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	hartrees
Energy at 0K	-320.195403
Energy at 298.15K	-320.201137
Nuclear repulsion energy	189.175156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3040	4.50
2	A'	3057	2939	14.56
3	A'	1762	1694	429.01
4	A'	1494	1437	6.13
5	A'	1459	1403	36.09
6	A'	1351	1299	204.64
7	A'	1192	1147	1.09
8	A'	1046	1005	91.67
9	A'	886	852	183.39
10	A'	681	655	24.46
11	A'	587	565	3.58
12	A'	342	329	2.98
13	A"	3142	3021	13.58
14	A"	1469	1412	10.27
15	A"	1170	1125	0.53
16	A"	796	765	14.98
17	A"	203	195	0.89
18	A"	147	142	1.71

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.619	0.000
O2	-1.200	0.556	0.000
O3	0.718	1.572	0.000
O4	0.708	-0.595	0.000
C5	-0.140	-1.745	0.000
H6	0.560	-2.578	0.000
H7	-0.764	-1.774	0.892
H8	-0.764	-1.774	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2015	1.1928	1.4057	2.3680	3.2455	2.6656	2.6656
O2	1.2015		2.1699	2.2283	2.5337	3.5945	2.5328	2.5328
O3	1.1928	2.1699		2.1671	3.4255	4.1523	3.7661	3.7661
O4	1.4057	2.2283	2.1671		1.4279	1.9877	2.0857	2.0857
C5	2.3680	2.5337	3.4255	1.4279		1.0879	1.0893	1.0893
H6	3.2455	3.5945	4.1523	1.9877	1.0879		1.7877	1.7877
H7	2.6656	2.5328	3.7661	2.0857	1.0893	1.7877		1.7840
H8	2.6656	2.5328	3.7661	2.0857	1.0893	1.7877	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.376	O2	N1	O3	129.993
O2	N1	O4	117.236	O3	N1	O4	112.771
O4	C5	H6	103.564	O4	C5	H7	111.198
O4	C5	H8	111.198	H6	C5	H7	110.391
H6	C5	H8	110.391	H7	C5	H8	109.953

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

using model chemistry: B3PW91/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	0.472
2	O	-0.265
3	O	-0.237
4	O	-0.196
5	C	-0.073
6	H	0.106
7	H	0.096
8	H	0.096

<r²>	99.340
(<r²>)^1/2	9.967

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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