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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	-168.460335
Energy at 298.15K
HF Energy	-168.280152
Nuclear repulsion energy	59.932660

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	3520	3385	270.51	38.87	0.22	0.36
2	Σ	2269	2182	427.65	31.21	0.04	0.07
3	Σ	1276	1227	97.95	33.78	0.21	0.34
4	Π	531	511	5.31	0.02	0.75	0.86
4	Π	531	511	5.31	0.02	0.75	0.86
5	Π	213i	205i	70.06	4.80	0.75	0.86
5	Π	213i	205i	70.06	4.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.192
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.192
H4	0.000	0.000	-2.259

	O1	N2	C3	H4
O1		1.2102	2.3840	3.4509
N2	1.2102		1.1738	2.2407
C3	2.3840	1.1738		1.0669
H4	3.4509	2.2407	1.0669

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

using model chemistry: B2PLYP=FULL/aug-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	-168.460516
Energy at 298.15K	-168.461098
HF Energy	-168.278798
Nuclear repulsion energy	59.911188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3352	217.17
2	A'	2244	2159	439.75
3	A'	1281	1232	79.39
4	A'	531	511	8.91
5	A'	291	280	132.43
6	A"	531	511	5.92

Atom	x (Å)	y (Å)
O1	-0.898	-0.779
N2	0.000	0.028
C3	0.946	0.733
H4	1.510	1.642

	O1	N2	C3	H4
O1		1.2077	2.3849	3.4150
N2	1.2077		1.1798	2.2102
C3	2.3849	1.1798		1.0698
H4	3.4150	2.2102	1.0698