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	hartrees
Energy at 0K	-320.154690
Energy at 298.15K	-320.160423
Nuclear repulsion energy	188.915988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3059	7.09
2	A'	3066	2951	16.23
3	A'	1783	1716	415.16
4	A'	1515	1458	6.05
5	A'	1475	1420	36.52
6	A'	1361	1310	214.17
7	A'	1203	1158	1.18
8	A'	1051	1012	90.00
9	A'	890	857	185.00
10	A'	682	657	26.35
11	A'	589	567	3.88
12	A'	345	332	2.89
13	A"	3153	3036	19.69
14	A"	1488	1432	10.83
15	A"	1182	1138	0.36
16	A"	787	758	17.02
17	A"	211	203	1.44
18	A"	146	141	2.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.621	0.000
O2	-1.202	0.559	0.000
O3	0.720	1.572	0.000
O4	0.708	-0.598	0.000
C5	-0.140	-1.748	0.000
H6	0.563	-2.579	0.000
H7	-0.765	-1.776	0.894
H8	-0.765	-1.776	-0.894

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2032	1.1932	1.4095	2.3727	3.2489	2.6701	2.6701
O2	1.2032		2.1723	2.2326	2.5394	3.6004	2.5384	2.5384
O3	1.1932	2.1723		2.1706	3.4297	4.1542	3.7704	3.7704
O4	1.4095	2.2326	2.1706		1.4283	1.9859	2.0867	2.0867
C5	2.3727	2.5394	3.4297	1.4283		1.0889	1.0907	1.0907
H6	3.2489	3.6004	4.1542	1.9859	1.0889		1.7908	1.7908
H7	2.6701	2.5384	3.7704	2.0867	1.0907	1.7908		1.7875
H8	2.6701	2.5384	3.7704	2.0867	1.0907	1.7908	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.456	O2	N1	O3	130.051
O2	N1	O4	117.197	O3	N1	O4	112.752
O4	C5	H6	103.345	O4	C5	H7	111.156
O4	C5	H8	111.156	H6	C5	H7	110.489
H6	C5	H8	110.489	H7	C5	H8	110.047

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

using model chemistry: B3PW91/6-311G*

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	0.466
2	O	-0.256
3	O	-0.242
4	O	-0.248
5	C	-0.461
6	H	0.246
7	H	0.247
8	H	0.247

	x	y	z	Total
	-0.457	-3.077	0.000	3.111
CHELPG
AIM
ESP

<r²>	99.608
(<r²>)^1/2	9.980

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

using model chemistry: B3PW91/6-311G*

States and conformations

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