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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	-168.586640
Energy at 298.15K
HF Energy	-168.586640
Nuclear repulsion energy	60.273271

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	3518	3413	264.76	26.31	0.27	0.43
2	Σ	2344	2274	329.58	24.47	0.14	0.24
3	Σ	1312	1273	108.55	18.33	0.30	0.46
4	Π	570	553	0.58	0.59	0.75	0.86
4	Π	570	553	0.58	0.59	0.75	0.86
5	Π	100	97	84.69	2.22	0.75	0.86
5	Π	100	97	84.69	2.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.185
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.184
H4	0.000	0.000	-2.254

	O1	N2	C3	H4
O1		1.2016	2.3692	3.4388
N2	1.2016		1.1676	2.2372
C3	2.3692	1.1676		1.0696
H4	3.4388	2.2372	1.0696

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

using model chemistry: B3LYP/cc-pVDZ

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	-168.586641
Energy at 298.15K	-168.586989
HF Energy	-168.586641
Nuclear repulsion energy	60.276333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3413	264.67
2	A'	2344	2274	330.24
3	A'	1313	1274	108.30
4	A'	570	553	0.59
5	A'	100	97	84.75
6	A"	570	553	1.34

Atom	x (Å)	y (Å)
O1	-0.028	-1.184
N2	0.000	0.017
C3	0.029	1.184
H4	0.048	2.253

	O1	N2	C3	H4
O1		1.2014	2.3691	3.4387
N2	1.2014		1.1677	2.2372
C3	2.3691	1.1677		1.0696
H4	3.4387	2.2372	1.0696

Number	Element	Mulliken
1	O	-0.279
2	N	0.216
3	C	-0.037
4	H	0.100

	x	y	z	Total
	0.000	0.000	-2.918	2.918
CHELPG
AIM
ESP

<r²>	34.468
(<r²>)^1/2	5.871

Number	Element	Mulliken
1	O	-0.279
2	N	0.216
3	C	-0.037
4	H	0.100