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	hartrees
Energy at 0K	-320.041551
Energy at 298.15K	-320.046747
Nuclear repulsion energy	179.172158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3077	4.60
2	A'	2993	2970	11.83
3	A'	1517	1506	178.47
4	A'	1491	1480	32.38
5	A'	1422	1411	7.21
6	A'	1159	1150	195.00
7	A'	1122	1113	0.71
8	A'	892	886	35.36
9	A'	737	731	121.34
10	A'	554	550	30.20
11	A'	460	456	16.57
12	A'	287	285	2.22
13	A"	3086	3063	21.92
14	A"	1462	1451	10.63
15	A"	1115	1106	0.03
16	A"	638	633	9.40
17	A"	162	161	4.37
18	A"	123	123	1.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.671	0.000
O2	-1.260	0.616	0.000
O3	0.783	1.643	0.000
O4	0.758	-0.681	0.000
C5	-0.186	-1.830	0.000
H6	0.495	-2.693	0.000
H7	-0.814	-1.826	0.902
H8	-0.814	-1.826	-0.902

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2607	1.2481	1.5504	2.5080	3.4007	2.7774	2.7774
O2	1.2607		2.2861	2.3985	2.6715	3.7457	2.6417	2.6417
O3	1.2481	2.2861		2.3250	3.6057	4.3463	3.9245	3.9245
O4	1.5504	2.3985	2.3250		1.4860	2.0290	2.1434	2.1434
C5	2.5080	2.6715	3.6057	1.4860		1.0991	1.0996	1.0996
H6	3.4007	3.7457	4.3463	2.0290	1.0991		1.8106	1.8106
H7	2.7774	2.6417	3.9245	2.1434	1.0996	1.8106		1.8049
H8	2.7774	2.6417	3.9245	2.1434	1.0996	1.8106	1.8049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	111.355	O2	N1	O3	131.343
O2	N1	O4	116.750	O3	N1	O4	111.908
O4	C5	H6	102.378	O4	C5	H7	111.100
O4	C5	H8	111.100	H6	C5	H7	110.865
H6	C5	H8	110.865	H7	C5	H8	110.312

All results from a given calculation for CH₃NO₃ (Methyl nitrate)

using model chemistry: BLYP/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
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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	N	0.379
2	O	-0.223
3	O	-0.200
4	O	-0.297
5	C	-0.164
6	H	0.172
7	H	0.166
8	H	0.166

	x	y	z	Total
	-0.791	-2.856	0.000	2.963
CHELPG
AIM
ESP

<r²>	108.808
(<r²>)^1/2	10.431

All results from a given calculation for CH3NO3 (Methyl nitrate)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for CH₃NO₃ (Methyl nitrate)