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	hartrees
Energy at 0K	-320.158258
Energy at 298.15K	-320.163775
HF Energy	-320.158258
Nuclear repulsion energy	186.366501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3044	6.21
2	A'	2992	2946	20.82
3	A'	1688	1662	389.18
4	A'	1466	1444	8.89
5	A'	1424	1402	13.47
6	A'	1282	1262	209.72
7	A'	1158	1140	0.35
8	A'	973	958	50.99
9	A'	809	796	166.69
10	A'	615	606	42.61
11	A'	508	500	41.49
12	A'	322	318	1.27
13	A"	3072	3025	19.79
14	A"	1441	1419	9.16
15	A"	1140	1123	0.62
16	A"	741	729	9.38
17	A"	191	188	1.35
18	A"	136	133	1.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.643	0.000
O2	-1.206	0.594	0.000
O3	0.748	1.580	0.000
O4	0.717	-0.635	0.000
C5	-0.167	-1.770	0.000
H6	0.515	-2.622	0.000
H7	-0.793	-1.784	0.896
H8	-0.793	-1.784	-0.896

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2071	1.1988	1.4659	2.4191	3.3060	2.7066	2.7066
O2	1.2071		2.1890	2.2825	2.5823	3.6481	2.5750	2.5750
O3	1.1988	2.1890		2.2153	3.4727	4.2085	3.8074	3.8074
O4	1.4659	2.2825	2.2153		1.4387	1.9971	2.0985	2.0985
C5	2.4191	2.5823	3.4727	1.4387		1.0920	1.0932	1.0932
H6	3.3060	3.6481	4.2085	1.9971	1.0920		1.7938	1.7938
H7	2.7066	2.5750	3.8074	2.0985	1.0932	1.7938		1.7928
H8	2.7066	2.5750	3.8074	2.0985	1.0932	1.7938	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	112.783	O2	N1	O3	130.968
O2	N1	O4	116.948	O3	N1	O4	112.084
O4	C5	H6	103.366	O4	C5	H7	111.227
O4	C5	H8	111.227	H6	C5	H7	110.345
H6	C5	H8	110.345	H7	C5	H8	110.160

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

using model chemistry: B97D3/aug-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	1.035
2	O	-0.500
3	O	-0.544
4	O	-0.326
5	C	-0.249
6	H	0.190
7	H	0.197
8	H	0.197

	x	y	z	Total
	-0.556	-2.757	0.000	2.812
CHELPG
AIM
ESP

	x	y	z
x	6.040	0.318	0.000
y	0.318	7.888	0.000
z	0.000	0.000	4.113

<r²>	102.196
(<r²>)^1/2	10.109

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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