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	hartrees
Energy at 0K	-320.189438
Energy at 298.15K	-320.195106
Nuclear repulsion energy	187.522742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3058	6.08
2	A'	3080	2958	14.55
3	A'	1758	1688	351.48
4	A'	1525	1464	7.67
5	A'	1482	1423	19.06
6	A'	1347	1293	210.59
7	A'	1199	1151	2.14
8	A'	1035	994	94.20
9	A'	874	839	164.57
10	A'	667	641	19.34
11	A'	575	552	1.98
12	A'	342	328	3.08
13	A"	3166	3040	16.13
14	A"	1501	1442	7.85
15	A"	1178	1131	0.73
16	A"	766	735	17.42
17	A"	202	194	1.20
18	A"	146	140	1.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.621	0.000
O2	-1.214	0.561	0.000
O3	0.726	1.585	0.000
O4	0.714	-0.602	0.000
C5	-0.141	-1.758	0.000
H6	0.566	-2.589	0.000
H7	-0.767	-1.784	0.895
H8	-0.767	-1.784	-0.895

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2153	1.2066	1.4164	2.3837	3.2602	2.6790	2.6790
O2	1.2153		2.1937	2.2513	2.5549	3.6179	2.5496	2.5496
O3	1.2066	2.1937		2.1868	3.4539	4.1775	3.7925	3.7925
O4	1.4164	2.2513	2.1868		1.4385	1.9932	2.0961	2.0961
C5	2.3837	2.5549	3.4539	1.4385		1.0911	1.0924	1.0924
H6	3.2602	3.6179	4.1775	1.9932	1.0911		1.7958	1.7958
H7	2.6790	2.5496	3.7925	2.0961	1.0924	1.7958		1.7904
H8	2.6790	2.5496	3.7925	2.0961	1.0924	1.7958	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.225	O2	N1	O3	129.858
O2	N1	O4	117.423	O3	N1	O4	112.719
O4	C5	H6	103.128	O4	C5	H7	111.090
O4	C5	H8	111.090	H6	C5	H7	110.656
H6	C5	H8	110.656	H7	C5	H8	110.056

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	AIM	ESP
1	N	0.742	0.827	0.861	0.825
2	O	-0.370	-0.383	-0.432	-0.380
3	O	-0.350	-0.380	-0.392	-0.379
4	O	-0.356	-0.324	-0.645	-0.312
5	C	-0.220	0.028	0.405	-0.057
6	H	0.187	0.099	0.071	0.124
7	H	0.184	0.066	0.066	0.090
8	H	0.184	0.066	0.066	0.090

	x	y	Total
	-0.421	-3.081	3.110
CHELPG	-0.440	-3.133	3.163
AIM	0.478	0.808	0.938
ESP	-0.462	-3.141	3.175

	x	y	z
x	4.640	0.357	0.000
y	0.357	5.960	0.000
z	0.000	0.000	2.785

<r²>	100.577
(<r²>)^1/2	10.029

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

using model chemistry: B3LYP/6-31G*

States and conformations

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