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	hartrees
Energy at 0K	-320.081371
Energy at 298.15K	-320.087110
Nuclear repulsion energy	189.544437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3058	4.82
2	A'	3107	2950	13.17
3	A'	1824	1732	383.41
4	A'	1526	1449	4.62
5	A'	1487	1412	55.34
6	A'	1393	1323	190.68
7	A'	1204	1143	1.61
8	A'	1080	1026	110.62
9	A'	914	868	158.72
10	A'	697	662	10.09
11	A'	601	571	1.22
12	A'	346	328	3.92
13	A"	3200	3038	13.14
14	A"	1500	1424	9.31
15	A"	1184	1124	0.76
16	A"	794	754	18.72
17	A"	198	188	1.11
18	A"	152	144	1.74

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.610	0.000
O2	-1.204	0.536	0.000
O3	0.708	1.577	0.000
O4	0.712	-0.584	0.000
C5	-0.131	-1.735	0.000
H6	0.575	-2.563	0.000
H7	-0.756	-1.762	0.893
H8	-0.756	-1.762	-0.893

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2064	1.1980	1.3906	2.3487	3.2251	2.6450	2.6450
O2	1.2064		2.1770	2.2193	2.5114	3.5732	2.5055	2.5055
O3	1.1980	2.1770		2.1612	3.4161	4.1421	3.7532	3.7532
O4	1.3906	2.2193	2.1612		1.4260	1.9835	2.0826	2.0826
C5	2.3487	2.5114	3.4161	1.4260		1.0882	1.0900	1.0900
H6	3.2251	3.5732	4.1421	1.9835	1.0882		1.7913	1.7913
H7	2.6450	2.5055	3.7532	2.0826	1.0900	1.7913		1.7852
H8	2.6450	2.5055	3.7532	2.0826	1.0900	1.7913	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	112.994	O2	N1	O3	129.755
O2	N1	O4	117.245	O3	N1	O4	113.000
O4	C5	H6	103.357	O4	C5	H7	111.038
O4	C5	H8	111.038	H6	C5	H7	110.654
H6	C5	H8	110.654	H7	C5	H8	109.954

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

using model chemistry: B1B95/6-31G*

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	0.764
2	O	-0.379
3	O	-0.361
4	O	-0.364
5	C	-0.266
6	H	0.205
7	H	0.200
8	H	0.200

	x	y	z	Total
	-0.378	-3.142	0.000	3.164
CHELPG
AIM
ESP

	x	y	z
x	4.563	0.369	0.000
y	0.369	5.771	0.000
z	0.000	0.000	2.778

<r²>	98.578
(<r²>)^1/2	9.929

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

using model chemistry: B1B95/6-31G*

States and conformations

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