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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	-168.569295
Energy at 298.15K
HF Energy	-168.569295
Nuclear repulsion energy	60.735372

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	3518	3392	272.45	25.99	0.19	0.32
2	Σ	2357	2273	411.94	36.71	0.10	0.18
3	Σ	1318	1271	134.50	20.65	0.27	0.42
4	Π	561	541	1.79	0.54	0.75	0.86
4	Π	561	541	1.79	0.54	0.75	0.86
5	Π	249	240	93.65	8.68	0.75	0.86
5	Π	249	240	93.65	8.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.176
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.175
H4	0.000	0.000	-2.236

	O1	N2	C3	H4
O1		1.1945	2.3509	3.4123
N2	1.1945		1.1564	2.2178
C3	2.3509	1.1564		1.0614
H4	3.4123	2.2178	1.0614

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

using model chemistry: B3PW91/TZVP

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	-168.569294
Energy at 298.15K	-168.569861
HF Energy	-168.569294
Nuclear repulsion energy	60.734764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3392	272.42
2	A'	2357	2273	412.03
3	A'	1318	1271	134.42
4	A'	561	541	1.78
5	A'	248	240	93.67
6	A"	561	541	3.12

Atom	x (Å)	y (Å)
O1	-0.004	-1.176
N2	0.000	0.018
C3	0.004	1.175
H4	0.007	2.236

	O1	N2	C3	H4
O1		1.1945	2.3509	3.4124
N2	1.1945		1.1564	2.2179
C3	2.3509	1.1564		1.0615
H4	3.4124	2.2179	1.0615

Number	Element	Mulliken
1	O	-0.264
2	N	0.259
3	C	-0.197
4	H	0.202

	x	y	z	Total
	0.000	0.000	-3.189	3.189
CHELPG
AIM
ESP

<r²>	34.261
(<r²>)^1/2	5.853

Number	Element	Mulliken
1	O	-0.264
2	N	0.259
3	C	-0.197
4	H	0.202