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	hartrees
Energy at 0K	-317.273331
Energy at 298.15K	-317.278871
HF Energy	-316.637077
Nuclear repulsion energy	179.927373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3065	5.13
2	A'	3112	2970	9.62
3	A'	1713	1635	12.82
4	A'	1604	1531	10.76
5	A'	1514	1445	0.90
6	A'	1174	1121	1.28
7	A'	1096	1046	227.76
8	A'	986	942	89.22
9	A'	806	769	126.54
10	A'	626	598	8.02
11	A'	525	501	0.00
12	A'	335	320	3.67
13	A"	3196	3050	20.74
14	A"	1582	1510	7.39
15	A"	1181	1127	0.26
16	A"	654	624	11.74
17	A"	227	216	1.13
18	A"	131	125	3.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.638	0.000
O2	-1.274	0.529	0.000
O3	0.745	1.676	0.000
O4	0.785	-0.643	0.000
C5	-0.163	-1.790	0.000
H6	0.510	-2.648	0.000
H7	-0.790	-1.785	0.892
H8	-0.790	-1.785	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2790	1.2772	1.5032	2.4336	3.3257	2.7009	2.7009
O2	1.2790		2.3222	2.3698	2.5711	3.6434	2.5267	2.5267
O3	1.2772	2.3222		2.3195	3.5825	4.3303	3.8900	3.8900
O4	1.5032	2.3698	2.3195		1.4878	2.0237	2.1409	2.1409
C5	2.4336	2.5711	3.5825	1.4878		1.0903	1.0908	1.0908
H6	3.3257	3.6434	4.3303	2.0237	1.0903		1.7973	1.7973
H7	2.7009	2.5267	3.8900	2.1409	1.0908	1.7973		1.7842
H8	2.7009	2.5267	3.8900	2.1409	1.0908	1.7973	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	108.903	O2	N1	O3	130.595
O2	N1	O4	116.582	O3	N1	O4	112.823
O4	C5	H6	102.332	O4	C5	H7	111.319
O4	C5	H8	111.319	H6	C5	H7	110.981
H6	C5	H8	110.981	H7	C5	H8	109.744

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

using model chemistry: MP2/3-21G

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	ESP
1	N	0.500	0.727
2	O	-0.248	-0.308
3	O	-0.231	-0.305
4	O	-0.339	-0.356
5	C	-0.314	-0.072
6	H	0.219	0.132
7	H	0.207	0.092
8	H	0.207	0.092

	x	y	z	Total
	-0.835	-2.495	0.000	2.631
CHELPG
AIM
ESP	-0.868	-2.535	0.000	2.680

	x	y	z
x	4.487	0.513	0.000
y	0.513	5.783	0.000
z	0.000	0.000	2.146

<r²>	106.942
(<r²>)^1/2	10.341

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

using model chemistry: MP2/3-21G

States and conformations

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