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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	-168.385453
Energy at 298.15K
HF Energy	-168.385453
Nuclear repulsion energy	60.490616

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	3564	3397	248.98	25.32	0.23	0.38
2	Σ	2408	2295	328.03	23.20	0.18	0.31
3	Σ	1353	1289	112.73	18.55	0.28	0.43
4	Π	585	557	0.11	0.90	0.75	0.86
4	Π	585	557	0.11	0.90	0.75	0.86
5	Π	259	247	93.43	2.38	0.75	0.86
5	Π	259	247	93.43	2.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.180
H4	0.000	0.000	-2.244

	O1	N2	C3	H4
O1		1.1993	2.3607	3.4247
N2	1.1993		1.1614	2.2253
C3	2.3607	1.1614		1.0639
H4	3.4247	2.2253	1.0639

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

using model chemistry: PBE1PBE/6-31G**

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	-168.385454
Energy at 298.15K	-168.386012
HF Energy	-168.385454
Nuclear repulsion energy	60.494229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3397	248.95
2	A'	2409	2296	328.30
3	A'	1353	1290	112.62
4	A'	585	557	0.11
5	A'	260	248	93.44
6	A"	513	489	24.08

Atom	x (Å)	y (Å)
O1	-0.001	-1.181
N2	0.000	0.018
C3	0.001	1.180
H4	0.002	2.244

	O1	N2	C3	H4
O1		1.1992	2.3605	3.4246
N2	1.1992		1.1614	2.2254
C3	2.3605	1.1614		1.0640
H4	3.4246	2.2254	1.0640

Number	Element	Mulliken
1	O	-0.471
2	N	0.196
3	C	-0.022
4	H	0.297

	x	y	z	Total
	0.000	0.000	-3.142	3.142
CHELPG
AIM
ESP

<r²>	34.184
(<r²>)^1/2	5.847

Number	Element	Mulliken
1	O	-0.471
2	N	0.196
3	C	-0.022
4	H	0.297