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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	-168.520520
Energy at 298.15K
HF Energy	-168.520520
Nuclear repulsion energy	60.662580

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	3530	3394	251.92	24.82	0.24	0.39
2	Σ	2378	2286	325.94	20.59	0.17	0.30
3	Σ	1334	1282	105.13	20.37	0.24	0.38
4	Π	585	563	0.91	0.77	0.75	0.86
4	Π	585	563	0.91	0.77	0.75	0.86
5	Π	125	120	75.04	1.55	0.75	0.86
5	Π	125	120	75.04	1.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.178
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.177
H4	0.000	0.000	-2.238

	O1	N2	C3	H4
O1		1.1950	2.3542	3.4151
N2	1.1950		1.1591	2.2200
C3	2.3542	1.1591		1.0609
H4	3.4151	2.2200	1.0609

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-168.520521
Energy at 298.15K	-168.520927
HF Energy	-168.520521
Nuclear repulsion energy	60.657769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3394	251.82
2	A'	2378	2286	326.02
3	A'	1334	1282	105.01
4	A'	585	563	0.90
5	A'	124	119	75.05
6	A"	585	563	1.03

Atom	x (Å)	y (Å)
O1	-0.009	-1.178
N2	0.000	0.018
C3	0.010	1.177
H4	0.016	2.238

	O1	N2	C3	H4
O1		1.1951	2.3544	3.4153
N2	1.1951		1.1593	2.2202
C3	2.3544	1.1593		1.0610
H4	3.4153	2.2202	1.0610

Number	Element	Mulliken
1	O	-0.455
2	N	0.446
3	C	-0.268
4	H	0.277

	x	y	z	Total
	0.000	0.000	-2.997	2.997
CHELPG
AIM
ESP

<r²>	33.992
(<r²>)^1/2	5.830

Number	Element	Mulliken
1	O	-0.455
2	N	0.446
3	C	-0.268
4	H	0.277