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	hartrees
Energy at 0K	-320.098189
Energy at 298.15K	-320.103934
Nuclear repulsion energy	189.233933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3052	4.72
2	A'	3061	2943	14.31
3	A'	1791	1722	370.77
4	A'	1494	1436	3.54
5	A'	1462	1405	48.25
6	A'	1365	1313	179.03
7	A'	1193	1147	1.24
8	A'	1057	1016	94.81
9	A'	897	862	158.99
10	A'	688	661	14.83
11	A'	596	573	1.24
12	A'	347	334	3.23
13	A"	3154	3032	12.58
14	A"	1467	1410	9.12
15	A"	1171	1126	0.61
16	A"	800	769	14.22
17	A"	202	194	0.85
18	A"	151	145	1.48

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.615	0.000
O2	-1.202	0.548	0.000
O3	0.716	1.573	0.000
O4	0.710	-0.592	0.000
C5	-0.137	-1.739	0.000
H6	0.564	-2.575	0.000
H7	-0.765	-1.768	0.894
H8	-0.765	-1.768	-0.894

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2043	1.1960	1.4003	2.3585	3.2399	2.6576	2.6576
O2	1.2043		2.1754	2.2260	2.5229	3.5878	2.5203	2.5203
O3	1.1960	2.1754		2.1648	3.4205	4.1510	3.7622	3.7622
O4	1.4003	2.2260	2.1648		1.4264	1.9888	2.0874	2.0874
C5	2.3585	2.5229	3.4205	1.4264		1.0911	1.0925	1.0925
H6	3.2399	3.5878	4.1510	1.9888	1.0911		1.7935	1.7935
H7	2.6576	2.5203	3.7622	2.0874	1.0925	1.7935		1.7874
H8	2.6576	2.5203	3.7622	2.0874	1.0925	1.7935	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.098	O2	N1	O3	130.003
O2	N1	O4	117.250	O3	N1	O4	112.747
O4	C5	H6	103.567	O4	C5	H7	111.242
O4	C5	H8	111.242	H6	C5	H7	110.441
H6	C5	H8	110.441	H7	C5	H8	109.779

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.849
2	O	-0.392
3	O	-0.385
4	O	-0.311
5	C	-0.286
6	H	0.177
7	H	0.173
8	H	0.173

	x	y	z	Total
	-0.356	-2.972	0.000	2.993
CHELPG
AIM
ESP

	x	y	z
x	4.800	0.326	0.000
y	0.326	6.228	0.000
z	0.000	0.000	3.220

<r²>	98.849
(<r²>)^1/2	9.942

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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