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	hartrees
Energy at 0K	-320.117766
Energy at 298.15K	-320.123449
Nuclear repulsion energy	189.335931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3072	3.42
2	A'	3071	2952	14.10
3	A'	1816	1746	391.03
4	A'	1472	1415	0.05
5	A'	1438	1382	105.68
6	A'	1368	1315	142.41
7	A'	1173	1128	1.84
8	A'	1061	1020	91.11
9	A'	892	857	182.58
10	A'	685	658	19.51
11	A'	592	569	2.20
12	A'	336	323	3.06
13	A"	3170	3047	13.03
14	A"	1431	1375	9.89
15	A"	1151	1106	0.72
16	A"	792	761	18.40
17	A"	178	171	1.63
18	A"	147	141	1.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.616	0.000
O2	-1.201	0.542	0.000
O3	0.713	1.574	0.000
O4	0.713	-0.592	0.000
C5	-0.137	-1.735	0.000
H6	0.565	-2.575	0.000
H7	-0.769	-1.761	0.897
H8	-0.769	-1.761	-0.897

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2033	1.1939	1.4024	2.3553	3.2411	2.6545	2.6545
O2	1.2033		2.1742	2.2244	2.5134	3.5829	2.5093	2.5093
O3	1.1939	2.1742		2.1655	3.4165	4.1518	3.7577	3.7577
O4	1.4024	2.2244	2.1655		1.4249	1.9892	2.0897	2.0897
C5	2.3553	2.5134	3.4165	1.4249		1.0950	1.0974	1.0974
H6	3.2411	3.5829	4.1518	1.9892	1.0950		1.8018	1.8018
H7	2.6545	2.5093	3.7577	2.0897	1.0974	1.8018		1.7948
H8	2.6545	2.5093	3.7577	2.0897	1.0974	1.8018	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	112.828	O2	N1	O3	130.192
O2	N1	O4	117.018	O3	N1	O4	112.790
O4	C5	H6	103.488	O4	C5	H7	111.220
O4	C5	H8	111.220	H6	C5	H7	110.536
H6	C5	H8	110.536	H7	C5	H8	109.715

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

using model chemistry: B1B95/cc-pVDZ

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	0.399
2	O	-0.229
3	O	-0.211
4	O	-0.236
5	C	0.089
6	H	0.065
7	H	0.061
8	H	0.061

	x	y	z	Total
	-0.388	-2.945	0.000	2.970
CHELPG
AIM
ESP

	x	y	z
x	4.570	0.430	0.000
y	0.430	5.904	0.000
z	0.000	0.000	2.707

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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