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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	-167.764036
Energy at 298.15K	-167.764260
HF Energy	-167.764036
Nuclear repulsion energy	60.684398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3440	3400	280.97
2	Σ	2346	2319	368.77
3	Σ	1336	1320	93.60
4	Π	556	549	1.12
4	Π	556	549	1.12
5	Π	151	150	97.61
5	Π	151	150	97.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.175
N2	0.000	0.000	-0.013
C3	0.000	0.000	-1.177
H4	0.000	0.000	-2.247

	O1	N2	C3	H4
O1		1.1887	2.3526	3.4226
N2	1.1887		1.1640	2.2339
C3	2.3526	1.1640		1.0699
H4	3.4226	2.2339	1.0699

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

using model chemistry: LSDA/TZVP

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'	3438	3398	281.15
2	A'	2346	2319	369.02
3	A'	1336	1321	93.44
4	A'	556	550	1.16
5	A'	157	155	97.63
6	A"	556	549	1.31

Atom	x (Å)	y (Å)
O1	-0.024	-1.175
N2	0.000	0.013
C3	0.025	1.177
H4	0.041	2.247

	O1	N2	C3	H4
O1		1.1885	2.3525	3.4227
N2	1.1885		1.1640	2.2342
C3	2.3525	1.1640		1.0702
H4	3.4227	2.2342	1.0702

Number	Element	Mulliken
1	O	-0.220
2	N	0.210
3	C	-0.209
4	H	0.219

	x	y	z	Total
	0.000	0.000	-2.873	2.873
CHELPG
AIM
ESP

<r²>	34.439
(<r²>)^1/2	5.868

Number	Element	Mulliken
1	O	-0.220
2	N	0.210
3	C	-0.209
4	H	0.219