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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	-167.706328
Energy at 298.15K
HF Energy	-167.706328
Nuclear repulsion energy	60.332532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3460	3422	269.42
2	Σ	2361	2335	294.08
3	Σ	1353	1338	70.30
4	Π	571	564	0.24
4	Π	571	564	0.24
5	Π	145i	144i	88.37
5	Π	145i	144i	88.37

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.010
C3	0.000	0.000	-1.186
H4	0.000	0.000	-2.264

	O1	N2	C3	H4
O1		1.1908	2.3668	3.4453
N2	1.1908		1.1760	2.2545
C3	2.3668	1.1760		1.0785
H4	3.4453	2.2545	1.0785

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

using model chemistry: LSDA/cc-pVDZ

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	-167.706377
Energy at 298.15K	-167.706901
HF Energy	-167.706377
Nuclear repulsion energy	60.327449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3435	3397	240.53
2	A'	2350	2324	304.33
3	A'	1355	1340	63.30
4	A'	569	562	0.73
5	A'	208	206	111.57
6	A"	570	564	0.22

Atom	x (Å)	y (Å)
O1	-0.878	-0.787
N2	0.000	0.015
C3	0.916	0.757
H4	1.526	1.649

	O1	N2	C3	H4
O1		1.1896	2.3673	3.4226
N2	1.1896		1.1788	2.2353
C3	2.3673	1.1788		1.0803
H4	3.4226	2.2353	1.0803

Number	Element	Mulliken
1	O	-0.224
2	N	0.204
3	C	-0.109
4	H	0.130

	x	y	z	Total
	0.000	0.000	-2.534	2.534
CHELPG
AIM
ESP

<r²>	34.470
(<r²>)^1/2	5.871

Number	Element	Mulliken
1	O	-0.220
2	N	0.210
3	C	-0.122
4	H	0.131