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	hartrees
Energy at 0K	-319.853349
Energy at 298.15K	-319.859125
HF Energy	-319.853349
Nuclear repulsion energy	189.357146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3055	4.42
2	A'	3100	2946	13.24
3	A'	1829	1738	382.07
4	A'	1524	1449	4.71
5	A'	1491	1417	56.39
6	A'	1396	1327	194.20
7	A'	1208	1148	1.49
8	A'	1084	1030	110.83
9	A'	917	871	157.27
10	A'	701	666	9.88
11	A'	605	575	1.20
12	A'	353	336	3.73
13	A"	3193	3034	12.56
14	A"	1502	1428	9.73
15	A"	1185	1126	0.51
16	A"	797	757	18.56
17	A"	214	203	1.07
18	A"	152	144	1.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.611	0.000
O2	-1.205	0.542	0.000
O3	0.713	1.575	0.000
O4	0.709	-0.586	0.000
C5	-0.132	-1.738	0.000
H6	0.577	-2.567	0.000
H7	-0.758	-1.768	0.894
H8	-0.758	-1.768	-0.894

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2071	1.1989	1.3910	2.3526	3.2300	2.6527	2.6527
O2	1.2071		2.1783	2.2217	2.5200	3.5835	2.5175	2.5175
O3	1.1989	2.1783		2.1609	3.4189	4.1444	3.7607	3.7607
O4	1.3910	2.2217	2.1609		1.4264	1.9857	2.0862	2.0862
C5	2.3526	2.5200	3.4189	1.4264		1.0907	1.0925	1.0925
H6	3.2300	3.5835	4.1444	1.9857	1.0907		1.7946	1.7946
H7	2.6527	2.5175	3.7607	2.0862	1.0925	1.7946		1.7889
H8	2.6527	2.5175	3.7607	2.0862	1.0925	1.7946	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.233	O2	N1	O3	129.744
O2	N1	O4	117.369	O3	N1	O4	112.886
O4	C5	H6	103.359	O4	C5	H7	111.139
O4	C5	H8	111.139	H6	C5	H7	110.573
H6	C5	H8	110.573	H7	C5	H8	109.914

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	N	0.766
2	O	-0.379
3	O	-0.361
4	O	-0.361
5	C	-0.296
6	H	0.214
7	H	0.209
8	H	0.209

	x	y	z	Total
	-0.381	-3.143	0.000	3.166
CHELPG
AIM
ESP

	x	y	z
x	4.580	0.366	0.000
y	0.366	5.786	0.000
z	0.000	0.000	2.788

<r²>	98.843
(<r²>)^1/2	9.942

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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