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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	-167.697840
Energy at 298.15K
HF Energy	-167.697840
Nuclear repulsion energy	61.623092

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	3646	3318	308.72	8.98	0.25	0.40
2	Σ	2498	2274	439.49	99.40	0.15	0.26
3	Σ	1311	1193	292.64	4.65	0.29	0.45
4	Π	647	589	7.69	2.62	0.75	0.86
4	Π	647	589	7.69	2.62	0.75	0.86
5	Π	599	546	67.30	2.93	0.75	0.86
5	Π	599	546	67.30	2.93	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		1.1901	2.3143	3.3667
N2	1.1901		1.1242	2.1766
C3	2.3143	1.1242		1.0524
H4	3.3667	2.1766	1.0524

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

using model chemistry: HF/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'	3647	3319	308.56
2	A'	2497	2273	441.14
3	A'	1312	1194	292.52
4	A'	647	589	7.42
5	A'	598	544	67.64
6	A"	647	589	10.49

Atom	x (Å)	y (Å)
O1	-0.002	-1.163
N2	0.000	0.027
C3	0.002	1.151
H4	0.004	2.204

	O1	N2	C3	H4
O1		1.1898	2.3142	3.3665
N2	1.1898		1.1244	2.1767
C3	2.3142	1.1244		1.0523
H4	3.3665	2.1767	1.0523

Number	Element	Mulliken
1	O	-0.396
2	N	0.357
3	C	-0.183
4	H	0.222

	x	y	z	Total
	0.000	0.000	-4.186	4.186
CHELPG
AIM
ESP

<r²>	33.447
(<r²>)^1/2	5.783

Number	Element	Mulliken
1	O	-0.395
2	N	0.357
3	C	-0.183
4	H	0.222