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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	-168.379553
Energy at 298.15K
HF Energy	-167.690516
Nuclear repulsion energy	60.126450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3500	3370
2	Σ	2255	2171
3	Σ	1279	1232
4	Π	554	533
4	Π	554	533
5	Π	399i	384i
5	Π	400i	385i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.187
N2	0.000	0.000	-0.014
C3	0.000	0.000	-1.191
H4	0.000	0.000	-2.247

	O1	N2	C3	H4
O1		1.2013	2.3784	3.4343
N2	1.2013		1.1771	2.2330
C3	2.3784	1.1771		1.0559
H4	3.4343	2.2330	1.0559

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

using model chemistry: MP4=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	-168.380866
Energy at 298.15K	-168.381714
HF Energy	-167.684433
Nuclear repulsion energy	60.027743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3448	3320
2	A'	2229	2146
3	A'	1271	1224
4	A'	571	550
5	A'	516	497
6	A"	565	544

Atom	x (Å)	y (Å)
O1	-1.050	-0.543
N2	0.000	0.034
C3	1.108	0.466
H4	1.754	1.307

	O1	N2	C3	H4
O1		1.1988	2.3831	3.3602
N2	1.1988		1.1894	2.1674
C3	2.3831	1.1894		1.0603
H4	3.3602	2.1674	1.0603