2.2373
C3	2.4349	1.1797		1.0576
H4	3.4926	2.2373	1.0576

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

using model chemistry: B2PLYP/3-21G

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'	3557	3557	213.32
2	A'	2174	2174	189.59
3	A'	1101	1101	56.21
4	A'	530	530	0.69
5	A'	497	497	115.63
6	A"	521	521	24.45

Atom	x (Å)	y (Å)
O1	-0.003	-1.223
N2	0.000	0.033
C3	0.003	1.213
H4	0.006	2.270

	O1	N2	C3	H4
O1		1.2558	2.4353	3.4930
N2	1.2558		1.1796	2.2372
C3	2.4353	1.1796		1.0577
H4	3.4930	2.2372	1.0577

Number	Element	Mulliken
1	O	-0.356
2	N	-0.164
3	C	0.179
4	H	0.341

	x	y	z	Total
	0.000	0.000	-2.987	2.987
CHELPG
AIM
ESP

<r²>	35.738
(<r²>)^1/2	5.978

Number	Element	Mulliken
1	O	-0.356
2	N	-0.165
3	C	0.179
4	H	0.341