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	hartrees
Energy at 0K	-243.780099
Energy at 298.15K	-243.784742
Nuclear repulsion energy	123.924071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3077	1.43
2	A'	2984	2928	5.54
3	A'	1693	1661	138.69
4	A'	1426	1400	8.02
5	A'	1368	1342	6.34
6	A'	1130	1109	0.55
7	A'	1029	1009	35.87
8	A'	886	869	74.50
9	A'	673	661	79.52
10	A'	367	360	3.98
11	A"	3059	3001	7.39
12	A"	1403	1377	15.85
13	A"	1111	1090	0.00
14	A"	413	405	1.67
15	A"	157	154	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.288	0.309	0.000
O2	0.000	0.897	0.000
H3	1.992	1.150	0.000
H4	1.429	-0.329	0.890
H5	1.429	-0.329	-0.890
N6	-1.038	-0.031	0.000
O7	-0.664	-1.163	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4155	1.0970	1.1042	1.1042	2.3501	2.4442
O2	1.4155		2.0076	2.0824	2.0824	1.3918	2.1642
H3	1.0970	2.0076		1.8157	1.8157	3.2514	3.5216
H4	1.1042	2.0824	1.8157		1.7810	2.6394	2.4224
H5	1.1042	2.0824	1.8157	1.7810		2.6394	2.4224
N6	2.3501	1.3918	3.2514	2.6394	2.6394		1.1927
O7	2.4442	2.1642	3.5216	2.4224	2.4224	1.1927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	113.672	O2	C1	H3	105.371
O2	C1	H4	110.863	O2	C1	H5	110.863
O2	N6	O7	113.504	H3	C1	H4	111.145
H3	C1	H5	111.145	H4	C1	H5	107.503

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	-0.253
2	O	-0.272
3	H	0.178
4	H	0.174
5	H	0.174
6	N	0.235
7	O	-0.236

	x	y	z	Total
	2.270	0.194	0.000	2.278
CHELPG
AIM
ESP

	x	y	z
x	4.534	0.800	0.000
y	0.800	4.195	0.000
z	0.000	0.000	2.739

<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)