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	hartrees
Energy at 0K	-320.106250
Energy at 298.15K	-320.112019
Nuclear repulsion energy	189.281554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3054	4.72
2	A'	3106	2946	13.63
3	A'	1821	1727	382.45
4	A'	1530	1451	5.54
5	A'	1495	1418	46.67
6	A'	1393	1321	202.38
7	A'	1211	1149	1.69
8	A'	1080	1024	111.33
9	A'	915	868	157.28
10	A'	699	663	10.42
11	A'	603	572	1.26
12	A'	352	334	3.72
13	A"	3199	3034	13.08
14	A"	1508	1430	9.56
15	A"	1188	1127	0.56
16	A"	795	754	18.65
17	A"	213	202	1.08
18	A"	151	143	1.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.612	0.000
O2	-1.205	0.544	0.000
O3	0.713	1.576	0.000
O4	0.709	-0.586	0.000
C5	-0.132	-1.740	0.000
H6	0.577	-2.567	0.000
H7	-0.757	-1.770	0.894
H8	-0.757	-1.770	-0.894

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2074	1.1990	1.3919	2.3552	3.2305	2.6544	2.6544
O2	1.2074		2.1784	2.2229	2.5234	3.5852	2.5209	2.5209
O3	1.1990	2.1784		2.1620	3.4215	4.1448	3.7624	3.7624
O4	1.3919	2.2229	2.1620		1.4274	1.9850	2.0855	2.0855
C5	2.3552	2.5234	3.4215	1.4274		1.0893	1.0910	1.0910
H6	3.2305	3.5852	4.1448	1.9850	1.0893		1.7924	1.7924
H7	2.6544	2.5209	3.7624	2.0855	1.0910	1.7924		1.7873
H8	2.6544	2.5209	3.7624	2.0855	1.0910	1.7924	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.309	O2	N1	O3	129.706
O2	N1	O4	117.388	O3	N1	O4	112.906
O4	C5	H6	103.315	O4	C5	H7	111.101
O4	C5	H8	111.101	H6	C5	H7	110.592
H6	C5	H8	110.592	H7	C5	H8	109.988

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

using model chemistry: mPW1PW91/6-31G*

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	0.772
2	O	-0.383
3	O	-0.364
4	O	-0.364
5	C	-0.291
6	H	0.213
7	H	0.208
8	H	0.208

	x	y	z	Total
	-0.386	-3.165	0.000	3.189
CHELPG
AIM
ESP

<r²>	98.903
(<r²>)^1/2	9.945

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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