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	hartrees
Energy at 0K	-320.023788
Energy at 298.15K	-320.029320
HF Energy	-320.023788
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3057	8.97
2	A'	3010	2951	20.53
3	A'	1736	1702	310.04
4	A'	1495	1466	8.04
5	A'	1448	1420	13.22
6	A'	1307	1282	207.25
7	A'	1167	1144	0.77
8	A'	989	970	57.96
9	A'	813	798	162.34
10	A'	622	610	34.99
11	A'	519	509	22.66
12	A'	329	322	1.81
13	A"	3096	3035	24.16
14	A"	1471	1442	6.86
15	A"	1152	1129	0.37
16	A"	732	717	13.93
17	A"	201	197	1.64
18	A"	142	139	1.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.638	0.000
O2	-1.216	0.585	0.000
O3	0.748	1.587	0.000
O4	0.723	-0.631	0.000
C5	-0.163	-1.767	0.000
H6	0.525	-2.620	0.000
H7	-0.792	-1.782	0.899
H8	-0.792	-1.782	-0.899

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2173	1.2085	1.4604	2.4108	3.3003	2.7006	2.7006
O2	1.2173		2.2052	2.2885	2.5771	3.6476	2.5671	2.5671
O3	1.2085	2.2052		2.2185	3.4759	4.2133	3.8123	3.8123
O4	1.4604	2.2885	2.2185		1.4404	1.9988	2.1043	2.1043
C5	2.4108	2.5771	3.4759	1.4404		1.0961	1.0976	1.0976
H6	3.3003	3.6476	4.2133	1.9988	1.0961		1.8021	1.8021
H7	2.7006	2.5671	3.8123	2.1043	1.0976	1.8021		1.7981
H8	2.7006	2.5671	3.8123	2.1043	1.0976	1.8021	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	116.353	O2	N1	O3	129.649
O2	N1	O4	118.305	O3	N1	O4	112.046
O4	C5	H6	104.770	O4	C5	H7	110.749
O4	C5	H8	110.749	H6	C5	H7	110.304
H6	C5	H8	110.304	H7	C5	H8	109.871

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

using model chemistry: B97D3/6-31G*

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	0.704
2	O	-0.344
3	O	-0.329
4	O	-0.349
5	C	-0.236
6	H	0.189
7	H	0.183
8	H	0.183

	x	y	z	Total
	-0.533	-2.772	0.000	2.822
CHELPG
AIM
ESP

	x	y	z
x	4.766	0.325	0.000
y	0.325	6.382	0.000
z	0.000	0.000	2.850

<r²>	101.965
(<r²>)^1/2	10.098

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

using model chemistry: B97D3/6-31G*

States and conformations

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