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	hartrees
Energy at 0K	-320.247118
Energy at 298.15K	-320.252524
Nuclear repulsion energy	184.001823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3047	7.49
2	A'	2962	2950	18.24
3	A'	1652	1645	324.80
4	A'	1461	1455	8.63
5	A'	1412	1406	13.21
6	A'	1251	1246	216.49
7	A'	1139	1134	0.29
8	A'	948	944	39.97
9	A'	793	790	155.87
10	A'	593	591	35.36
11	A'	486	484	35.04
12	A'	311	310	1.05
13	A"	3035	3023	25.07
14	A"	1425	1420	8.88
15	A"	1127	1123	0.36
16	A"	703	700	12.41
17	A"	179	178	2.51
18	A"	131	131	1.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.656	0.000
O2	-1.220	0.609	0.000
O3	0.764	1.595	0.000
O4	0.728	-0.656	0.000
C5	-0.177	-1.788	0.000
H6	0.501	-2.650	0.000
H7	-0.807	-1.798	0.900
H8	-0.807	-1.798	-0.900

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2213	1.2107	1.5010	2.4510	3.3443	2.7361	2.7361
O2	1.2213		2.2163	2.3234	2.6142	3.6857	2.6029	2.6029
O3	1.2107	2.2163		2.2517	3.5121	4.2537	3.8465	3.8465
O4	1.5010	2.3234	2.2517		1.4499	2.0071	2.1147	2.1147
C5	2.4510	2.6142	3.5121	1.4499		1.0968	1.0982	1.0982
H6	3.3443	3.6857	4.2537	2.0071	1.0968		1.8016	1.8016
H7	2.7361	2.6029	3.8465	2.1147	1.0982	1.8016		1.7993
H8	2.7361	2.6029	3.8465	2.1147	1.0982	1.8016	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	112.306	O2	N1	O3	131.371
O2	N1	O4	116.807	O3	N1	O4	111.822
O4	C5	H6	103.143	O4	C5	H7	111.433
O4	C5	H8	111.433	H6	C5	H7	110.328
H6	C5	H8	110.328	H7	C5	H8	110.006

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

using model chemistry: BLYP/6-311G**

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	0.378
2	O	-0.204
3	O	-0.191
4	O	-0.259
5	C	-0.104
6	H	0.130
7	H	0.125
8	H	0.125

	x	y	z	Total
	-0.627	-2.600	0.000	2.674
CHELPG
AIM
ESP

	x	y	z
x	5.059	0.392	0.000
y	0.392	6.868	0.000
z	0.000	0.000	2.952

<r²>	104.330
(<r²>)^1/2	10.214

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

using model chemistry: BLYP/6-311G**

States and conformations

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