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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	-168.471864
Energy at 298.15K
HF Energy	-168.471864
Nuclear repulsion energy	60.176294

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	3433	3395	241.33	39.60	0.22	0.37
2	Σ	2271	2245	381.66	36.08	0.03	0.06
3	Σ	1274	1260	99.01	29.10	0.19	0.32
4	Π	544	538	3.83	0.11	0.75	0.86
4	Π	544	538	3.83	0.11	0.75	0.86
5	Π	186i	184i	72.68	4.39	0.75	0.86
5	Π	186i	184i	72.68	4.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.187
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.187
H4	0.000	0.000	-2.254

	O1	N2	C3	H4
O1		1.2045	2.3737	3.4406
N2	1.2045		1.1692	2.2361
C3	2.3737	1.1692		1.0669
H4	3.4406	2.2361	1.0669

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-168.471968
Energy at 298.15K	-168.472449
HF Energy	-168.471968
Nuclear repulsion energy	60.174464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3412	3374	210.78
2	A'	2257	2231	391.37
3	A'	1278	1263	89.04
4	A'	544	538	4.71
5	A'	204	202	106.03
6	A"	544	538	3.88

Atom	x (Å)	y (Å)
O1	-0.730	-0.933
N2	0.000	0.023
C3	0.772	0.905
H4	1.211	1.879

	O1	N2	C3	H4
O1		1.2029	2.3740	3.4173
N2	1.2029		1.1724	2.2166
C3	2.3740	1.1724		1.0685
H4	3.4173	2.2166	1.0685

Number	Element	Mulliken
1	O	-0.533
2	N	0.400
3	C	-0.497
4	H	0.631

	x	y	z	Total
	0.000	0.000	-2.859	2.859
CHELPG
AIM
ESP

<r²>	34.831
(<r²>)^1/2	5.902

Number	Element	Mulliken
1	O	-0.514
2	N	0.385
3	C	-0.441
4	H	0.570