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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	-168.423601
Energy at 298.15K
HF Energy	-168.253681
Nuclear repulsion energy	59.962480

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	3560	3560	251.26	31.49	0.23	0.38
2	Σ	2316	2316	311.58	11.55	0.15	0.26
3	Σ	1297	1297	77.72	24.38	0.28	0.44
4	Π	557	557	0.85	0.52	0.75	0.86
4	Π	557	557	0.85	0.52	0.75	0.86
5	Π	189i	189i	86.46	2.00	0.75	0.86
5	Π	189i	189i	86.46	2.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.192
N2	0.000	0.000	-0.019
C3	0.000	0.000	-1.192
H4	0.000	0.000	-2.251

	O1	N2	C3	H4
O1		1.2115	2.3837	3.4435
N2	1.2115		1.1722	2.2320
C3	2.3837	1.1722		1.0598
H4	3.4435	2.2320	1.0598

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

using model chemistry: B2PLYP/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	-168.423753
Energy at 298.15K	-168.424344
HF Energy	-168.252088
Nuclear repulsion energy	59.939353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3527	197.36
2	A'	2292	2292	326.14
3	A'	1301	1301	62.17
4	A'	553	553	4.00
5	A'	280	280	138.67
6	A"	556	556	1.09

Atom	x (Å)	y (Å)
O1	-0.838	-0.844
N2	0.000	0.028
C3	0.888	0.802
H4	1.376	1.745

	O1	N2	C3	H4
O1		1.2093	2.3849	3.4067
N2	1.2093		1.1779	2.2005
C3	2.3849	1.1779		1.0621
H4	3.4067	2.2005	1.0621

Number	Element	Mulliken
1	O	-0.441
2	N	0.166
3	C	0.037
4	H	0.238

	x	y	z	Total
	0.000	0.000	-3.078	3.078
CHELPG
AIM
ESP

<r²>	34.661
(<r²>)^1/2	5.887

Number	Element	Mulliken
1	O	-0.426
2	N	0.218
3	C	-0.010
4	H	0.218