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	hartrees
Energy at 0K	-319.898218
Energy at 298.15K	-319.903966
HF Energy	-319.898218
Nuclear repulsion energy	189.089974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3063	2.79
2	A'	3087	2948	14.59
3	A'	1793	1712	459.30
4	A'	1501	1434	5.10
5	A'	1470	1403	59.01
6	A'	1380	1318	203.16
7	A'	1198	1144	1.20
8	A'	1065	1017	113.23
9	A'	903	862	168.79
10	A'	696	664	13.55
11	A'	599	572	1.89
12	A'	348	332	3.78
13	A"	3184	3040	10.33
14	A"	1477	1410	12.27
15	A"	1173	1120	0.59
16	A"	792	756	13.94
17	A"	208	199	1.22
18	A"	145	138	2.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.613	0.000
O2	-1.207	0.545	0.000
O3	0.711	1.579	0.000
O4	0.707	-0.585	0.000
C5	-0.129	-1.746	0.000
H6	0.586	-2.568	0.000
H7	-0.753	-1.777	0.895
H8	-0.753	-1.777	-0.895

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2084	1.1997	1.3910	2.3619	3.2344	2.6611	2.6611
O2	1.2084		2.1785	2.2226	2.5316	3.5926	2.5301	2.5301
O3	1.1997	2.1785		2.1640	3.4292	4.1490	3.7697	3.7697
O4	1.3910	2.2226	2.1640		1.4306	1.9868	2.0872	2.0872
C5	2.3619	2.5316	3.4292	1.4306		1.0900	1.0918	1.0918
H6	3.2344	3.5926	4.1490	1.9868	1.0900		1.7947	1.7947
H7	2.6611	2.5301	3.7697	2.0872	1.0918	1.7947		1.7906
H8	2.6611	2.5301	3.7697	2.0872	1.0918	1.7947	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.660	O2	N1	O3	129.555
O2	N1	O4	117.360	O3	N1	O4	113.085
O4	C5	H6	103.208	O4	C5	H7	110.960
O4	C5	H8	110.960	H6	C5	H7	110.683
H6	C5	H8	110.683	H7	C5	H8	110.176

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.023
2	O	-0.129
3	O	-0.099
4	O	-0.050
5	C	-0.264
6	H	0.186
7	H	0.190
8	H	0.190

	x	y	z	Total
	-0.415	-3.396	0.000	3.422
CHELPG
AIM
ESP

	x	y	z
x	5.418	0.373	0.000
y	0.373	6.623	0.000
z	0.000	0.000	3.467

<r²>	99.615
(<r²>)^1/2	9.981

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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