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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	-168.428377
Energy at 298.15K
HF Energy	-168.428377
Nuclear repulsion energy	60.814914

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	3527	3380	242.21	21.64	0.26	0.42
2	Σ	2382	2284	384.68	28.67	0.12	0.22
3	Σ	1347	1291	125.00	19.19	0.29	0.45
4	Π	588	564	0.28	0.55	0.75	0.86
4	Π	588	564	0.28	0.55	0.75	0.86
5	Π	207	198	97.39	5.48	0.75	0.86
5	Π	207	198	97.39	5.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.174
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.174
H4	0.000	0.000	-2.236

	O1	N2	C3	H4
O1		1.1902	2.3478	3.4101
N2	1.1902		1.1576	2.2199
C3	2.3478	1.1576		1.0623
H4	3.4101	2.2199	1.0623

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

using model chemistry: PBE1PBE/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	-168.428378
Energy at 298.15K	-168.428914
HF Energy	-168.428378
Nuclear repulsion energy	60.814062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3381	242.12
2	A'	2383	2284	384.68
3	A'	1347	1291	124.96
4	A'	588	564	0.28
5	A'	207	198	97.38
6	A"	582	558	4.07

Atom	x (Å)	y (Å)
O1	-0.005	-1.174
N2	0.000	0.016
C3	0.005	1.174
H4	0.009	2.236

	O1	N2	C3	H4
O1		1.1903	2.3479	3.4102
N2	1.1903		1.1576	2.2199
C3	2.3479	1.1576		1.0623
H4	3.4102	2.2199	1.0623

Number	Element	Mulliken
1	O	-0.355
2	N	0.098
3	C	-0.075
4	H	0.332

	x	y	z	Total
	0.000	0.000	-3.115	3.115
CHELPG
AIM
ESP

<r²>	34.104
(<r²>)^1/2	5.840

Number	Element	Mulliken
1	O	-0.355
2	N	0.098
3	C	-0.075
4	H	0.332