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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	-168.568504
Energy at 298.15K
HF Energy	-168.568504
Nuclear repulsion energy	60.827416

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	3532	3371	238.90	21.44	0.26	0.41
2	Σ	2379	2271	385.14	29.56	0.12	0.22
3	Σ	1341	1280	127.26	18.83	0.29	0.45
4	Π	587	560	0.30	0.54	0.75	0.86
4	Π	587	560	0.30	0.54	0.75	0.86
5	Π	212	203	97.06	5.64	0.75	0.86
5	Π	212	203	97.06	5.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.174
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.173
H4	0.000	0.000	-2.234

	O1	N2	C3	H4
O1		1.1909	2.3474	3.4083
N2	1.1909		1.1566	2.2175
C3	2.3474	1.1566		1.0609
H4	3.4083	2.2175	1.0609

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

using model chemistry: mPW1PW91/6-311G*

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	-168.568503
Energy at 298.15K	-168.569046
HF Energy	-168.568503
Nuclear repulsion energy	60.828334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3371	238.88
2	A'	2379	2271	385.19
3	A'	1342	1280	127.24
4	A'	587	560	0.29
5	A'	211	201	97.07
6	A"	586	560	0.09

Atom	x (Å)	y (Å)
O1	-0.005	-1.174
N2	0.000	0.017
C3	0.005	1.173
H4	0.008	2.234

Number	Element	Mulliken
1	O	-0.358
2	N	0.096
3	C	-0.069
4	H	0.331

	x	y	z	Total
	0.000	0.000	-3.151	3.151
CHELPG
AIM
ESP

<r²>	34.073
(<r²>)^1/2	5.837

Number	Element	Mulliken
1	O	-0.358
2	N	0.096
3	C	-0.069
4	H	0.331