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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	-167.459472
Energy at 298.15K
HF Energy	-167.459472
Nuclear repulsion energy	58.730417

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	3481	3319	192.45	32.91	0.22	0.36
2	Σ	2211	2108	147.87	13.31	0.21	0.35
3	Σ	1127	1075	50.80	15.02	0.34	0.51
4	Π	543	518	8.48	1.71	0.75	0.86
4	Π	543	518	8.48	1.71	0.75	0.86
5	Π	513	489	110.63	1.09	0.75	0.86
5	Π	513	489	110.63	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.221
N2	0.000	0.000	-0.030
C3	0.000	0.000	-1.213
H4	0.000	0.000	-2.280

	O1	N2	C3	H4
O1		1.2512	2.4347	3.5010
N2	1.2512		1.1834	2.2498
C3	2.4347	1.1834		1.0664
H4	3.5010	2.2498	1.0664

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

using model chemistry: PBEPBE/3-21G*

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'	3482	3321	192.38
2	A'	2211	2108	147.58
3	A'	1126	1074	50.88
4	A'	543	518	8.48
5	A'	514	490	110.56
6	A"	537	512	55.46

Atom	x (Å)	y (Å)
O1	-0.003	-1.221
N2	0.000	0.030
C3	0.003	1.213
H4	0.006	2.280

	O1	N2	C3	H4
O1		1.2515	2.4349	3.5013
N2	1.2515		1.1833	2.2497
C3	2.4349	1.1833		1.0664
H4	3.5013	2.2497	1.0664

Number	Element	Mulliken
1	O	-0.340
2	N	-0.165
3	C	0.172
4	H	0.333

	x	y	z	Total
	0.000	0.000	-2.678	2.678
CHELPG
AIM
ESP

<r²>	35.722
(<r²>)^1/2	5.977

Number	Element	Mulliken
1	O	-0.340
2	N	-0.166
3	C	0.172
4	H	0.333