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	hartrees
Energy at 0K	-318.511054
Energy at 298.15K	-318.517102
Nuclear repulsion energy	193.478862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3013	9.19
2	A'	3224	2919	17.99
3	A'	1894	1715	720.73
4	A'	1633	1479	60.59
5	A'	1618	1465	75.77
6	A'	1544	1398	186.63
7	A'	1325	1200	7.99
8	A'	1211	1096	204.90
9	A'	1059	958	39.05
10	A'	797	722	0.93
11	A'	675	611	18.89
12	A'	386	349	5.58
13	A"	3323	3009	15.22
14	A"	1604	1453	7.77
15	A"	1283	1162	2.68
16	A"	937	849	28.80
17	A"	241	218	0.52
18	A"	147	133	1.94

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.595	0.000
O2	-1.179	0.533	0.000
O3	0.676	1.551	0.000
O4	0.681	-0.545	0.000
C5	-0.104	-1.733	0.000
H6	0.633	-2.521	0.000
H7	-0.719	-1.783	0.886
H8	-0.719	-1.783	-0.886

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.1803	1.1708	1.3279	2.3302	3.1796	2.6373	2.6373
O2	1.1803		2.1158	2.1496	2.5077	3.5509	2.5219	2.5219
O3	1.1708	2.1158		2.0956	3.3751	4.0719	3.7207	3.7207
O4	1.3279	2.1496	2.0956		1.4242	1.9766	2.0681	2.0681
C5	2.3302	2.5077	3.3751	1.4242		1.0792	1.0795	1.0795
H6	3.1796	3.5509	4.0719	1.9766	1.0792		1.7769	1.7769
H7	2.6373	2.5219	3.7207	2.0681	1.0795	1.7769		1.7724
H8	2.6373	2.5219	3.7207	2.0681	1.0795	1.7769	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	115.668	O2	N1	O3	128.294
O2	N1	O4	117.850	O3	N1	O4	113.856
O4	C5	H6	103.430	O4	C5	H7	110.635
O4	C5	H8	110.635	H6	C5	H7	110.800
H6	C5	H8	110.800	H7	C5	H8	110.363

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

using model chemistry: HF/6-31G(2df,p)

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	1.156
2	O	-0.527
3	O	-0.502
4	O	-0.474
5	C	-0.188
6	H	0.182
7	H	0.177
8	H	0.177

	x	y	z	Total
	-0.202	-3.645	0.000	3.650
CHELPG
AIM
ESP

	x	y	z
x	4.552	0.407	0.000
y	0.407	5.369	0.000
z	0.000	0.000	3.069

<r²>	96.154
(<r²>)^1/2	9.806

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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