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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	-167.635631
Energy at 298.15K
HF Energy	-167.635631
Nuclear repulsion energy	58.851788

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	3540	3429	199.85	31.32	0.22	0.36
2	Σ	2232	2162	157.27	17.83	0.22	0.36
3	Σ	1101	1067	65.37	13.21	0.35	0.51
4	Π	556	538	114.53	2.93	0.75	0.86
4	Π	556	538	114.53	2.93	0.75	0.86
5	Π	542	525	8.05	0.34	0.75	0.86
5	Π	542	525	8.05	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.221
N2	0.000	0.000	-0.035
C3	0.000	0.000	-1.209
H4	0.000	0.000	-2.269

	O1	N2	C3	H4
O1		1.2557	2.4297	3.4894
N2	1.2557		1.1740	2.2337
C3	2.4297	1.1740		1.0597
H4	3.4894	2.2337	1.0597

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

using model chemistry: TPSSh/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'	3541	3431	199.67
2	A'	2232	2163	156.79
3	A'	1100	1065	65.43
4	A'	555	538	111.94
5	A'	542	525	10.55
6	A"	555	538	119.20

Atom	x (Å)	y (Å)
O1	-0.006	-1.221
N2	0.000	0.035
C3	0.006	1.209
H4	0.011	2.269

	O1	N2	C3	H4
O1		1.2562	2.4302	3.4900
N2	1.2562		1.1741	2.2338
C3	2.4302	1.1741		1.0598
H4	3.4900	2.2338	1.0598

Number	Element	Mulliken
1	O	-0.362
2	N	-0.180
3	C	0.183
4	H	0.359

	x	y	z	Total
	0.000	0.000	-3.030	3.030
CHELPG
AIM
ESP

<r²>	35.585
(<r²>)^1/2	5.965

Number	Element	Mulliken
1	O	-0.362
2	N	-0.181
3	C	0.183
4	H	0.360