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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	-168.243330
Energy at 298.15K
HF Energy	-167.663781
Nuclear repulsion energy	60.232662

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	3527	3341	260.74	30.51	0.27	0.42
2	Σ	2281	2160	489.29	3.51	0.00	0.00
3	Σ	1334	1264	49.64	34.92	0.29	0.44
4	Π	567	537	1.30	0.02	0.75	0.86
4	Π	567	537	1.30	0.02	0.75	0.86
5	Π	364i	345i	102.20	5.44	0.75	0.86
5	Π	364i	345i	102.20	5.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.183
N2	0.000	0.000	-0.009
C3	0.000	0.000	-1.191
H4	0.000	0.000	-2.253

	O1	N2	C3	H4
O1		1.1917	2.3742	3.4361
N2	1.1917		1.1826	2.2444
C3	2.3742	1.1826		1.0619
H4	3.4361	2.2444	1.0619

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

using model chemistry: MP2=FULL/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-168.244430
Energy at 298.15K	-168.245288
HF Energy	-167.658588
Nuclear repulsion energy	60.153943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3287	165.84
2	A'	2277	2156	440.64
3	A'	1332	1261	29.84
4	A'	578	547	77.37
5	A'	512	485	64.79
6	A"	585	554	2.02

Atom	x (Å)	y (Å)
O1	-1.115	-0.383
N2	0.000	0.031
C3	1.163	0.302
H4	1.941	1.031

	O1	N2	C3	H4
O1		1.1889	2.3781	3.3665
N2	1.1889		1.1939	2.1831
C3	2.3781	1.1939		1.0659
H4	3.3665	2.1831	1.0659