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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-168.466691
Energy at 298.15K
HF Energy	-168.466691
Nuclear repulsion energy	60.146228

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	3450	3411	247.90	32.12	0.20	0.33
2	Σ	2285	2259	354.41	25.78	0.08	0.14
3	Σ	1278	1264	96.08	23.53	0.26	0.42
4	Π	538	532	3.05	0.42	0.75	0.86
4	Π	538	532	3.05	0.42	0.75	0.86
5	Π	156i	154i	94.65	8.44	0.75	0.86
5	Π	156i	154i	94.65	8.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.187
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.188
H4	0.000	0.000	-2.255

	O1	N2	C3	H4
O1		1.2043	2.3750	3.4425
N2	1.2043		1.1707	2.2382
C3	2.3750	1.1707		1.0675
H4	3.4425	2.2382	1.0675

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

using model chemistry: PBEPBE/TZVP

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-168.466753
Energy at 298.15K	-168.467232
HF Energy	-168.466753
Nuclear repulsion energy	60.146569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3390	217.78
2	A'	2272	2247	364.96
3	A'	1283	1268	86.82
4	A'	538	532	4.14
5	A'	209	207	120.90
6	A"	538	532	3.14

Atom	x (Å)	y (Å)
O1	-0.756	-0.913
N2	0.000	0.022
C3	0.797	0.884
H4	1.270	1.843

	O1	N2	C3	H4
O1		1.2028	2.3751	3.4203
N2	1.2028		1.1736	2.2195
C3	2.3751	1.1736		1.0690
H4	3.4203	2.2195	1.0690

Number	Element	Mulliken
1	O	-0.201
2	N	0.217
3	C	-0.203
4	H	0.187

	x	y	z	Total
	0.000	0.000	-2.867	2.867
CHELPG
AIM
ESP

<r²>	34.827
(<r²>)^1/2	5.901

Number	Element	Mulliken
1	O	-0.193
2	N	0.205
3	C	-0.201
4	H	0.189