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	hartrees
Energy at 0K	-63.665531
Energy at 298.15K	-63.671300
Nuclear repulsion energy	104.261111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3070	4.69
2	A'	3218	2937	17.23
3	A'	1631	1489	148.49
4	A'	1610	1469	512.72
5	A'	1584	1446	47.19
6	A'	1390	1268	246.23
7	A'	1293	1179	17.59
8	A'	1119	1021	153.95
9	A'	949	866	14.84
10	A'	698	637	3.68
11	A'	596	544	32.06
12	A'	342	312	7.58
13	A"	3349	3056	17.09
14	A"	1607	1466	13.26
15	A"	1262	1152	2.65
16	A"	778	710	23.92
17	A"	205	187	1.66
18	A"	128	116	4.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.637	0.000
O2	-1.246	0.565	0.000
O3	0.682	1.658	0.000
O4	0.717	-0.534	0.000
C5	-0.068	-1.782	0.000
H6	0.704	-2.534	0.000
H7	-0.676	-1.831	0.890
H8	-0.676	-1.831	-0.890

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2476	1.2285	1.3723	2.4195	3.2474	2.7087	2.7087
O2	1.2476		2.2160	2.2490	2.6260	3.6611	2.6188	2.6188
O3	1.2285	2.2160		2.1921	3.5210	4.1918	3.8484	3.8484
O4	1.3723	2.2490	2.1921		1.4745	2.0000	2.1010	2.1010
C5	2.4195	2.6260	3.5210	1.4745		1.0774	1.0788	1.0788
H6	3.2474	3.6611	4.1918	2.0000	1.0774		1.7860	1.7860
H7	2.7087	2.6188	3.8484	2.1010	1.0788	1.7860		1.7798
H8	2.7087	2.6188	3.8484	2.1010	1.0788	1.7860	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	116.356	O2	N1	O3	127.009
O2	N1	O4	118.213	O3	N1	O4	114.779
O4	C5	H6	102.076	O4	C5	H7	109.774
O4	C5	H8	109.774	H6	C5	H7	111.845
H6	C5	H8	111.845	H7	C5	H8	111.152

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

using model chemistry: HF/CEP-121G

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	0.281
2	O	-0.236
3	O	-0.172
4	O	-0.245
5	C	-0.214
6	H	0.197
7	H	0.195
8	H	0.195

	x	y	z	Total
	-0.254	-4.592	0.000	4.599
CHELPG
AIM
ESP

	x	y	z
x	5.106	0.689	0.000
y	0.689	5.744	0.000
z	0.000	0.000	2.626

<r²>	84.496
(<r²>)^1/2	9.192

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

using model chemistry: HF/CEP-121G

States and conformations

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