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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	-168.641709
Energy at 298.15K
HF Energy	-168.641709
Nuclear repulsion energy	60.646459

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	3504	3387	257.44	25.14	0.25	0.40
2	Σ	2326	2249	390.06	35.51	0.09	0.17
3	Σ	1293	1250	127.22	19.35	0.27	0.43
4	Π	568	549	1.49	0.38	0.75	0.86
4	Π	568	549	1.49	0.38	0.75	0.86
5	Π	206	199	79.09	4.06	0.75	0.86
5	Π	206	199	79.09	4.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.179
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.176
H4	0.000	0.000	-2.235

	O1	N2	C3	H4
O1		1.1985	2.3547	3.4136
N2	1.1985		1.1562	2.2151
C3	2.3547	1.1562		1.0589
H4	3.4136	2.2151	1.0589

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	Σ	3503	3387	257.44
2	Σ	2326	2249	390.02
3	Σ	1293	1250	127.23
4	Π	568	549	1.49
4	Π	568	549	1.49
5	Π	206	199	79.08
5	Π	206	199	79.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	-1.179
N2	0.000	0.000	0.020
C3	0.000	0.000	1.176
H4	0.000	0.000	2.235

	O1	N2	C3	H4
O1		1.1985	2.3547	3.4137
N2	1.1985		1.1562	2.2152
C3	2.3547	1.1562		1.0590
H4	3.4137	2.2152	1.0590

Number	Element	Mulliken
1	O	-0.269
2	N	0.280
3	C	-0.182
4	H	0.172

	x	y	z	Total
	0.000	0.000	-3.101	3.101
CHELPG
AIM
ESP

<r²>	34.293
(<r²>)^1/2	5.856

Number	Element	Mulliken
1	O	-0.269
2	N	0.280
3	C	-0.182
4	H	0.172