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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	-168.573767
Energy at 298.15K
HF Energy	-168.573767
Nuclear repulsion energy	60.198904

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	3535	3396	248.61	27.81	0.22	0.37
2	Σ	2362	2269	297.96	22.30	0.19	0.31
3	Σ	1308	1257	107.86	18.04	0.28	0.44
4	Π	569	546	0.24	0.88	0.75	0.86
4	Π	569	546	0.24	0.88	0.75	0.86
5	Π	216	207	87.97	1.88	0.75	0.86
5	Π	216	207	87.97	1.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.188
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.185
H4	0.000	0.000	-2.247

	O1	N2	C3	H4
O1		1.2085	2.3729	3.4351
N2	1.2085		1.1644	2.2266
C3	2.3729	1.1644		1.0622
H4	3.4351	2.2266	1.0622

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

using model chemistry: B3LYP/6-31G**

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	3396	248.58
2	A'	2362	2269	298.37
3	A'	1308	1257	107.69
4	A'	569	546	0.24
5	A'	215	207	88.02
6	A"	569	546	0.33

Atom	x (Å)	y (Å)
O1	-0.019	-1.188
N2	0.000	0.021
C3	0.020	1.185
H4	0.032	2.247

	O1	N2	C3	H4
O1		1.2083	2.3728	3.4350
N2	1.2083		1.1644	2.2267
C3	2.3728	1.1644		1.0622
H4	3.4350	2.2267	1.0622

Number	Element	Mulliken
1	O	-0.469
2	N	0.185
3	C	0.056
4	H	0.228

	x	y	z	Total
	0.000	0.000	-3.131	3.131
CHELPG
AIM
ESP

<r²>	34.421
(<r²>)^1/2	5.867

Number	Element	Mulliken
1	O	-0.469
2	N	0.186
3	C	0.055
4	H	0.228