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	hartrees
Energy at 0K	-320.278638
Energy at 298.15K	-320.284314
Nuclear repulsion energy	187.876548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3057	8.18
2	A'	3060	2957	16.64
3	A'	1740	1681	401.59
4	A'	1518	1467	7.49
5	A'	1475	1425	21.82
6	A'	1333	1288	218.33
7	A'	1200	1160	1.67
8	A'	1025	990	83.30
9	A'	872	842	182.07
10	A'	664	642	31.33
11	A'	572	553	5.79
12	A'	340	329	2.58
13	A"	3142	3036	21.80
14	A"	1490	1440	10.05
15	A"	1180	1140	0.57
16	A"	770	744	17.03
17	A"	204	197	1.49
18	A"	142	137	2.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.627	0.000
O2	-1.206	0.569	0.000
O3	0.727	1.579	0.000
O4	0.711	-0.606	0.000
C5	-0.145	-1.760	0.000
H6	0.558	-2.592	0.000
H7	-0.769	-1.786	0.893
H8	-0.769	-1.786	-0.893

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2077	1.1972	1.4237	2.3919	3.2668	2.6855	2.6855
O2	1.2077		2.1807	2.2488	2.5598	3.6197	2.5564	2.5564
O3	1.1972	2.1807		2.1851	3.4508	4.1737	3.7887	3.7887
O4	1.4237	2.2488	2.1851		1.4366	1.9912	2.0925	2.0925
C5	2.3919	2.5598	3.4508	1.4366		1.0885	1.0900	1.0900
H6	3.2668	3.6197	4.1737	1.9912	1.0885		1.7909	1.7909
H7	2.6855	2.5564	3.7887	2.0925	1.0900	1.7909		1.7868
H8	2.6855	2.5564	3.7887	2.0925	1.0900	1.7909	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.483	O2	N1	O3	130.127
O2	N1	O4	117.196	O3	N1	O4	112.677
O4	C5	H6	103.234	O4	C5	H7	111.085
O4	C5	H8	111.085	H6	C5	H7	110.585
H6	C5	H8	110.585	H7	C5	H8	110.102

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

using model chemistry: B3LYP/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	ESP
1	N	0.447	0.916
2	O	-0.247	-0.412
3	O	-0.230	-0.408
4	O	-0.250	-0.341
5	C	-0.423	-0.095
6	H	0.235	0.137
7	H	0.234	0.101
8	H	0.234	0.101

	x	y	z	Total
	-0.476	-3.039	0.000	3.076
CHELPG
AIM
ESP	-0.514	-3.105	0.000	3.148

	x	y	z
x	4.784	0.413	0.000
y	0.413	6.096	0.000
z	0.000	0.000	2.813

<r²>	100.705
(<r²>)^1/2	10.035

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

using model chemistry: B3LYP/6-311G*

States and conformations

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