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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	-32.025067
Energy at 298.15K
HF Energy	-32.025067
Nuclear repulsion energy	31.376337

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	3481	3375	238.25	26.28	0.25	0.40
2	Σ	2278	2208	329.47	38.27	0.11	0.20
3	Σ	1239	1201	124.30	18.56	0.27	0.42
4	Π	537	521	3.64	0.30	0.75	0.86
4	Π	537	521	3.64	0.30	0.75	0.86
5	Π	129	125	100.86	7.80	0.75	0.86
5	Π	129	125	100.86	7.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.201
N2	0.000	0.000	-0.026
C3	0.000	0.000	-1.195
H4	0.000	0.000	-2.262

	O1	N2	C3	H4
O1		1.2272	2.3959	3.4633
N2	1.2272		1.1687	2.2361
C3	2.3959	1.1687		1.0674
H4	3.4633	2.2361	1.0674

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

using model chemistry: B3LYP/CEP-121G*

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	-32.025068
Energy at 298.15K	-32.025176
HF Energy	-32.025068
Nuclear repulsion energy	31.372950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3482	3376	238.26
2	Σ	2277	2208	328.70
3	Σ	1238	1200	124.46
4	Π	538	521	3.59
4	Π	538	521	3.59
5	Π	128	124	100.84
5	Π	128	124	100.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	-1.201
N2	0.000	0.000	0.026
C3	0.000	0.000	1.195
H4	0.000	0.000	2.262

	O1	N2	C3	H4
O1		1.2275	2.3961	3.4635
N2	1.2275		1.1687	2.2360
C3	2.3961	1.1687		1.0673
H4	3.4635	2.2360	1.0673

Number	Element	Mulliken
1	O	-0.316
2	N	0.381
3	C	-0.359
4	H	0.294

	x	y	z	Total
	0.000	0.000	-3.369	3.369
CHELPG
AIM
ESP

<r²>	29.283
(<r²>)^1/2	5.411

Number	Element	Mulliken
1	O	-0.316
2	N	0.380
3	C	-0.358
4	H	0.294