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	hartrees
Energy at 0K	-320.205327
Energy at 298.15K	-320.211043
Nuclear repulsion energy	190.239147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3050	4.71
2	A'	3080	2948	13.90
3	A'	1784	1707	449.75
4	A'	1502	1438	4.33
5	A'	1462	1399	54.00
6	A'	1370	1311	191.05
7	A'	1194	1143	1.15
8	A'	1065	1020	104.37
9	A'	907	868	177.41
10	A'	695	665	16.86
11	A'	600	574	1.67
12	A'	340	325	3.56
13	A"	3167	3031	13.11
14	A"	1470	1407	10.30
15	A"	1175	1125	0.75
16	A"	809	774	15.88
17	A"	177	170	1.39
18	A"	145	138	1.04

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.612	0.000
O2	-1.196	0.538	0.000
O3	0.704	1.570	0.000
O4	0.709	-0.585	0.000
C5	-0.133	-1.732	0.000
H6	0.565	-2.562	0.000
H7	-0.756	-1.759	0.889
H8	-0.756	-1.759	-0.889

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.1979	1.1890	1.3913	2.3483	3.2240	2.6423	2.6423
O2	1.1979		2.1621	2.2114	2.5069	3.5653	2.5018	2.5018
O3	1.1890	2.1621		2.1547	3.4069	4.1343	3.7420	3.7420
O4	1.3913	2.2114	2.1547		1.4238	1.9825	2.0776	2.0776
C5	2.3483	2.5069	3.4069	1.4238		1.0843	1.0858	1.0858
H6	3.2240	3.5653	4.1343	1.9825	1.0843		1.7836	1.7836
H7	2.6423	2.5018	3.7420	2.0776	1.0858	1.7836		1.7778
H8	2.6423	2.5018	3.7420	2.0776	1.0858	1.7836	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.053	O2	N1	O3	129.865
O2	N1	O4	117.128	O3	N1	O4	113.007
O4	C5	H6	103.627	O4	C5	H7	111.039
O4	C5	H8	111.039	H6	C5	H7	110.549
H6	C5	H8	110.549	H7	C5	H8	109.903

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

using model chemistry: B1B95/cc-pVTZ

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	0.458
2	O	-0.261
3	O	-0.232
4	O	-0.181
5	C	-0.151
6	H	0.127
7	H	0.120
8	H	0.120

	x	y	z	Total
	-0.355	-3.088	0.000	3.108
CHELPG
AIM
ESP

	x	y	z
x	5.072	0.424	0.000
y	0.424	6.415	0.000
z	0.000	0.000	3.284

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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