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	hartrees
Energy at 0K	-63.838701
Energy at 298.15K	-63.844692
Nuclear repulsion energy	107.261052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3039	14.13
2	A'	3250	2936	24.87
3	A'	1840	1662	811.80
4	A'	1633	1475	0.55
5	A'	1620	1464	92.58
6	A'	1528	1380	271.17
7	A'	1326	1198	8.14
8	A'	1198	1083	210.09
9	A'	1042	941	34.27
10	A'	775	700	1.66
11	A'	656	592	21.46
12	A'	378	341	5.30
13	A"	3356	3032	24.49
14	A"	1616	1460	6.67
15	A"	1283	1159	3.71
16	A"	884	799	27.91
17	A"	244	220	0.75
18	A"	140	126	2.46

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.625	0.000
O2	-1.195	0.552	0.000
O3	0.674	1.603	0.000
O4	0.700	-0.519	0.000
C5	-0.085	-1.723	0.000
H6	0.664	-2.501	0.000
H7	-0.697	-1.774	0.889
H8	-0.697	-1.774	-0.889

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.1974	1.1875	1.3409	2.3499	3.1958	2.6518	2.6518
O2	1.1974		2.1440	2.1769	2.5317	3.5746	2.5396	2.5396
O3	1.1875	2.1440		2.1218	3.4118	4.1041	3.7516	3.7516
O4	1.3409	2.1769	2.1218		1.4381	1.9828	2.0782	2.0782
C5	2.3499	2.5317	3.4118	1.4381		1.0798	1.0803	1.0803
H6	3.1958	3.5746	4.1041	1.9828	1.0798		1.7806	1.7806
H7	2.6518	2.5396	3.7516	2.0782	1.0803	1.7806		1.7777
H8	2.6518	2.5396	3.7516	2.0782	1.0803	1.7806	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	115.424	O2	N1	O3	128.048
O2	N1	O4	117.984	O3	N1	O4	113.969
O4	C5	H6	102.975	O4	C5	H7	110.414
O4	C5	H8	110.414	H6	C5	H7	111.040
H6	C5	H8	111.040	H7	C5	H8	110.723

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	0.705
2	O	-0.394
3	O	-0.360
4	O	-0.271
5	C	-0.278
6	H	0.202
7	H	0.197
8	H	0.197

	x	y	z	Total
	-0.197	-3.941	0.000	3.946
CHELPG
AIM
ESP

	x	y	z
x	4.803	0.490	0.000
y	0.490	5.412	0.000
z	0.000	0.000	2.945

<r²>	80.327
(<r²>)^1/2	8.963

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)