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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	-168.526744
Energy at 298.15K
HF Energy	-168.526744
Nuclear repulsion energy	60.498302

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	3562	3389	259.29	25.66	0.22	0.36
2	Σ	2404	2287	328.14	23.68	0.18	0.31
3	Σ	1347	1281	114.32	18.42	0.27	0.43
4	Π	582	554	0.11	0.93	0.75	0.86
4	Π	582	554	0.11	0.93	0.75	0.86
5	Π	268	255	92.85	2.18	0.75	0.86
5	Π	268	255	92.85	2.18	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	-1.180
H4	0.000	0.000	-2.241

	O1	N2	C3	H4
O1		1.1999	2.3607	3.4221
N2	1.1999		1.1608	2.2222
C3	2.3607	1.1608		1.0614
H4	3.4221	2.2222	1.0614

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

using model chemistry: mPW1PW91/6-31G**

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'	3562	3389	259.36
2	A'	2404	2288	328.39
3	A'	1348	1282	114.17
4	A'	582	554	0.11
5	A'	267	254	92.88
6	A"	479	456	34.93

Atom	x (Å)	y (Å)
O1	-0.002	-1.181
N2	0.000	0.019
C3	0.002	1.180
H4	0.005	2.241

	O1	N2	C3	H4
O1		1.1998	2.3606	3.4221
N2	1.1998		1.1608	2.2223
C3	2.3606	1.1608		1.0615
H4	3.4221	2.2223	1.0615

Number	Element	Mulliken
1	O	-0.478
2	N	0.181
3	C	0.035
4	H	0.261

	x	y	z	Total
	0.000	0.000	-3.153	3.153
CHELPG
AIM
ESP

<r²>	34.158
(<r²>)^1/2	5.844

Number	Element	Mulliken
1	O	-0.478
2	N	0.181
3	C	0.035
4	H	0.261