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	hartrees
Energy at 0K	-319.902541
Energy at 298.15K	-319.908097
Nuclear repulsion energy	186.489294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3058	4.73
2	A'	2979	2948	15.68
3	A'	1730	1713	304.11
4	A'	1448	1433	5.77
5	A'	1405	1390	32.00
6	A'	1298	1285	172.12
7	A'	1144	1132	0.83
8	A'	999	989	52.70
9	A'	818	809	155.28
10	A'	632	625	28.51
11	A'	538	533	12.63
12	A'	328	325	2.02
13	A"	3064	3033	15.17
14	A"	1416	1401	8.20
15	A"	1130	1118	0.34
16	A"	744	736	10.50
17	A"	186	184	1.40
18	A"	148	146	0.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.634	0.000
O2	-1.214	0.568	0.000
O3	0.743	1.586	0.000
O4	0.725	-0.625	0.000
C5	-0.159	-1.753	0.000
H6	0.523	-2.615	0.000
H7	-0.795	-1.768	0.900
H8	-0.795	-1.768	-0.900

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2161	1.2077	1.4519	2.3917	3.2908	2.6851	2.6851
O2	1.2161		2.2061	2.2762	2.5490	3.6261	2.5381	2.5381
O3	1.2077	2.2061		2.2106	3.4584	4.2071	3.7978	3.7978
O4	1.4519	2.2762	2.2106		1.4332	2.0010	2.1037	2.1037
C5	2.3917	2.5490	3.4584	1.4332		1.0997	1.1014	1.1014
H6	3.2908	3.6261	4.2071	2.0010	1.0997		1.8062	1.8062
H7	2.6851	2.5381	3.7978	2.1037	1.1014	1.8062		1.7991
H8	2.6851	2.5381	3.7978	2.1037	1.1014	1.8062	1.7991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	111.982	O2	N1	O3	131.058
O2	N1	O4	116.828	O3	N1	O4	112.114
O4	C5	H6	103.588	O4	C5	H7	111.522
O4	C5	H8	111.522	H6	C5	H7	110.287
H6	C5	H8	110.287	H7	C5	H8	109.518

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

using model chemistry: PBEPBE/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	0.720
2	O	-0.334
3	O	-0.330
4	O	-0.257
5	C	-0.273
6	H	0.161
7	H	0.157
8	H	0.157

	x	y	z	Total
	-0.434	-2.628	0.000	2.664
CHELPG
AIM
ESP

	x	y	z
x	4.954	0.308	0.000
y	0.308	6.737	0.000
z	0.000	0.000	3.295

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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