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	hartrees
Energy at 0K	-243.673408
Energy at 298.15K	-243.678354
Nuclear repulsion energy	125.921457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3014	15.73
2	A'	3227	2912	20.04
3	A'	1958	1767	186.88
4	A'	1629	1471	9.08
5	A'	1598	1443	0.21
6	A'	1330	1200	3.12
7	A'	1224	1105	353.87
8	A'	1009	911	70.67
9	A'	882	796	12.29
10	A'	398	359	5.64
11	A"	3311	2989	28.76
12	A"	1620	1462	7.03
13	A"	1278	1154	3.52
14	A"	370	334	5.42
15	A"	244	221	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.316	0.304	0.000
O2	0.000	0.843	0.000
H3	1.961	1.168	0.000
H4	1.485	-0.295	0.883
H5	1.485	-0.295	-0.883
N6	-1.014	-0.011	0.000
O7	-0.716	-1.134	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4216	1.0783	1.0811	1.0811	2.3509	2.4892
O2	1.4216		1.9879	2.0692	2.0692	1.3254	2.1027
H3	1.0783	1.9879		1.7746	1.7746	3.2002	3.5308
H4	1.0811	2.0692	1.7746		1.7666	2.6658	2.5154
H5	1.0811	2.0692	1.7746	1.7666		2.6658	2.5154
N6	2.3509	1.3254	3.2002	2.6658	2.6658		1.1624
O7	2.4892	2.1027	3.5308	2.5154	2.5154	1.1624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	117.648	O2	C1	H3	104.507
O2	C1	H4	110.803	O2	C1	H5	110.803
O2	N6	O7	115.227	H3	C1	H4	110.532
H3	C1	H5	110.532	H4	C1	H5	109.582

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

using model chemistry: HF/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	CHELPG
1	C	-0.049	0.134
2	O	-0.484	-0.189
3	H	0.152	-0.143
4	H	0.143	-0.061
5	H	0.143	0.081
6	N	0.445	0.081
7	O	-0.348	0.096

	x	y	z	Total
	2.299	0.299	0.000	2.318
CHELPG
AIM
ESP

	x	y	z
x	4.481	1.105	0.000
y	1.105	3.567	0.000
z	0.000	0.000	2.614

<r²>	63.942
(<r²>)^1/2	7.996

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

using model chemistry: HF/6-31G**

States and conformations

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