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	hartrees
Energy at 0K	-318.232817
Energy at 298.15K	-318.238578
HF Energy	-318.232817
Nuclear repulsion energy	183.474936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3050	1.65
2	A'	3122	2958	3.14
3	A'	1583	1499	15.20
4	A'	1511	1432	96.80
5	A'	1494	1415	119.18
6	A'	1193	1130	189.00
7	A'	1180	1118	23.19
8	A'	1034	980	80.76
9	A'	868	822	58.19
10	A'	653	619	0.70
11	A'	555	525	5.80
12	A'	359	340	5.36
13	A"	3247	3076	8.77
14	A"	1551	1469	13.00
15	A"	1189	1127	0.24
16	A"	701	664	21.62
17	A"	278	263	0.68
18	A"	159	150	4.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.626	0.000
O2	-1.252	0.503	0.000
O3	0.705	1.652	0.000
O4	0.772	-0.609	0.000
C5	-0.137	-1.767	0.000
H6	0.550	-2.612	0.000
H7	-0.763	-1.766	0.892
H8	-0.763	-1.766	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2578	1.2445	1.4570	2.3977	3.2846	2.6647	2.6647
O2	1.2578		2.2690	2.3091	2.5290	3.5982	2.4864	2.4864
O3	1.2445	2.2690		2.2625	3.5217	4.2667	3.8252	3.8252
O4	1.4570	2.3091	2.2625		1.4724	2.0147	2.1185	2.1185
C5	2.3977	2.5290	3.5217	1.4724		1.0888	1.0894	1.0894
H6	3.2846	3.5982	4.2667	2.0147	1.0888		1.7984	1.7984
H7	2.6647	2.4864	3.8252	2.1185	1.0894	1.7984		1.7842
H8	2.6647	2.4864	3.8252	2.1185	1.0894	1.7984	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	109.874	O2	N1	O3	130.125
O2	N1	O4	116.351	O3	N1	O4	113.523
O4	C5	H6	102.717	O4	C5	H7	110.694
O4	C5	H8	110.694	H6	C5	H7	111.309
H6	C5	H8	111.309	H7	C5	H8	109.946

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

using model chemistry: M06-2X/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
1	N	0.543
2	O	-0.298
3	O	-0.270
4	O	-0.341
5	C	-0.346
6	H	0.242
7	H	0.235
8	H	0.235

	x	y	z	Total
	-0.580	-3.137	0.000	3.190
CHELPG
AIM
ESP

	x	y	z
x	4.252	0.475	0.000
y	0.475	5.594	0.000
z	0.000	0.000	2.103

<r²>	103.462
(<r²>)^1/2	10.172

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

using model chemistry: M06-2X/3-21G*

States and conformations

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