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	hartrees
Energy at 0K	-320.214568
Energy at 298.15K	-320.220252
Nuclear repulsion energy	187.688309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3068	4.65
2	A'	3048	2957	15.34
3	A'	1762	1709	368.10
4	A'	1472	1428	2.75
5	A'	1438	1395	40.46
6	A'	1340	1300	197.39
7	A'	1176	1140	1.20
8	A'	1028	998	83.04
9	A'	867	841	179.56
10	A'	662	642	26.24
11	A'	571	554	4.71
12	A'	343	333	2.42
13	A"	3138	3044	15.88
14	A"	1440	1397	8.85
15	A"	1151	1116	0.73
16	A"	770	747	17.81
17	A"	204	198	0.98
18	A"	146	142	1.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.626	0.000
O2	-1.209	0.563	0.000
O3	0.727	1.581	0.000
O4	0.714	-0.605	0.000
C5	-0.145	-1.755	0.000
H6	0.560	-2.597	0.000
H7	-0.777	-1.782	0.900
H8	-0.777	-1.782	-0.900

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2104	1.2007	1.4223	2.3854	3.2710	2.6849	2.6849
O2	1.2104		2.1875	2.2493	2.5507	3.6213	2.5482	2.5482
O3	1.2007	2.1875		2.1854	3.4483	4.1813	3.7920	3.7920
O4	1.4223	2.2493	2.1854		1.4359	1.9984	2.1018	2.1018
C5	2.3854	2.5507	3.4483	1.4359		1.0979	1.0999	1.0999
H6	3.2710	3.6213	4.1813	1.9984	1.0979		1.8061	1.8061
H7	2.6849	2.5482	3.7920	2.1018	1.0999	1.8061		1.7998
H8	2.6849	2.5482	3.7920	2.1018	1.0999	1.8061	1.7998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.143	O2	N1	O3	130.264
O2	N1	O4	117.153	O3	N1	O4	112.583
O4	C5	H6	103.323	O4	C5	H7	111.271
O4	C5	H8	111.271	H6	C5	H7	110.519
H6	C5	H8	110.519	H7	C5	H8	109.798

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

using model chemistry: B3LYP/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	0.391
2	O	-0.224
3	O	-0.204
4	O	-0.236
5	C	0.121
6	H	0.054
7	H	0.049
8	H	0.049

	x	y	z	Total
	-0.415	-2.900	0.000	2.930
CHELPG
AIM
ESP

	x	y	z
x	4.638	0.423	0.000
y	0.423	6.049	0.000
z	0.000	0.000	2.722

<r²>	100.490
(<r²>)^1/2	10.024

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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