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	hartrees
Energy at 0K	-244.987962
Energy at 298.15K	-244.992293
Nuclear repulsion energy	119.903427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3078	6.35
2	A'	2970	2955	16.07
3	A'	1612	1603	210.23
4	A'	1447	1440	4.57
5	A'	1392	1384	5.81
6	A'	1130	1124	0.04
7	A'	924	919	57.81
8	A'	791	787	49.98
9	A'	506	503	157.23
10	A'	308	306	0.29
11	A"	3041	3025	19.54
12	A"	1435	1428	10.15
13	A"	1110	1104	0.49
14	A"	352	350	2.68
15	A"	133	132	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	0.371	0.000
O2	0.000	0.922	0.000
H3	2.004	1.250	0.000
H4	1.517	-0.243	0.899
H5	1.517	-0.243	-0.899
N6	-1.080	-0.085	0.000
O7	-0.696	-1.221	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4568	1.0968	1.1016	1.1016	2.4709	2.5917
O2	1.4568		2.0312	2.1133	2.1133	1.4761	2.2531
H3	1.0968	2.0312		1.8098	1.8098	3.3608	3.6608
H4	1.1016	2.1133	1.8098		1.7981	2.7526	2.5814
H5	1.1016	2.1133	1.8098	1.7981		2.7526	2.5814
N6	2.4709	1.4761	3.3608	2.7526	2.7526		1.1994
O7	2.5917	2.2531	3.6608	2.5814	2.5814	1.1994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.806	O2	C1	H3	104.509
O2	C1	H4	110.616	O2	C1	H5	110.616
O2	N6	O7	114.331	H3	C1	H4	110.815
H3	C1	H5	110.815	H4	C1	H5	109.401

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

using model chemistry: BLYP/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.233
2	O	-0.054
3	H	0.163
4	H	0.162
5	H	0.162
6	N	-0.221
7	O	0.021

	x	y	z	Total
	2.270	-0.068	0.000	2.271
CHELPG
AIM
ESP

<r²>	69.256
(<r²>)^1/2	8.322

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

using model chemistry: BLYP/6-31+G**

States and conformations

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