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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	-167.705805
Energy at 298.15K
HF Energy	-167.705805
Nuclear repulsion energy	61.641589

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	3643	3302	310.15	9.60	0.21	0.35
2	Σ	2498	2264	449.10	110.81	0.15	0.26
3	Σ	1310	1188	303.29	4.37	0.26	0.41
4	Π	648	587	14.39	3.78	0.75	0.86
4	Π	648	587	14.39	3.78	0.75	0.86
5	Π	610	553	59.35	2.60	0.75	0.86
5	Π	610	553	59.35	2.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.163
N2	0.000	0.000	-0.027
C3	0.000	0.000	-1.151
H4	0.000	0.000	-2.204

	O1	N2	C3	H4
O1		1.1900	2.3134	3.3665
N2	1.1900		1.1234	2.1765
C3	2.3134	1.1234		1.0531
H4	3.3665	2.1765	1.0531

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

using model chemistry: HF/Def2TZVPP

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	3643	3302	310.27
2	A	2498	2264	451.63
3	A	1313	1190	303.15
4	A	648	587	13.86
5	A	646	585	3.79
6	A	609	552	60.00

Atom	x (Å)	y (Å)
O1	-0.992	0.628
N2	0.000	-0.051
C3	1.024	-0.561
H4	1.790	-1.296

	O1	N2	C3	H4
O1		1.2018	2.3397	3.3822
N2	1.2018		1.1435	2.1804
C3	2.3397	1.1435		1.0621
H4	3.3822	2.1804	1.0621

Number	Element	Mulliken
1	O	-0.491
2	N	0.466
3	C	-0.234
4	H	0.259

	x	y	z	Total
	0.000	0.000	-4.245	4.245
CHELPG
AIM
ESP

<r²>	33.474
(<r²>)^1/2	5.786

Number	Element	Mulliken
1	O	-0.491
2	N	0.466
3	C	-0.234
4	H	0.259