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	hartrees
Energy at 0K	-320.074023
Energy at 298.15K	-320.079743
Nuclear repulsion energy	188.538253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3057	4.74
2	A'	3074	2947	14.42
3	A'	1799	1725	364.71
4	A'	1506	1443	4.72
5	A'	1470	1409	46.54
6	A'	1371	1314	196.28
7	A'	1193	1143	1.19
8	A'	1057	1013	97.86
9	A'	893	855	165.62
10	A'	684	655	15.12
11	A'	589	565	1.32
12	A'	346	331	3.47
13	A"	3169	3037	13.77
14	A"	1481	1419	9.40
15	A"	1172	1123	0.44
16	A"	782	749	17.59
17	A"	202	194	1.24
18	A"	149	142	1.76

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.616	0.000
O2	-1.209	0.550	0.000
O3	0.719	1.579	0.000
O4	0.712	-0.594	0.000
C5	-0.137	-1.746	0.000
H6	0.568	-2.578	0.000
H7	-0.763	-1.775	0.894
H8	-0.763	-1.775	-0.894

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2105	1.2021	1.4036	2.3661	3.2445	2.6648	2.6648
O2	1.2105		2.1855	2.2352	2.5342	3.5979	2.5310	2.5310
O3	1.2021	2.1855		2.1729	3.4336	4.1601	3.7751	3.7751
O4	1.4036	2.2352	2.1729		1.4309	1.9897	2.0908	2.0908
C5	2.3661	2.5342	3.4336	1.4309		1.0905	1.0922	1.0922
H6	3.2445	3.5979	4.1601	1.9897	1.0905		1.7936	1.7936
H7	2.6648	2.5310	3.7751	2.0908	1.0922	1.7936		1.7879
H8	2.6648	2.5310	3.7751	2.0908	1.0922	1.7936	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.179	O2	N1	O3	129.878
O2	N1	O4	117.345	O3	N1	O4	112.777
O4	C5	H6	103.381	O4	C5	H7	111.215
O4	C5	H8	111.215	H6	C5	H7	110.513
H6	C5	H8	110.513	H7	C5	H8	109.862

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

using model chemistry: B3PW91/6-31G**

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	0.758
2	O	-0.376
3	O	-0.357
4	O	-0.369
5	C	-0.156
6	H	0.168
7	H	0.166
8	H	0.166

	x	y	z	Total
	-0.415	-3.113	0.000	3.141
CHELPG
AIM
ESP

<r²>	99.552
(<r²>)^1/2	9.978

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

using model chemistry: B3PW91/6-31G**

States and conformations

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