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	hartrees
Energy at 0K	-318.633802
Energy at 298.15K	-318.639454
Nuclear repulsion energy	188.614503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3066	0.54
2	A'	2987	2943	10.25
3	A'	1776	1749	383.81
4	A'	1433	1412	3.00
5	A'	1400	1379	114.45
6	A'	1334	1314	131.67
7	A'	1141	1124	2.33
8	A'	1052	1036	62.23
9	A'	845	832	172.19
10	A'	668	658	21.51
11	A'	573	564	5.66
12	A'	343	338	4.21
13	A"	3077	3030	6.49
14	A"	1398	1377	16.34
15	A"	1124	1107	0.01
16	A"	757	745	11.08
17	A"	194	191	2.04
18	A"	153	151	1.24

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.617	0.000
O2	-1.210	0.531	0.000
O3	0.716	1.584	0.000
O4	0.719	-0.600	0.000
C5	-0.135	-1.728	0.000
H6	0.559	-2.581	0.000
H7	-0.772	-1.748	0.900
H8	-0.772	-1.748	-0.900

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2129	1.2036	1.4127	2.3483	3.2459	2.6457	2.6457
O2	1.2129		2.1946	2.2358	2.5017	3.5797	2.4897	2.4897
O3	1.2036	2.1946		2.1840	3.4198	4.1681	3.7592	3.7592
O4	1.4127	2.2358	2.1840		1.4151	1.9877	2.0865	2.0865
C5	2.3483	2.5017	3.4198	1.4151		1.0998	1.1030	1.1030
H6	3.2459	3.5797	4.1681	1.9877	1.0998		1.8099	1.8099
H7	2.6457	2.4897	3.7592	2.0865	1.1030	1.8099		1.8003
H8	2.6457	2.4897	3.7592	2.0865	1.1030	1.8099	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	112.283	O2	N1	O3	130.511
O2	N1	O4	116.557	O3	N1	O4	112.932
O4	C5	H6	103.729	O4	C5	H7	111.313
O4	C5	H8	111.313	H6	C5	H7	110.498
H6	C5	H8	110.498	H7	C5	H8	109.397

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

using model chemistry: LSDA/6-31+G**

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	-0.067
2	O	-0.108
3	O	-0.068
4	O	-0.031
5	C	-0.351
6	H	0.205
7	H	0.210
8	H	0.210

	x	y	z	Total
	-0.468	-3.206	0.000	3.240
CHELPG
AIM
ESP

	x	y	z
x	5.613	0.324	0.000
y	0.324	7.186	0.000
z	0.000	0.000	3.641

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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