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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-168.549885
Energy at 298.15K
HF Energy	-168.549885
Nuclear repulsion energy	60.694293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3513	3382	233.91
2	Σ	2360	2272	372.16
3	Σ	1329	1280	118.78
4	X_pi	580	558	0.43
4	X_pi	580	558	0.43
5	X_pi	160	154	97.50
5	X_pi	160	154	97.50

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.177
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.176
H4	0.000	0.000	-2.238

	O1	N2	C3	H4
O1		1.1933	2.3527	3.4150
N2	1.1933		1.1594	2.2217
C3	2.3527	1.1594		1.0623
H4	3.4150	2.2217	1.0623

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

using model chemistry: B3PW91/6-311G*

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	-168.549886
Energy at 298.15K	-168.550334
HF Energy	-168.549886
Nuclear repulsion energy	60.699691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3382	233.90
2	A'	2361	2273	372.44
3	A'	1330	1281	118.71
4	A'	579	558	0.42
5	A'	158	152	97.52
6	A"	571	549	5.90

Atom	x (Å)	y (Å)
O1	-0.014	-1.176
N2	0.000	0.017
C3	0.015	1.176
H4	0.025	2.238

	O1	N2	C3	H4
O1		1.1932	2.3525	3.4148
N2	1.1932		1.1593	2.2216
C3	2.3525	1.1593		1.0622
H4	3.4148	2.2216	1.0622

Number	Element	Mulliken
1	O	-0.348
2	N	0.095
3	C	-0.076
4	H	0.329

	x	y	z	Total
	0.000	0.000	-3.097	3.097
CHELPG
AIM
ESP

<r²>	34.186
(<r²>)^1/2	5.847

Number	Element	Mulliken
1	O	-0.348
2	N	0.095
3	C	-0.076
4	H	0.329