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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	-168.509750
Energy at 298.15K
HF Energy	-168.315416
Nuclear repulsion energy	60.361262

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	3533	3371	270.63	30.83	0.20	0.33
2	Σ	2288	2183	416.08	22.20	0.07	0.12
3	Σ	1279	1220	100.52	28.28	0.27	0.42
4	Π	536	512	3.79	0.15	0.75	0.86
4	Π	536	512	3.79	0.15	0.75	0.86
5	Π	112i	107i	89.62	9.18	0.75	0.86
5	Π	112i	107i	89.62	9.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.184
N2	0.000	0.000	-0.019
C3	0.000	0.000	-1.183
H4	0.000	0.000	-2.241

	O1	N2	C3	H4
O1		1.2031	2.3670	3.4254
N2	1.2031		1.1639	2.2223
C3	2.3670	1.1639		1.0584
H4	3.4254	2.2223	1.0584

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

using model chemistry: B2PLYP=FULL/TZVP

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	-168.509766
Energy at 298.15K	-168.510172
HF Energy	-168.314913
Nuclear repulsion energy	60.362351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3361	252.97
2	A'	2280	2175	422.03
3	A'	1282	1223	93.77
4	A'	538	513	4.60
5	A'	162	155	110.69
6	A"	537	512	3.85

Atom	x (Å)	y (Å)
O1	-0.599	-1.020
N2	0.000	0.022
C3	0.630	1.003
H4	1.009	1.992

	O1	N2	C3	H4
O1		1.2020	2.3670	3.4141
N2	1.2020		1.1657	2.2130
C3	2.3670	1.1657		1.0591
H4	3.4141	2.2130	1.0591