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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	-168.427047
Energy at 298.15K
HF Energy	-168.253738
Nuclear repulsion energy	59.981848

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	3561	3561	251.37	31.41	0.23	0.38
2	Σ	2319	2319	311.97	11.56	0.15	0.26
3	Σ	1298	1298	77.81	24.37	0.28	0.44
4	Π	559	559	0.77	0.52	0.75	0.86
4	Π	559	559	0.77	0.52	0.75	0.86
5	Π	168i	168i	86.53	1.99	0.75	0.86
5	Π	168i	168i	86.53	1.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.192
N2	0.000	0.000	-0.019
C3	0.000	0.000	-1.191
H4	0.000	0.000	-2.251

	O1	N2	C3	H4
O1		1.2111	2.3829	3.4424
N2	1.2111		1.1718	2.2313
C3	2.3829	1.1718		1.0596
H4	3.4424	2.2313	1.0596

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

using model chemistry: B2PLYP=FULL/6-31G**

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	-168.427160
Energy at 298.15K	-168.427723
HF Energy	-168.252307
Nuclear repulsion energy	59.962175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3531	202.22
2	A'	2297	2297	325.75
3	A'	1302	1302	63.57
4	A'	555	555	3.46
5	A'	257	257	134.93
6	A"	558	558	0.98

Atom	x (Å)	y (Å)
O1	-0.810	-0.871
N2	0.000	0.027
C3	0.858	0.832
H4	1.329	1.784

	O1	N2	C3	H4
O1		1.2091	2.3840	3.4092
N2	1.2091		1.1769	2.2030
C3	2.3840	1.1769		1.0617
H4	3.4092	2.2030	1.0617