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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-168.647525
Energy at 298.15K
HF Energy	-168.647525
Nuclear repulsion energy	60.506801

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	3498	3376	255.83	34.69	0.23	0.38
2	Σ	2309	2229	409.11	44.59	0.05	0.09
3	Σ	1283	1239	125.51	25.53	0.19	0.33
4	Π	562	543	4.19	0.11	0.75	0.86
4	Π	562	543	4.19	0.11	0.75	0.86
5	Π	51i	50i	73.50	4.74	0.75	0.86
5	Π	51i	50i	73.50	4.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.239

	O1	N2	C3	H4
O1		1.2013	2.3603	3.4208
N2	1.2013		1.1590	2.2195
C3	2.3603	1.1590		1.0604
H4	3.4208	2.2195	1.0604

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

using model chemistry: TPSSh/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	-168.647526
Energy at 298.15K	-168.647898
HF Energy	-168.647526
Nuclear repulsion energy	60.506010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3371	248.01
2	A'	2306	2226	412.30
3	A'	1285	1240	122.44
4	A'	563	543	4.50
5	A'	119	115	84.26
6	A"	562	543	4.37

Atom	x (Å)	y (Å)
O1	-0.411	-1.107
N2	0.000	0.021
C3	0.434	1.097
H4	0.686	2.127

	O1	N2	C3	H4
O1		1.2009	2.3604	3.4153
N2	1.2009		1.1598	2.2149
C3	2.3604	1.1598		1.0608
H4	3.4153	2.2149	1.0608

Number	Element	Mulliken
1	O	-0.615
2	N	0.477
3	C	-0.355
4	H	0.493

	x	y	z	Total
	0.000	0.000	-3.092	3.092
CHELPG
AIM
ESP

<r²>	34.444
(<r²>)^1/2	5.869

Number	Element	Mulliken
1	O	-0.610
2	N	0.473
3	C	-0.346
4	H	0.483