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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	-168.400588
Energy at 298.15K
HF Energy	-168.400588
Nuclear repulsion energy	60.784629

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	3540	3388	261.08	23.77	0.24	0.39
2	Σ	2399	2296	338.60	22.04	0.17	0.30
3	Σ	1350	1292	111.45	20.18	0.24	0.38
4	Π	593	568	0.76	0.80	0.75	0.86
4	Π	593	568	0.76	0.80	0.75	0.86
5	Π	185	177	74.49	1.50	0.75	0.86
5	Π	185	177	74.49	1.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.175
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.174
H4	0.000	0.000	-2.235

	O1	N2	C3	H4
O1		1.1920	2.3491	3.4103
N2	1.1920		1.1571	2.2183
C3	2.3491	1.1571		1.0612
H4	3.4103	2.2183	1.0612

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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'	3541	3389	260.92
2	A'	2399	2296	338.61
3	A'	1350	1292	111.40
4	A'	594	568	0.76
5	A'	184	176	74.48
6	A"	578	553	8.54

Atom	x (Å)	y (Å)
O1	-0.003	-1.175
N2	0.000	0.017
C3	0.003	1.174
H4	0.005	2.235

	O1	N2	C3	H4
O1		1.1920	2.3492	3.4104
N2	1.1920		1.1571	2.2183
C3	2.3492	1.1571		1.0612
H4	3.4104	2.2183	1.0612

Number	Element	Mulliken
1	O	-0.459
2	N	0.459
3	C	-0.273
4	H	0.273

	x	y	z	Total
	0.000	0.000	-3.024	3.024
CHELPG
AIM
ESP

<r²>	33.912
(<r²>)^1/2	5.823

Number	Element	Mulliken
1	O	-0.459
2	N	0.458
3	C	-0.272
4	H	0.273