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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	-168.402871
Energy at 298.15K
HF Energy	-168.402871
Nuclear repulsion energy	60.495249

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	3556	3394	259.87	26.13	0.22	0.36
2	Σ	2405	2295	327.54	23.03	0.18	0.31
3	Σ	1351	1289	112.17	18.72	0.27	0.43
4	Π	584	557	0.08	0.94	0.75	0.86
4	Π	584	557	0.08	0.94	0.75	0.86
5	Π	261	249	92.28	2.05	0.75	0.86
5	Π	261	249	92.28	2.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.180
H4	0.000	0.000	-2.242

	O1	N2	C3	H4
O1		1.1992	2.3608	3.4232
N2	1.1992		1.1616	2.2240
C3	2.3608	1.1616		1.0624
H4	3.4232	2.2240	1.0624

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

using model chemistry: HSEh1PBE/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	-168.402872
Energy at 298.15K	-168.403473
HF Energy	-168.402872
Nuclear repulsion energy	60.497202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3393	259.89
2	A'	2406	2296	327.81
3	A'	1351	1290	112.07
4	A'	584	557	0.09
5	A'	263	251	92.29
6	A"	571	545	6.57

Atom	x (Å)	y (Å)
O1	-0.004	-1.181
N2	0.000	0.018
C3	0.005	1.180
H4	0.008	2.242

	O1	N2	C3	H4
O1		1.1991	2.3607	3.4232
N2	1.1991		1.1616	2.2241
C3	2.3607	1.1616		1.0625
H4	3.4232	2.2241	1.0625

Number	Element	Mulliken
1	O	-0.472
2	N	0.185
3	C	0.030
4	H	0.257

	x	y	z	Total
	0.000	0.000	-3.117	3.117
CHELPG
AIM
ESP

<r²>	34.180
(<r²>)^1/2	5.846

Number	Element	Mulliken
1	O	-0.472
2	N	0.185
3	C	0.030
4	H	0.257