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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	-168.463650
Energy at 298.15K
HF Energy	-168.463650
Nuclear repulsion energy	60.853931

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	3528	3388	279.79	24.79	0.19	0.32
2	Σ	2375	2281	424.34	38.16	0.10	0.19
3	Σ	1332	1279	141.00	20.40	0.27	0.42
4	Π	568	546	1.54	0.59	0.75	0.86
4	Π	568	546	1.54	0.59	0.75	0.86
5	Π	283	272	93.86	8.60	0.75	0.86
5	Π	283	272	93.86	8.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.174
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.172
H4	0.000	0.000	-2.233

	O1	N2	C3	H4
O1		1.1917	2.3460	3.4073
N2	1.1917		1.1544	2.2157
C3	2.3460	1.1544		1.0613
H4	3.4073	2.2157	1.0613

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

using model chemistry: HSEh1PBE/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	-168.463649
Energy at 298.15K	-168.464267
HF Energy	-168.463649
Nuclear repulsion energy	60.852967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3529	3388	279.68
2	Σ	2375	2281	424.71
3	Σ	1332	1279	140.98
4	Π	568	546	1.55
4	Π	568	546	1.55
5	Π	283	272	93.86
5	Π	283	272	93.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	-1.174
N2	0.000	0.000	0.018
C3	0.000	0.000	1.172
H4	0.000	0.000	2.233

	O1	N2	C3	H4
O1		1.1917	2.3461	3.4074
N2	1.1917		1.1544	2.2157
C3	2.3461	1.1544		1.0613
H4	3.4074	2.2157	1.0613

Number	Element	Mulliken
1	O	-0.257
2	N	0.257
3	C	-0.202
4	H	0.202

	x	y	z	Total
	0.000	0.000	-3.215	3.215
CHELPG
AIM
ESP

<r²>	34.195
(<r²>)^1/2	5.848

Number	Element	Mulliken
1	O	-0.257
2	N	0.257
3	C	-0.202
4	H	0.202