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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	-168.536053
Energy at 298.15K
HF Energy	-168.320006
Nuclear repulsion energy	60.491773

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	3522	3366	259.20	29.08	0.25	0.40
2	Σ	2289	2188	408.66	21.27	0.06	0.11
3	Σ	1289	1232	90.19	27.42	0.27	0.42
4	Π	563	538	2.18	0.18	0.75	0.86
4	Π	563	538	2.18	0.18	0.75	0.86
5	Π	164i	157i	78.51	4.23	0.75	0.86
5	Π	164i	157i	78.51	4.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.181
H4	0.000	0.000	-2.237

	O1	N2	C3	H4
O1		1.1987	2.3621	3.4184
N2	1.1987		1.1634	2.2197
C3	2.3621	1.1634		1.0563
H4	3.4184	2.2197	1.0563

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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	-168.536118
Energy at 298.15K	-168.536657
HF Energy	-168.319100
Nuclear repulsion energy	60.484238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3349	226.16
2	A'	2275	2175	416.68
3	A'	1293	1236	78.94
4	A'	562	537	3.19
5	A'	226	216	118.70
6	A"	563	538	2.23

Atom	x (Å)	y (Å)
O1	-0.704	-0.946
N2	0.000	0.022
C3	0.746	0.919
H4	1.159	1.893

	O1	N2	C3	H4
O1		1.1971	2.3628	3.3956
N2	1.1971		1.1669	2.2008
C3	2.3628	1.1669		1.0576
H4	3.3956	2.2008	1.0576