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	hartrees
Energy at 0K	-318.359876
Energy at 298.15K	-318.365159
Nuclear repulsion energy	178.299270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3057	6.34
2	A'	2986	2969	12.38
3	A'	1525	1517	13.30
4	A'	1428	1420	0.54
5	A'	1366	1358	127.73
6	A'	1103	1097	7.46
7	A'	1064	1058	177.83
8	A'	896	891	47.51
9	A'	749	745	81.49
10	A'	570	567	8.70
11	A'	472	470	0.24
12	A'	307	305	2.98
13	A"	3058	3041	24.21
14	A"	1493	1485	9.20
15	A"	1107	1101	0.02
16	A"	612	608	10.38
17	A"	182	181	1.64
18	A"	141	141	2.37

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.664	0.000
O2	-1.277	0.555	0.000
O3	0.763	1.676	0.000
O4	0.795	-0.676	0.000
C5	-0.182	-1.804	0.000
H6	0.474	-2.686	0.000
H7	-0.816	-1.789	0.899
H8	-0.816	-1.789	-0.899

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2813	1.2675	1.5580	2.4745	3.3830	2.7373	2.7373
O2	1.2813		2.3275	2.4095	2.5998	3.6830	2.5524	2.5524
O3	1.2675	2.3275		2.3523	3.6061	4.3713	3.9129	3.9129
O4	1.5580	2.4095	2.3523		1.4925	2.0351	2.1546	2.1546
C5	2.4745	2.5998	3.6061	1.4925		1.0995	1.0996	1.0996
H6	3.3830	3.6830	4.3713	2.0351	1.0995		1.8097	1.8097
H7	2.7373	2.5524	3.9129	2.1546	1.0996	1.8097		1.7977
H8	2.7373	2.5524	3.9129	2.1546	1.0996	1.8097	1.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	108.404	O2	N1	O3	131.904
O2	N1	O4	115.784	O3	N1	O4	112.312
O4	C5	H6	102.408	O4	C5	H7	111.548
O4	C5	H8	111.548	H6	C5	H7	110.759
H6	C5	H8	110.759	H7	C5	H8	109.660

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

using model chemistry: BLYP/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	0.451
2	O	-0.244
3	O	-0.229
4	O	-0.271
5	C	-0.338
6	H	0.215
7	H	0.208
8	H	0.208

	x	y	z	Total
	-0.690	-2.466	0.000	2.561
CHELPG
AIM
ESP

<r²>	108.236
(<r²>)^1/2	10.404

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

using model chemistry: BLYP/3-21G

States and conformations

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