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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	-168.460190
Energy at 298.15K
HF Energy	-168.460190
Nuclear repulsion energy	59.549831

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	3589	3398	237.60	29.51	0.21	0.35
2	Σ	2314	2190	220.80	27.38	0.16	0.28
3	Σ	1218	1153	97.62	14.02	0.31	0.48
4	Π	518	490	5.06	0.35	0.75	0.86
4	Π	518	490	5.06	0.35	0.75	0.86
5	Π	400	378	111.06	4.53	0.75	0.86
5	Π	400	378	111.06	4.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.204
N2	0.000	0.000	-0.029
C3	0.000	0.000	-1.196
H4	0.000	0.000	-2.255

	O1	N2	C3	H4
O1		1.2331	2.3999	3.4591
N2	1.2331		1.1668	2.2259
C3	2.3999	1.1668		1.0592
H4	3.4591	2.2259	1.0592

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

using model chemistry: mPW1PW91/6-31G

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'	3590	3398	237.50
2	A'	2313	2190	220.24
3	A'	1217	1152	97.69
4	A'	518	490	4.78
5	A'	399	377	111.26
6	A"	516	488	0.59

Atom	x (Å)	y (Å)
O1	-0.002	-1.204
N2	0.000	0.029
C3	0.002	1.196
H4	0.003	2.255

	O1	N2	C3	H4
O1		1.2334	2.4002	3.4594
N2	1.2334		1.1668	2.2259
C3	2.4002	1.1668		1.0591
H4	3.4594	2.2259	1.0591

Number	Element	Mulliken
1	O	-0.389
2	N	0.062
3	C	0.012
4	H	0.315

	x	y	z	Total
	0.000	0.000	-3.621	3.621
CHELPG
AIM
ESP

<r²>	35.151
(<r²>)^1/2	5.929

Number	Element	Mulliken
1	O	-0.389
2	N	0.062
3	C	0.012
4	H	0.315