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	hartrees
Energy at 0K	-316.649782
Energy at 298.15K	-316.655541
Nuclear repulsion energy	186.529377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3037	2.25
2	A'	3267	2948	8.19
3	A'	1674	1511	12.94
4	A'	1608	1451	0.34
5	A'	1462	1320	428.05
6	A'	1270	1146	51.91
7	A'	1257	1135	201.24
8	A'	1097	990	101.14
9	A'	913	824	23.96
10	A'	688	621	3.26
11	A'	584	527	24.40
12	A'	357	322	6.97
13	A"	3363	3036	9.96
14	A"	1655	1494	10.88
15	A"	1266	1143	1.06
16	A"	759	685	37.87
17	A"	232	209	1.23
18	A"	131	118	5.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.618	0.000
O2	-1.231	0.514	0.000
O3	0.682	1.626	0.000
O4	0.739	-0.578	0.000
C5	-0.113	-1.776	0.000
H6	0.606	-2.576	0.000
H7	-0.725	-1.793	0.884
H8	-0.725	-1.793	-0.884

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2351	1.2168	1.4057	2.3961	3.2510	2.6682	2.6682
O2	1.2351		2.2126	2.2518	2.5474	3.5942	2.5214	2.5214
O3	1.2168	2.2126		2.2042	3.4928	4.2024	3.8010	3.8010
O4	1.4057	2.2518	2.2042		1.4697	2.0027	2.0977	2.0977
C5	2.3961	2.5474	3.4928	1.4697		1.0759	1.0753	1.0753
H6	3.2510	3.5942	4.2024	2.0027	1.0759		1.7792	1.7792
H7	2.6682	2.5214	3.8010	2.0977	1.0753	1.7792		1.7682
H8	2.6682	2.5214	3.8010	2.0977	1.0753	1.7792	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	112.868	O2	N1	O3	128.945
O2	N1	O4	116.861	O3	N1	O4	114.195
O4	C5	H6	102.665	O4	C5	H7	110.059
O4	C5	H8	110.059	H6	C5	H7	111.595
H6	C5	H8	111.595	H7	C5	H8	110.606

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

using model chemistry: HF/3-21G*

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	CHELPG
1	N	0.718	1.067
2	O	-0.389	-0.496
3	O	-0.346	-0.467
4	O	-0.434	-0.445
5	C	-0.296	0.032
6	H	0.253	0.122
7	H	0.247	0.094
8	H	0.247	0.094

	x	y	z	Total
	-0.476	-3.818	0.000	3.848
CHELPG	-0.490	-3.870	0.000	3.901
AIM
ESP

	x	y	z
x	4.188	0.570	0.000
y	0.570	5.110	0.000
z	0.000	0.000	2.024

<r²>	101.642
(<r²>)^1/2	10.082

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

using model chemistry: HF/3-21G*

States and conformations

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