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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	-168.446914
Energy at 298.15K
HF Energy	-168.446914
Nuclear repulsion energy	60.115218

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	3442	3406	211.86	27.97	0.27	0.42
2	Σ	2291	2268	314.07	19.07	0.10	0.18
3	Σ	1290	1277	83.54	21.58	0.29	0.45
4	Π	555	549	1.22	0.39	0.75	0.86
4	Π	555	549	1.22	0.39	0.75	0.86
5	Π	253i	251i	97.08	4.93	0.75	0.86
5	Π	253i	251i	97.08	4.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.187
N2	0.000	0.000	-0.015
C3	0.000	0.000	-1.189
H4	0.000	0.000	-2.258

	O1	N2	C3	H4
O1		1.2028	2.3764	3.4451
N2	1.2028		1.1736	2.2423
C3	2.3764	1.1736		1.0687
H4	3.4451	2.2423	1.0687

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

using model chemistry: PBEPBE/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	-168.447334
Energy at 298.15K	-168.448014
HF Energy	-168.447334
Nuclear repulsion energy	60.090402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3384	3349	145.07
2	A'	2256	2233	338.89
3	A'	1296	1282	63.16
4	A'	551	545	2.79
5	A'	357	354	158.82
6	A"	553	547	1.55

Atom	x (Å)	y (Å)
O1	-0.941	-0.717
N2	0.000	0.027
C3	0.998	0.660
H4	1.537	1.587

	O1	N2	C3	H4
O1		1.1998	2.3782	3.3837
N2	1.1998		1.1817	2.1897
C3	2.3782	1.1817		1.0725
H4	3.3837	2.1897	1.0725

Number	Element	Mulliken
1	O	-0.299
2	N	0.089
3	C	-0.099
4	H	0.309

	x	y	z	Total
	0.000	0.000	-2.756	2.756
CHELPG
AIM
ESP

<r²>	34.703
(<r²>)^1/2	5.891

Number	Element	Mulliken
1	O	-0.288
2	N	0.132
3	C	-0.134
4	H	0.289