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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	-168.645246
Energy at 298.15K
HF Energy	-168.645246
Nuclear repulsion energy	60.620292

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	3497	3383	264.64	31.21	0.23	0.37
2	Σ	2319	2243	422.52	50.93	0.05	0.10
3	Σ	1284	1242	142.45	23.55	0.20	0.33
4	Π	563	544	2.56	0.16	0.75	0.86
4	Π	563	544	2.56	0.16	0.75	0.86
5	Π	240	232	71.38	4.78	0.75	0.86
5	Π	240	232	71.38	4.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.180
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.176
H4	0.000	0.000	-2.235

	O1	N2	C3	H4
O1		1.2006	2.3555	3.4148
N2	1.2006		1.1549	2.2142
C3	2.3555	1.1549		1.0593
H4	3.4148	2.2142	1.0593

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

using model chemistry: B3LYP/aug-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	A'	3497	3383	264.62
2	A'	2319	2243	422.47
3	A'	1284	1242	142.37
4	A'	563	545	2.57
5	A'	241	233	71.41
6	A"	563	545	2.31

Atom	x (Å)	y (Å)
O1	-0.003	-1.180
N2	0.000	0.021
C3	0.003	1.176
H4	0.004	2.235

Number	Element	Mulliken
1	O	-0.583
2	N	0.416
3	C	-0.499
4	H	0.666

	x	y	z	Total
	0.000	0.000	-3.237	3.237
CHELPG
AIM
ESP

<r²>	34.446
(<r²>)^1/2	5.869

Number	Element	Mulliken
1	O	-0.583
2	N	0.416
3	C	-0.499
4	H	0.666