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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	-168.175075
Energy at 298.15K
HF Energy	-167.635820
Nuclear repulsion energy	59.483243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3508	3386
2	Σ	2259	2180
3	Σ	1282	1237
4	Π	541	522
4	Π	541	522
5	Π	477i	460i
5	Π	477i	460i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.198
N2	0.000	0.000	-0.011
C3	0.000	0.000	-1.205
H4	0.000	0.000	-2.280

	O1	N2	C3	H4
O1		1.2091	2.4038	3.4781
N2	1.2091		1.1947	2.2689
C3	2.4038	1.1947		1.0743
H4	3.4781	2.2689	1.0743

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

using model chemistry: MP4=FULL/cc-pVDZ

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	-168.177698
Energy at 298.15K	-168.178580
HF Energy	-167.628248
Nuclear repulsion energy	59.332428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3417	3298
2	A'	2224	2147
3	A'	1269	1225
4	A'	649	626
5	A'	509	491
6	A"	561	541

Atom	x (Å)	y (Å)
O1	-1.144	-0.336
N2	0.000	0.046
C3	1.198	0.229
H4	1.966	0.991

	O1	N2	C3	H4
O1		1.2065	2.4093	3.3815
N2	1.2065		1.2117	2.1811
C3	2.4093	1.2117		1.0818
H4	3.3815	2.1811	1.0818