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	hartrees
Energy at 0K	-243.641178
Energy at 298.15K	-243.645726
Nuclear repulsion energy	119.303085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3072	5.51
2	A'	3066	2959	7.76
3	A'	1555	1500	9.96
4	A'	1474	1423	5.63
5	A'	1377	1329	81.05
6	A'	1147	1107	0.25
7	A'	955	921	79.65
8	A'	820	792	65.02
9	A'	657	634	50.44
10	A'	343	331	3.16
11	A"	3130	3020	20.34
12	A"	1539	1485	12.53
13	A"	1142	1102	0.03
14	A"	347	335	3.79
15	A"	170	164	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.337	0.322	0.000
O2	0.000	0.952	0.000
H3	2.027	1.165	0.000
H4	1.476	-0.299	0.889
H5	1.476	-0.299	-0.889
N6	-1.091	-0.058	0.000
O7	-0.670	-1.213	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4780	1.0889	1.0932	1.0932	2.4582	2.5274
O2	1.4780		2.0379	2.1290	2.1290	1.4871	2.2666
H3	1.0889	2.0379		1.7989	1.7989	3.3495	3.5958
H4	1.0932	2.1290	1.7989		1.7779	2.7275	2.4965
H5	1.0932	2.1290	1.7989	1.7779		2.7275	2.4965
N6	2.4582	1.4871	3.3495	2.7275	2.7275		1.2296
O7	2.5274	2.2666	3.5958	2.4965	2.4965	1.2296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	112.000	O2	C1	H3	104.080
O2	C1	H4	110.903	O2	C1	H5	110.903
O2	N6	O7	112.750	H3	C1	H4	111.055
H3	C1	H5	111.055	H4	C1	H5	108.810

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.365	0.243
2	O	-0.336	-0.255
3	H	0.230	0.006
4	H	0.217	0.026
5	H	0.217	0.026
6	N	0.304	0.070
7	O	-0.268	-0.117

	x	y	z	Total
	2.128	-0.129	0.000	2.132
CHELPG
AIM
ESP	2.000	-0.171	0.000	2.008

	x	y	z
x	4.888	-1.814	0.000
y	-1.814	3.973	0.000
z	0.000	0.000	2.168

<r²>	68.170
(<r²>)^1/2	8.257

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

using model chemistry: B3LYP/3-21G

States and conformations

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