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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	-168.490159
Energy at 298.15K
HF Energy	-168.296036
Nuclear repulsion energy	60.337439

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	3520	238.59	27.43	0.27	0.43
2	Σ	2295	2295	369.22	14.38	0.08	0.14
3	Σ	1296	1296	84.34	26.00	0.29	0.45
4	Π	563	563	1.23	0.21	0.75	0.86
4	Π	563	563	1.23	0.21	0.75	0.86
5	Π	203i	203i	95.52	5.37	0.75	0.86
5	Π	203i	203i	95.52	5.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.184
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.185
H4	0.000	0.000	-2.245

	O1	N2	C3	H4
O1		1.2001	2.3681	3.4287
N2	1.2001		1.1680	2.2285
C3	2.3681	1.1680		1.0605
H4	3.4287	2.2285	1.0605

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

using model chemistry: B2PLYP=FULL/6-311G*

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	-168.490349
Energy at 298.15K	-168.490972
HF Energy	-168.294483
Nuclear repulsion energy	60.311214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3484	184.43
2	A'	2270	2270	384.25
3	A'	1299	1299	66.16
4	A'	559	559	3.18
5	A'	298	298	157.62
6	A"	562	562	1.47

Atom	x (Å)	y (Å)
O1	-0.864	-0.805
N2	0.000	0.025
C3	0.915	0.762
H4	1.422	1.695

	O1	N2	C3	H4
O1		1.1978	2.3698	3.3876
N2	1.1978		1.1743	2.1937
C3	2.3698	1.1743		1.0628
H4	3.3876	2.1937	1.0628