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	hartrees
Energy at 0K	-318.366129
Energy at 298.15K	-318.371878
Nuclear repulsion energy	186.740391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3077	6.61
2	A'	3282	2955	19.89
3	A'	1644	1480	51.04
4	A'	1604	1444	220.23
5	A'	1595	1436	441.28
6	A'	1362	1226	244.92
7	A'	1297	1168	20.18
8	A'	1118	1006	166.14
9	A'	944	850	24.90
10	A'	701	631	2.94
11	A'	600	540	31.23
12	A'	345	310	7.67
13	A"	3401	3062	20.45
14	A"	1629	1467	15.52
15	A"	1271	1144	1.73
16	A"	789	710	29.32
17	A"	211	190	1.55
18	A"	126	113	5.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.613	0.000
O2	-1.238	0.543	0.000
O3	0.684	1.619	0.000
O4	0.706	-0.563	0.000
C5	-0.085	-1.803	0.000
H6	0.677	-2.561	0.000
H7	-0.693	-1.848	0.887
H8	-0.693	-1.848	-0.887

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2395	1.2169	1.3717	2.4173	3.2455	2.7062	2.7062
O2	1.2395		2.2026	2.2361	2.6136	3.6469	2.6077	2.6077
O3	1.2169	2.2026		2.1826	3.5076	4.1806	3.8349	3.8349
O4	1.3717	2.2361	2.1826		1.4705	1.9983	2.0963	2.0963
C5	2.4173	2.6136	3.5076	1.4705		1.0748	1.0763	1.0763
H6	3.2455	3.6469	4.1806	1.9983	1.0748		1.7808	1.7808
H7	2.7062	2.6077	3.8349	2.0963	1.0763	1.7808		1.7739
H8	2.7062	2.6077	3.8349	2.0963	1.0763	1.7808	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	116.493	O2	N1	O3	127.444
O2	N1	O4	117.731	O3	N1	O4	114.825
O4	C5	H6	102.337	O4	C5	H7	109.829
O4	C5	H8	109.829	H6	C5	H7	111.761
H6	C5	H8	111.761	H7	C5	H8	110.991

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

using model chemistry: HF/SDD

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	0.498
2	O	-0.320
3	O	-0.253
4	O	-0.326
5	C	-0.293
6	H	0.226
7	H	0.235
8	H	0.235

	x	y	z	Total
	-0.309	-4.541	0.000	4.552
CHELPG
AIM
ESP

	x	y	z
x	4.853	0.712	0.000
y	0.712	5.452	0.000
z	0.000	0.000	2.369

<r²>	102.763
(<r²>)^1/2	10.137

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

using model chemistry: HF/SDD

States and conformations

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