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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	-168.413464
Energy at 298.15K
HF Energy	-168.413464
Nuclear repulsion energy	59.754246

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	3459	3420	255.17	38.43	0.22	0.35
2	Σ	2289	2263	358.93	29.26	0.08	0.15
3	Σ	1283	1269	93.06	26.09	0.24	0.39
4	Π	545	539	1.69	0.77	0.75	0.86
4	Π	545	539	1.69	0.77	0.75	0.86
5	Π	149i	148i	108.70	10.50	0.75	0.86
5	Π	149i	148i	108.70	10.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.196
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.195
H4	0.000	0.000	-2.266

	O1	N2	C3	H4
O1		1.2140	2.3910	3.4615
N2	1.2140		1.1770	2.2476
C3	2.3910	1.1770		1.0706
H4	3.4615	2.2476	1.0706

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

using model chemistry: PBEPBE/6-31+G**

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	-168.413581
Energy at 298.15K	-168.414124
HF Energy	-168.413581
Nuclear repulsion energy	59.734327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3387	202.17
2	A'	2266	2241	373.26
3	A'	1287	1272	78.77
4	A'	536	530	5.75
5	A'	259	256	142.44
6	A"	541	534	2.72

Atom	x (Å)	y (Å)
O1	-0.794	-0.891
N2	0.000	0.026
C3	0.845	0.852
H4	1.279	1.833

	O1	N2	C3	H4
O1		1.2123	2.3922	3.4230
N2	1.2123		1.1820	2.2145
C3	2.3922	1.1820		1.0730
H4	3.4230	2.2145	1.0730

Number	Element	Mulliken
1	O	-0.150
2	N	-0.033
3	C	-0.097
4	H	0.280

	x	y	z	Total
	0.000	0.000	-3.011	3.011
CHELPG
AIM
ESP

<r²>	35.182
(<r²>)^1/2	5.931

Number	Element	Mulliken
1	O	-0.129
2	N	0.048
3	C	-0.161
4	H	0.242