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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	-168.595268
Energy at 298.15K
HF Energy	-168.595268
Nuclear repulsion energy	60.182967

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	3429	253.55	28.70	0.27	0.43
2	Σ	2333	2268	327.30	23.61	0.13	0.23
3	Σ	1307	1271	98.93	19.19	0.29	0.45
4	Π	566	551	1.41	0.49	0.75	0.86
4	Π	566	551	1.41	0.49	0.75	0.86
5	Π	218i	212i	88.29	2.64	0.75	0.86
5	Π	218i	212i	88.29	2.64	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	-1.187
H4	0.000	0.000	-2.256

	O1	N2	C3	H4
O1		1.2026	2.3733	3.4421
N2	1.2026		1.1707	2.2395
C3	2.3733	1.1707		1.0688
H4	3.4421	2.2395	1.0688

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

using model chemistry: TPSSh/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	-168.595500
Energy at 298.15K	-168.596126
HF Energy	-168.595500
Nuclear repulsion energy	60.167297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3384	197.00
2	A'	2303	2240	350.45
3	A'	1315	1279	80.96
4	A'	564	549	3.75
5	A'	291	283	146.97
6	A"	565	550	1.65

Atom	x (Å)	y (Å)
O1	-0.938	-0.721
N2	0.000	0.027
C3	0.987	0.669
H4	1.582	1.561

	O1	N2	C3	H4
O1		1.1998	2.3741	3.3996
N2	1.1998		1.1770	2.2034
C3	2.3741	1.1770		1.0725
H4	3.3996	2.2034	1.0725

Number	Element	Mulliken
1	O	-0.288
2	N	0.197
3	C	-0.029
4	H	0.120

	x	y	z	Total
	0.000	0.000	-2.848	2.848
CHELPG
AIM
ESP

<r²>	34.497
(<r²>)^1/2	5.873

Number	Element	Mulliken
1	O	-0.278
2	N	0.212
3	C	-0.055
4	H	0.120