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	hartrees
Energy at 0K	-320.319130
Energy at 298.15K	-320.324813
HF Energy	-320.319130
Nuclear repulsion energy	188.188397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3044	5.27
2	A'	3052	2950	15.00
3	A'	1721	1664	418.66
4	A'	1501	1451	7.87
5	A'	1463	1414	19.77
6	A'	1326	1281	210.84
7	A'	1193	1153	1.59
8	A'	1020	986	84.21
9	A'	868	839	182.24
10	A'	663	641	30.69
11	A'	572	553	5.90
12	A'	339	327	2.67
13	A"	3131	3027	15.27
14	A"	1475	1426	9.53
15	A"	1171	1132	0.73
16	A"	781	755	14.97
17	A"	200	193	0.94
18	A"	142	137	1.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.626	0.000
O2	-1.204	0.568	0.000
O3	0.725	1.577	0.000
O4	0.710	-0.604	0.000
C5	-0.145	-1.758	0.000
H6	0.555	-2.590	0.000
H7	-0.768	-1.784	0.891
H8	-0.768	-1.784	-0.891

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2052	1.1961	1.4196	2.3879	3.2627	2.6818	2.6818
O2	1.2052		2.1769	2.2439	2.5559	3.6146	2.5533	2.5533
O3	1.1961	2.1769		2.1807	3.4462	4.1697	3.7843	3.7843
O4	1.4196	2.2439	2.1807		1.4357	1.9917	2.0906	2.0906
C5	2.3879	2.5559	3.4462	1.4357		1.0868	1.0880	1.0880
H6	3.2627	3.6146	4.1697	1.9917	1.0868		1.7869	1.7869
H7	2.6818	2.5533	3.7843	2.0906	1.0880	1.7869		1.7828
H8	2.6818	2.5533	3.7843	2.0906	1.0880	1.7869	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.500	O2	N1	O3	130.063
O2	N1	O4	117.262	O3	N1	O4	112.675
O4	C5	H6	103.421	O4	C5	H7	111.123
O4	C5	H8	111.123	H6	C5	H7	110.494
H6	C5	H8	110.494	H7	C5	H8	110.031

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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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Number	Element	Mulliken
1	N	0.447
2	O	-0.253
3	O	-0.223
4	O	-0.207
5	C	-0.084
6	H	0.115
7	H	0.102
8	H	0.102

	x	y	z	Total
	-0.421	-3.032	0.000	3.061
CHELPG
AIM
ESP

	x	y	z
x	5.179	0.411	0.001
y	0.411	6.627	0.001
z	0.001	0.001	3.319

<r²>	100.455
(<r²>)^1/2	10.023

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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