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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	-168.349870
Energy at 298.15K
HF Energy	-167.692394
Nuclear repulsion energy	59.843508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3478	3384
2	Σ	2216	2157
3	Σ	1258	1224
4	Π	536	522
4	Π	536	521
5	Π	333i	324i
5	Π	334i	325i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.193
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.196
H4	0.000	0.000	-2.258

	O1	N2	C3	H4
O1		1.2097	2.3890	3.4509
N2	1.2097		1.1793	2.2412
C3	2.3890	1.1793		1.0619
H4	3.4509	2.2412	1.0619

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

using model chemistry: MP4/aug-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	-168.350932
Energy at 298.15K	-168.351719
HF Energy	-167.685952
Nuclear repulsion energy	59.738973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3415	3324
2	A'	2187	2128
3	A'	1249	1216
4	A'	546	531
5	A'	479	466
6	A"	543	528

Atom	x (Å)	y (Å)
O1	-1.064	-0.531
N2	0.000	0.039
C3	1.120	0.449
H4	1.793	1.277

	O1	N2	C3	H4
O1		1.2069	2.3932	3.3802
N2	1.2069		1.1923	2.1782
C3	2.3932	1.1923		1.0666
H4	3.3802	2.1782	1.0666