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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	-168.622603
Energy at 298.15K
HF Energy	-168.622603
Nuclear repulsion energy	60.550490

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	3514	3397	256.35	24.21	0.25	0.40
2	Σ	2335	2257	359.17	27.56	0.13	0.22
3	Σ	1301	1258	120.34	18.64	0.30	0.46
4	Π	570	551	0.62	0.51	0.75	0.86
4	Π	570	551	0.62	0.51	0.75	0.86
5	Π	242	234	87.67	4.40	0.75	0.86
5	Π	242	234	87.67	4.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.180
N2	0.000	0.000	-0.019
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.238

	O1	N2	C3	H4
O1		1.1992	2.3588	3.4185
N2	1.1992		1.1596	2.2194
C3	2.3588	1.1596		1.0597
H4	3.4185	2.2194	1.0597

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

using model chemistry: B3LYP/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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3397	256.32
2	A'	2335	2257	359.12
3	A'	1301	1258	120.29
4	A'	570	552	0.62
5	A'	243	235	87.68
6	A"	569	550	2.16

Atom	x (Å)	y (Å)
O1	-0.019	-1.180
N2	0.000	0.019
C3	0.019	1.178
H4	0.032	2.238

	O1	N2	C3	H4
O1		1.1992	2.3589	3.4186
N2	1.1992		1.1596	2.2194
C3	2.3589	1.1596		1.0598
H4	3.4186	2.2194	1.0598

Number	Element	Mulliken
1	O	-0.336
2	N	0.094
3	C	0.041
4	H	0.200

	x	y	z	Total
	0.000	0.000	-3.089	3.089
CHELPG
AIM
ESP

<r²>	34.351
(<r²>)^1/2	5.861

Number	Element	Mulliken
1	O	-0.336
2	N	0.094
3	C	0.041
4	H	0.200