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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	-168.168581
Energy at 298.15K
HF Energy	-167.635558
Nuclear repulsion energy	59.444597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3502	3386
2	Σ	2255	2180
3	Σ	1280	1237
4	Π	539	521
4	Π	539	521
5	Π	481i	465i
5	Π	481i	465i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.199
N2	0.000	0.000	-0.011
C3	0.000	0.000	-1.206
H4	0.000	0.000	-2.281

	O1	N2	C3	H4
O1		1.2100	2.4053	3.4804
N2	1.2100		1.1953	2.2704
C3	2.4053	1.1953		1.0751
H4	3.4804	2.2704	1.0751

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

using model chemistry: MP4/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	-168.171295
Energy at 298.15K	-168.172177
HF Energy	-167.627858
Nuclear repulsion energy	59.293446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3410	3298
2	A'	2220	2147
3	A'	1267	1225
4	A'	654	632
5	A'	506	490
6	A"	559	541

Atom	x (Å)	y (Å)
O1	-1.146	-0.331
N2	0.000	0.047
C3	1.200	0.222
H4	1.971	0.982

	O1	N2	C3	H4
O1		1.2072	2.4107	3.3827
N2	1.2072		1.2127	2.1815
C3	2.4107	1.2127		1.0828
H4	3.3827	2.1815	1.0828