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	hartrees
Energy at 0K	-320.123110
Energy at 298.15K	-320.128859
Nuclear repulsion energy	189.089022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3059	2.71
2	A'	3095	2946	14.66
3	A'	1789	1703	457.96
4	A'	1507	1435	5.64
5	A'	1475	1404	52.95
6	A'	1381	1314	209.38
7	A'	1202	1144	1.24
8	A'	1067	1015	115.75
9	A'	906	862	165.29
10	A'	696	663	12.76
11	A'	599	570	1.91
12	A'	346	330	3.81
13	A"	3193	3039	10.16
14	A"	1483	1412	12.30
15	A"	1177	1120	0.61
16	A"	791	753	14.03
17	A"	208	198	1.23
18	A"	145	138	2.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.612	0.000
O2	-1.207	0.546	0.000
O3	0.711	1.579	0.000
O4	0.707	-0.585	0.000
C5	-0.129	-1.747	0.000
H6	0.587	-2.567	0.000
H7	-0.752	-1.779	0.894
H8	-0.752	-1.779	-0.894

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2085	1.1999	1.3904	2.3627	3.2332	2.6616	2.6616
O2	1.2085		2.1783	2.2227	2.5337	3.5931	2.5326	2.5326
O3	1.1999	2.1783		2.1638	3.4300	4.1477	3.7703	3.7703
O4	1.3904	2.2227	2.1638		1.4309	1.9856	2.0861	2.0861
C5	2.3627	2.5337	3.4300	1.4309		1.0887	1.0904	1.0904
H6	3.2332	3.5931	4.1477	1.9856	1.0887		1.7925	1.7925
H7	2.6616	2.5326	3.7703	2.0861	1.0904	1.7925		1.7890
H8	2.6616	2.5326	3.7703	2.0861	1.0904	1.7925	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.740	O2	N1	O3	129.499
O2	N1	O4	117.401	O3	N1	O4	113.100
O4	C5	H6	103.171	O4	C5	H7	110.941
O4	C5	H8	110.941	H6	C5	H7	110.686
H6	C5	H8	110.686	H7	C5	H8	110.238

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.060
2	O	-0.115
3	O	-0.088
4	O	-0.036
5	C	-0.273
6	H	0.188
7	H	0.192
8	H	0.192

	x	y	z	Total
	-0.417	-3.419	0.000	3.445
CHELPG
AIM
ESP

<r²>	99.597
(<r²>)^1/2	9.980

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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