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	hartrees
Energy at 0K	-319.901853
Energy at 298.15K	-319.907381
Nuclear repulsion energy	185.789071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3072	3.89
2	A'	2968	2951	17.50
3	A'	1740	1730	309.88
4	A'	1423	1414	2.64
5	A'	1383	1375	53.19
6	A'	1296	1289	174.78
7	A'	1128	1121	1.40
8	A'	997	992	48.23
9	A'	809	805	162.24
10	A'	621	617	32.05
11	A'	519	516	24.05
12	A'	325	323	1.50
13	A"	3056	3039	17.73
14	A"	1384	1376	8.94
15	A"	1110	1103	0.26
16	A"	730	726	13.35
17	A"	190	188	1.60
18	A"	147	146	1.24

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.641	0.000
O2	-1.215	0.578	0.000
O3	0.751	1.587	0.000
O4	0.726	-0.635	0.000
C5	-0.165	-1.758	0.000
H6	0.517	-2.629	0.000
H7	-0.806	-1.775	0.905
H8	-0.806	-1.775	-0.905

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2169	1.2080	1.4676	2.4044	3.3098	2.7022	2.7022
O2	1.2169		2.2096	2.2890	2.5615	3.6450	2.5541	2.5541
O3	1.2080	2.2096		2.2222	3.4683	4.2221	3.8135	3.8135
O4	1.4676	2.2890	2.2222		1.4337	2.0044	2.1128	2.1128
C5	2.4044	2.5615	3.4683	1.4337		1.1062	1.1091	1.1091
H6	3.3098	3.6450	4.2221	2.0044	1.1062		1.8166	1.8166
H7	2.7022	2.5541	3.8135	2.1128	1.1091	1.8166		1.8106
H8	2.7022	2.5541	3.8135	2.1128	1.1091	1.8166	1.8106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	111.937	O2	N1	O3	131.348
O2	N1	O4	116.701	O3	N1	O4	111.951
O4	C5	H6	103.459	O4	C5	H7	111.750
O4	C5	H8	111.750	H6	C5	H7	110.169
H6	C5	H8	110.169	H7	C5	H8	109.421

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.342
2	O	-0.191
3	O	-0.178
4	O	-0.216
5	C	0.066
6	H	0.063
7	H	0.057
8	H	0.057

	x	y	z	Total
	-0.498	-2.526	0.000	2.574
CHELPG
AIM
ESP

	x	y	z
x	4.784	0.405	0.000
y	0.405	6.541	0.000
z	0.000	0.000	2.812

<r²>	101.989
(<r²>)^1/2	10.099

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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