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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	-168.562768
Energy at 298.15K
HF Energy	-168.562768
Nuclear repulsion energy	60.833139

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	3529	3339	294.50	23.53	0.19	0.32
2	Σ	2380	2252	437.29	57.48	0.13	0.23
3	Σ	1314	1244	190.63	15.29	0.27	0.43
4	Π	572	541	0.68	0.79	0.75	0.86
4	Π	572	541	0.68	0.79	0.75	0.86
5	Π	410	388	87.92	7.31	0.75	0.86
5	Π	410	388	87.92	7.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.176
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.171
H4	0.000	0.000	-2.232

	O1	N2	C3	H4
O1		1.1967	2.3462	3.4077
N2	1.1967		1.1495	2.2111
C3	2.3462	1.1495		1.0615
H4	3.4077	2.2111	1.0615

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

using model chemistry: M06-2X/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'	3527	3337	297.98
2	A'	2383	2255	436.06
3	A'	1317	1246	187.63
4	A'	577	546	1.00
5	A'	420	397	87.26
6	A"	502	475	56.90

Atom	x (Å)	y (Å)
O1	-0.021	-1.175
N2	0.000	0.021
C3	0.021	1.170
H4	0.039	2.232

	O1	N2	C3	H4
O1		1.1967	2.3460	3.4074
N2	1.1967		1.1493	2.2107
C3	2.3460	1.1493		1.0614
H4	3.4074	2.2107	1.0614

Number	Element	Mulliken
1	O	-0.336
2	N	0.273
3	C	-0.148
4	H	0.212

	x	y	z	Total
	0.000	0.000	-3.585	3.585
CHELPG
AIM
ESP

<r²>	34.234
(<r²>)^1/2	5.851

Number	Element	Mulliken
1	O	-0.336
2	N	0.273
3	C	-0.148
4	H	0.212