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	hartrees
Energy at 0K	-318.273982
Energy at 298.15K	-318.279516
Nuclear repulsion energy	182.533542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3053	2.98
2	A'	3082	2957	7.92
3	A'	1559	1495	15.44
4	A'	1480	1420	36.28
5	A'	1461	1402	138.98
6	A'	1153	1106	15.21
7	A'	1142	1096	182.81
8	A'	981	941	74.53
9	A'	823	789	84.98
10	A'	626	600	4.69
11	A'	528	507	1.05
12	A'	331	318	4.45
13	A"	3170	3042	14.26
14	A"	1531	1469	13.06
15	A"	1154	1107	0.02
16	A"	678	650	15.90
17	A"	210	201	1.34
18	A"	145	139	3.44

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.638	0.000
O2	-1.252	0.525	0.000
O3	0.727	1.648	0.000
O4	0.773	-0.631	0.000
C5	-0.156	-1.772	0.000
H6	0.520	-2.629	0.000
H7	-0.784	-1.771	0.893
H8	-0.784	-1.771	-0.893

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2571	1.2447	1.4857	2.4153	3.3084	2.6864	2.6864
O2	1.2571		2.2760	2.3312	2.5446	3.6174	2.5075	2.5075
O3	1.2447	2.2760		2.2794	3.5327	4.2825	3.8436	3.8436
O4	1.4857	2.3312	2.2794		1.4718	2.0144	2.1265	2.1265
C5	2.4153	2.5446	3.5327	1.4718		1.0917	1.0918	1.0918
H6	3.3084	3.6174	4.2825	2.0144	1.0917		1.7983	1.7983
H7	2.6864	2.5075	3.8436	2.1265	1.0918	1.7983		1.7869
H8	2.6864	2.5075	3.8436	2.1265	1.0918	1.7983	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	109.505	O2	N1	O3	130.936
O2	N1	O4	116.163	O3	N1	O4	112.901
O4	C5	H6	102.583	O4	C5	H7	111.230
O4	C5	H8	111.230	H6	C5	H7	110.897
H6	C5	H8	110.897	H7	C5	H8	109.840

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

using model chemistry: B3PW91/3-21G*

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	0.516
2	O	-0.280
3	O	-0.261
4	O	-0.313
5	C	-0.407
6	H	0.253
7	H	0.246
8	H	0.246

	x	y	z	Total
	-0.658	-2.891	0.000	2.965
CHELPG
AIM
ESP

<r²>	104.182
(<r²>)^1/2	10.207

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

using model chemistry: B3PW91/3-21G*

States and conformations

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