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	hartrees
Energy at 0K	-243.677667
Energy at 298.15K	-243.682021
Nuclear repulsion energy	120.310068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3094	0.51
2	A'	2995	2935	3.42
3	A'	1551	1519	136.93
4	A'	1457	1427	9.19
5	A'	1393	1365	13.59
6	A'	1118	1096	0.43
7	A'	958	938	25.04
8	A'	813	797	49.00
9	A'	559	548	89.49
10	A'	322	316	4.21
11	A"	3078	3016	8.82
12	A"	1438	1408	23.78
13	A"	1110	1088	0.17
14	A"	385	377	3.29
15	A"	89	87	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.326	0.349	0.000
O2	0.000	0.931	0.000
H3	2.011	1.205	0.000
H4	1.478	-0.282	0.893
H5	1.478	-0.282	-0.893
N6	-1.077	-0.067	0.000
O7	-0.673	-1.213	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4485	1.0965	1.1040	1.1040	2.4390	2.5373
O2	1.4485		2.0299	2.1103	2.1103	1.4685	2.2474
H3	1.0965	2.0299		1.8148	1.8148	3.3401	3.6131
H4	1.1040	2.1103	1.8148		1.7867	2.7150	2.5085
H5	1.1040	2.1103	1.8148	1.7867		2.7150	2.5085
N6	2.4390	1.4685	3.3401	2.7150	2.7150		1.2149
O7	2.5373	2.2474	3.6131	2.5085	2.5085	1.2149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	113.464	O2	C1	H3	104.959
O2	C1	H4	110.815	O2	C1	H5	110.815
O2	N6	O7	113.426	H3	C1	H4	111.121
H3	C1	H5	111.121	H4	C1	H5	108.032

All results from a given calculation for CH₃ONO (Methyl nitrite)

using model chemistry: LSDA/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.347
2	O	-0.318
3	H	0.224
4	H	0.212
5	H	0.212
6	N	0.242
7	O	-0.225

	x	y	z	Total
	2.558	-0.037	0.000	2.559
CHELPG
AIM
ESP

	x	y	z
x	4.571	0.935	0.000
y	0.935	4.340	0.000
z	0.000	0.000	2.473

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3ONO (Methyl nitrite)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for CH₃ONO (Methyl nitrite)