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	hartrees
Energy at 0K	-319.899285
Energy at 298.15K	-319.904971
HF Energy	-319.608056
Nuclear repulsion energy	187.243856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3060	5.25
2	A'	3113	2955	14.13
3	A'	1747	1658	295.57
4	A'	1545	1466	9.25
5	A'	1497	1421	10.10
6	A'	1322	1255	212.14
7	A'	1210	1149	3.17
8	A'	1045	992	103.67
9	A'	861	818	164.07
10	A'	666	632	18.87
11	A'	574	544	1.87
12	A'	347	329	3.11
13	A"	3206	3043	15.09
14	A"	1523	1446	7.61
15	A"	1191	1130	0.86
16	A"	756	718	15.92
17	A"	214	203	1.08
18	A"	146	138	2.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.620	0.000
O2	-1.219	0.553	0.000
O3	0.727	1.590	0.000
O4	0.720	-0.602	0.000
C5	-0.142	-1.755	0.000
H6	0.561	-2.586	0.000
H7	-0.766	-1.776	0.894
H8	-0.766	-1.776	-0.894

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2206	1.2121	1.4177	2.3787	3.2542	2.6690	2.6690
O2	1.2206		2.2048	2.2563	2.5464	3.6083	2.5350	2.5350
O3	1.2121	2.2048		2.1912	3.4553	4.1785	3.7885	3.7885
O4	1.4177	2.2563	2.1912		1.4395	1.9904	2.0938	2.0938
C5	2.3787	2.5464	3.4553	1.4395		1.0887	1.0901	1.0901
H6	3.2542	3.6083	4.1785	1.9904	1.0887		1.7934	1.7934
H7	2.6690	2.5350	3.7885	2.0938	1.0901	1.7934		1.7874
H8	2.6690	2.5350	3.7885	2.0938	1.0901	1.7934	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	112.714	O2	N1	O3	130.000
O2	N1	O4	117.371	O3	N1	O4	112.629
O4	C5	H6	102.979	O4	C5	H7	110.979
O4	C5	H8	110.979	H6	C5	H7	110.794
H6	C5	H8	110.794	H7	C5	H8	110.140

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

using model chemistry: B2PLYP/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	0.805
2	O	-0.401
3	O	-0.374
4	O	-0.405
5	C	-0.211
6	H	0.198
7	H	0.194
8	H	0.194

	x	y	z
x	4.692	0.366	0.000
y	0.366	5.948	0.000
z	0.000	0.000	2.771

<r²>	100.747
(<r²>)^1/2	10.037

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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