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	hartrees
Energy at 0K	-320.133608
Energy at 298.15K	-320.139382
Nuclear repulsion energy	189.455252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3073	3.09
2	A'	3080	2951	13.96
3	A'	1825	1749	401.26
4	A'	1481	1419	0.10
5	A'	1455	1394	94.24
6	A'	1381	1323	161.94
7	A'	1189	1140	1.24
8	A'	1071	1027	100.23
9	A'	906	868	178.54
10	A'	695	666	16.85
11	A'	601	576	1.61
12	A'	352	337	3.04
13	A"	3180	3047	12.00
14	A"	1450	1389	10.29
15	A"	1161	1113	0.57
16	A"	800	766	18.96
17	A"	208	200	0.94
18	A"	150	144	1.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.615	0.000
O2	-1.201	0.547	0.000
O3	0.714	1.571	0.000
O4	0.708	-0.589	0.000
C5	-0.135	-1.738	0.000
H6	0.573	-2.574	0.000
H7	-0.766	-1.769	0.898
H8	-0.766	-1.769	-0.898

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2025	1.1933	1.3967	2.3572	3.2401	2.6605	2.6605
O2	1.2025		2.1715	2.2209	2.5215	3.5897	2.5222	2.5222
O3	1.1933	2.1715		2.1600	3.4166	4.1474	3.7623	3.7623
O4	1.3967	2.2209	2.1600		1.4253	1.9895	2.0907	2.0907
C5	2.3572	2.5215	3.4166	1.4253		1.0953	1.0977	1.0977
H6	3.2401	3.5897	4.1474	1.9895	1.0953		1.8016	1.8016
H7	2.6605	2.5222	3.7623	2.0907	1.0977	1.8016		1.7962
H8	2.6605	2.5222	3.7623	2.0907	1.0977	1.8016	1.7962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.294	O2	N1	O3	130.012
O2	N1	O4	117.203	O3	N1	O4	112.785
O4	C5	H6	103.467	O4	C5	H7	111.257
O4	C5	H8	111.257	H6	C5	H7	110.466
H6	C5	H8	110.466	H7	C5	H8	109.794

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

using model chemistry: mPW1PW91/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	0.420
2	O	-0.239
3	O	-0.221
4	O	-0.242
5	C	0.066
6	H	0.075
7	H	0.071
8	H	0.071

	x	y	z	Total
	-0.382	-3.014	0.000	3.038
CHELPG
AIM
ESP

<r²>	98.825
(<r²>)^1/2	9.941

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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