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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	-168.619398
Energy at 298.15K
HF Energy	-168.619398
Nuclear repulsion energy	60.535720

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	3503	3385	233.04	23.51	0.27	0.43
2	Σ	2335	2256	353.08	27.46	0.12	0.22
3	Σ	1300	1256	120.96	18.40	0.30	0.46
4	Π	572	553	0.53	0.49	0.75	0.86
4	Π	572	553	0.53	0.49	0.75	0.86
5	Π	170	165	94.98	5.15	0.75	0.86
5	Π	170	165	94.98	5.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.019
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.240

	O1	N2	C3	H4
O1		1.1995	2.3591	3.4207
N2	1.1995		1.1596	2.2212
C3	2.3591	1.1596		1.0616
H4	3.4207	2.2212	1.0616

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

using model chemistry: B3LYPultrafine/6-311G*

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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Atom	x (Å)	y (Å)
O1	-0.000	-1.181
N2	0.000	0.019
C3	0.000	1.179
H4	0.000	2.240

Number	Element	Mulliken
1	O	-0.335
2	N	0.100
3	C	-0.082
4	H	0.317

	x	y	z	Total
	0.000	0.000	-3.132	3.132
CHELPG
AIM
ESP

<r²>	34.358
(<r²>)^1/2	5.862

Number	Element	Mulliken
1	O	-0.335
2	N	0.100
3	C	-0.082
4	H	0.317