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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	-168.476491
Energy at 298.15K
HF Energy	-168.476491
Nuclear repulsion energy	60.214333

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	3441	3399	237.10	33.12	0.22	0.36
2	Σ	2277	2250	367.30	28.62	0.06	0.12
3	Σ	1282	1267	93.01	24.61	0.25	0.40
4	Π	549	542	2.85	0.28	0.75	0.86
4	Π	549	542	2.85	0.28	0.75	0.86
5	Π	180i	178i	80.91	5.11	0.75	0.86
5	Π	180i	178i	80.91	5.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.186
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.186
H4	0.000	0.000	-2.253

	O1	N2	C3	H4
O1		1.2023	2.3722	3.4393
N2	1.2023		1.1699	2.2370
C3	2.3722	1.1699		1.0671
H4	3.4393	2.2370	1.0671

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

using model chemistry: PBEPBE/Def2TZVPP

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	-168.476612
Energy at 298.15K	-168.477154
HF Energy	-168.476612
Nuclear repulsion energy	60.203384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3368	196.36
2	A'	2259	2232	379.66
3	A'	1287	1271	80.52
4	A'	547	541	3.85
5	A'	246	243	121.80
6	A"	548	542	3.05

Atom	x (Å)	y (Å)
O1	-1.091	0.482
N2	0.000	-0.044
C3	1.126	-0.414
H4	1.976	-1.066

	O1	N2	C3	H4
O1		1.2114	2.3909	3.4357
N2	1.2114		1.1847	2.2246
C3	2.3909	1.1847		1.0717
H4	3.4357	2.2246	1.0717

Number	Element	Mulliken
1	O	-0.267
2	N	0.398
3	C	-0.364
4	H	0.234

	x	y	z	Total
	0.000	0.000	-2.793	2.793
CHELPG
AIM
ESP

<r²>	34.721
(<r²>)^1/2	5.892

Number	Element	Mulliken
1	O	-0.262
2	N	0.346
3	C	-0.278
4	H	0.195