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	hartrees
Energy at 0K	-320.317034
Energy at 298.15K	-320.322722
Nuclear repulsion energy	188.369399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3047	3.88
2	A'	3052	2952	14.87
3	A'	1711	1654	443.26
4	A'	1501	1452	8.79
5	A'	1465	1417	19.19
6	A'	1327	1283	207.95
7	A'	1195	1155	1.67
8	A'	1019	985	88.21
9	A'	869	840	177.31
10	A'	667	645	31.26
11	A'	575	556	5.52
12	A'	339	328	2.82
13	A"	3134	3031	12.23
14	A"	1478	1429	10.84
15	A"	1173	1134	0.74
16	A"	783	757	12.17
17	A"	202	196	0.90
18	A"	143	138	1.89

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.624	0.000
O2	-1.203	0.566	0.000
O3	0.722	1.577	0.000
O4	0.707	-0.600	0.000
C5	-0.142	-1.759	0.000
H6	0.563	-2.586	0.000
H7	-0.763	-1.786	0.892
H8	-0.763	-1.786	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2049	1.1960	1.4139	2.3866	3.2584	2.6804	2.6804
O2	1.2049		2.1752	2.2387	2.5556	3.6129	2.5536	2.5536
O3	1.1960	2.1752		2.1773	3.4456	4.1656	3.7829	3.7829
O4	1.4139	2.2387	2.1773		1.4361	1.9905	2.0888	2.0888
C5	2.3866	2.5556	3.4456	1.4361		1.0865	1.0875	1.0875
H6	3.2584	3.6129	4.1656	1.9905	1.0865		1.7871	1.7871
H7	2.6804	2.5536	3.7829	2.0888	1.0875	1.7871		1.7844
H8	2.6804	2.5536	3.7829	2.0888	1.0875	1.7871	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.737	O2	N1	O3	129.919
O2	N1	O4	117.267	O3	N1	O4	112.814
O4	C5	H6	103.326	O4	C5	H7	110.973
O4	C5	H8	110.973	H6	C5	H7	110.575
H6	C5	H8	110.575	H7	C5	H8	110.245

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.884
2	O	-0.443
3	O	-0.443
4	O	-0.473
5	C	0.002
6	H	0.151
7	H	0.160
8	H	0.160

	x	y	z	Total
	-0.439	-3.167	0.000	3.197
CHELPG
AIM
ESP

	x	y	z
x	5.710	0.354	0.000
y	0.354	7.226	0.000
z	0.000	0.000	3.862

<r²>	100.505
(<r²>)^1/2	10.025

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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