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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	-168.430683
Energy at 298.15K
HF Energy	-168.430683
Nuclear repulsion energy	59.799933

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	3449	3428	245.63	41.90	0.22	0.37
2	Σ	2276	2262	365.55	34.10	0.03	0.07
3	Σ	1279	1271	92.53	28.80	0.20	0.33
4	Π	526	523	5.19	0.09	0.75	0.86
4	Π	526	523	5.19	0.09	0.75	0.86
5	Π	276i	274i	72.00	4.31	0.75	0.86
5	Π	276i	274i	72.00	4.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.194
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.195
H4	0.000	0.000	-2.268

	O1	N2	C3	H4
O1		1.2105	2.3888	3.4625
N2	1.2105		1.1784	2.2521
C3	2.3888	1.1784		1.0737
H4	3.4625	2.2521	1.0737

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

using model chemistry: PBEPBE/aug-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	-168.431130
Energy at 298.15K	-168.431781
HF Energy	-168.431130
Nuclear repulsion energy	59.771780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3373	177.33
2	A'	2241	2228	386.01
3	A'	1285	1277	72.26
4	A'	527	524	8.01
5	A'	357	355	137.93
6	A"	525	522	6.01

Atom	x (Å)	y (Å)
O1	-0.975	-0.683
N2	0.000	0.030
C3	1.028	0.622
H4	1.628	1.518

	O1	N2	C3	H4
O1		1.2076	2.3901	3.4081
N2	1.2076		1.1861	2.2052
C3	2.3901	1.1861		1.0783
H4	3.4081	2.2052	1.0783

Number	Element	Mulliken
1	O	-0.611
2	N	0.422
3	C	0.391
4	H	-0.203

	x	y	z	Total
	0.000	0.000	-2.884	2.884
CHELPG
AIM
ESP

<r²>	35.171
(<r²>)^1/2	5.931

Number	Element	Mulliken
1	O	-0.582
2	N	0.462
3	C	0.392
4	H	-0.272