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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	-168.431715
Energy at 298.15K
HF Energy	-168.431715
Nuclear repulsion energy	60.826740

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	3534	3390	268.20	22.43	0.24	0.39
2	Σ	2383	2286	390.98	28.82	0.12	0.22
3	Σ	1348	1293	124.37	19.47	0.29	0.45
4	Π	586	563	0.34	0.57	0.75	0.86
4	Π	586	563	0.34	0.57	0.75	0.86
5	Π	273	262	90.23	4.64	0.75	0.86
5	Π	273	262	90.23	4.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.174
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.174
H4	0.000	0.000	-2.235

	O1	N2	C3	H4
O1		1.1899	2.3476	3.4085
N2	1.1899		1.1577	2.2186
C3	2.3476	1.1577		1.0609
H4	3.4085	2.2186	1.0609

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

using model chemistry: PBE1PBE/6-311G**

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'	3534	3391	268.11
2	A'	2383	2286	390.99
3	A'	1348	1293	124.33
4	A'	586	563	0.34
5	A'	273	262	90.22
6	A"	582	558	3.72

Atom	x (Å)	y (Å)
O1	-0.005	-1.174
N2	0.000	0.016
C3	0.005	1.174
H4	0.008	2.235

Number	Element	Mulliken
1	O	-0.356
2	N	0.095
3	C	0.052
4	H	0.209

	x	y	z	Total
	0.000	0.000	-3.073	3.073
CHELPG
AIM
ESP

<r²>	34.100
(<r²>)^1/2	5.839

Number	Element	Mulliken
1	O	-0.356
2	N	0.095
3	C	0.052
4	H	0.209