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	hartrees
Energy at 0K	-320.070052
Energy at 298.15K	-320.064123
HF Energy	-320.217054
Nuclear repulsion energy	188.271271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3050	5.44
2	A'	3056	2949	14.55
3	A'	1752	1691	361.18
4	A'	1499	1446	5.31
5	A'	1463	1411	25.61
6	A'	1342	1295	191.25
7	A'	1193	1151	1.68
8	A'	1033	996	89.76
9	A'	879	848	159.23
10	A'	672	648	19.36
11	A'	582	562	1.85
12	A'	343	331	2.87
13	A"	3142	3032	14.02
14	A"	1471	1420	7.89
15	A"	1172	1131	0.88
16	A"	784	757	14.08
17	A"	198	191	0.92
18	A"	146	141	1.45

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.621	0.000
O2	-1.207	0.558	0.000
O3	0.723	1.578	0.000
O4	0.712	-0.599	0.000
C5	-0.141	-1.751	0.000
H6	0.560	-2.586	0.000
H7	-0.768	-1.778	0.894
H8	-0.768	-1.778	-0.894

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2085	1.1997	1.4127	2.3766	3.2561	2.6725	2.6725
O2	1.2085		2.1829	2.2410	2.5437	3.6074	2.5392	2.5392
O3	1.1997	2.1829		2.1776	3.4401	4.1681	3.7796	3.7796
O4	1.4127	2.2410	2.1776		1.4337	1.9931	2.0925	2.0925
C5	2.3766	2.5437	3.4401	1.4337		1.0908	1.0920	1.0920
H6	3.2561	3.6074	4.1681	1.9931	1.0908		1.7940	1.7940
H7	2.6725	2.5392	3.7796	2.0925	1.0920	1.7940		1.7872
H8	2.6725	2.5392	3.7796	2.0925	1.0920	1.7940	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	114.675	O2	N1	O3	129.235
O2	N1	O4	117.505	O3	N1	O4	113.260
O4	C5	H6	103.628	O4	C5	H7	110.853
O4	C5	H8	110.853	H6	C5	H7	110.735
H6	C5	H8	110.735	H7	C5	H8	109.906

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

using model chemistry: G4

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	0.764
2	O	-0.362
3	O	-0.351
4	O	-0.281
5	C	-0.229
6	H	0.154
7	H	0.152
8	H	0.152

	x	y	z	Total
	-0.368	-2.951	0.000	2.974
CHELPG
AIM
ESP

<r²>	99.858
(<r²>)^1/2	9.993

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

using model chemistry: G4

States and conformations

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