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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	-166.273480
Energy at 298.15K
HF Energy	-166.273480
Nuclear repulsion energy	57.956885

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	3744	3291	349.23	31.59	0.26	0.42
2	Σ	2471	2172	57.04	7.52	0.23	0.38
3	Σ	1258	1105	21.15	13.87	0.27	0.43
4	Π	489	430	3.18	0.46	0.75	0.86
4	Π	489	430	3.18	0.46	0.75	0.86
5	Π	350i	307i	63.57	0.69	0.75	0.86
5	Π	350i	307i	63.57	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.239
N2	0.000	0.000	-0.033
C3	0.000	0.000	-1.229
H4	0.000	0.000	-2.303

	O1	N2	C3	H4
O1		1.2719	2.4680	3.5418
N2	1.2719		1.1961	2.2699
C3	2.4680	1.1961		1.0738
H4	3.5418	2.2699	1.0738

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

using model chemistry: mPW1PW91/STO-3G

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	-166.275119
Energy at 298.15K	-166.275687
HF Energy	-166.275119
Nuclear repulsion energy	57.803354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3166	175.66
2	A'	2353	2068	65.55
3	A'	1273	1119	10.06
4	A'	524	460	100.25
5	A'	443	390	38.98
6	A"	492	433	6.41

Atom	x (Å)	y (Å)
O1	-1.066	-0.616
N2	0.000	0.071
C3	1.137	0.500
H4	1.704	1.428

	O1	N2	C3	H4
O1		1.2680	2.4690	3.4416
N2	1.2680		1.2150	2.1776
C3	2.4690	1.2150		1.0872
H4	3.4416	2.1776	1.0872

Number	Element	Mulliken
1	O	-0.113
2	N	-0.023
3	C	-0.028
4	H	0.164

	x	y	z	Total
	0.000	0.000	-2.249	2.249
CHELPG
AIM
ESP

<r²>	35.520
(<r²>)^1/2	5.960

Number	Element	Mulliken
1	O	-0.092
2	N	-0.023
3	C	-0.031
4	H	0.147