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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	-168.494832
Energy at 298.15K
HF Energy	-168.299280
Nuclear repulsion energy	60.349601

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	3532	3532	258.85	28.40	0.26	0.41
2	Σ	2296	2296	376.95	14.30	0.08	0.15
3	Σ	1296	1296	83.24	26.40	0.29	0.45
4	Π	561	561	1.40	0.22	0.75	0.86
4	Π	561	561	1.40	0.22	0.75	0.86
5	Π	106i	106i	86.93	4.56	0.75	0.86
5	Π	106i	106i	86.93	4.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.183
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.185
H4	0.000	0.000	-2.244

	O1	N2	C3	H4
O1		1.1998	2.3679	3.4269
N2	1.1998		1.1681	2.2271
C3	2.3679	1.1681		1.0590
H4	3.4269	2.2271	1.0590

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	-168.494846
Energy at 298.15K	-168.495373
HF Energy	-168.298330
Nuclear repulsion energy	60.338596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3512	226.78
2	A'	2282	2282	385.48
3	A'	1299	1299	73.10
4	A'	560	560	2.34
5	A'	221	221	123.68
6	A"	561	561	1.41

Atom	x (Å)	y (Å)
O1	-0.754	-0.910
N2	0.000	0.021
C3	0.794	0.883
H4	1.264	1.834

	O1	N2	C3	H4
O1		1.1982	2.3686	3.4055
N2	1.1982		1.1716	2.2093
C3	2.3686	1.1716		1.0603
H4	3.4055	2.2093	1.0603