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	hartrees
Energy at 0K	-318.392568
Energy at 298.15K	-318.398060
Nuclear repulsion energy	181.701369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3061	3.89
2	A'	3079	2971	8.73
3	A'	1564	1509	13.53
4	A'	1477	1425	1.87
5	A'	1431	1381	166.43
6	A'	1151	1110	2.38
7	A'	1122	1082	193.28
8	A'	961	927	75.59
9	A'	809	781	83.65
10	A'	614	593	5.34
11	A'	518	500	0.96
12	A'	329	317	3.99
13	A"	3159	3049	16.47
14	A"	1535	1482	11.18
15	A"	1151	1111	0.01
16	A"	663	640	15.49
17	A"	201	194	1.30
18	A"	142	137	3.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.643	0.000
O2	-1.257	0.532	0.000
O3	0.732	1.654	0.000
O4	0.776	-0.637	0.000
C5	-0.159	-1.782	0.000
H6	0.516	-2.639	0.000
H7	-0.786	-1.779	0.893
H8	-0.786	-1.779	-0.893

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2620	1.2488	1.4969	2.4303	3.3222	2.6983	2.6983
O2	1.2620		2.2845	2.3451	2.5610	3.6326	2.5214	2.5214
O3	1.2488	2.2845		2.2919	3.5503	4.2987	3.8589	3.8589
O4	1.4969	2.3451	2.2919		1.4784	2.0186	2.1311	2.1311
C5	2.4303	2.5610	3.5503	1.4784		1.0909	1.0910	1.0910
H6	3.3222	3.6326	4.2987	2.0186	1.0909		1.7978	1.7978
H7	2.6983	2.5214	3.8589	2.1311	1.0910	1.7978		1.7855
H8	2.6983	2.5214	3.8589	2.1311	1.0910	1.7978	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	109.532	O2	N1	O3	130.973
O2	N1	O4	116.165	O3	N1	O4	112.862
O4	C5	H6	102.521	O4	C5	H7	111.185
O4	C5	H8	111.185	H6	C5	H7	110.976
H6	C5	H8	110.976	H7	C5	H8	109.833

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

using model chemistry: B3LYP/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	0.514	0.774
2	O	-0.279	-0.347
3	O	-0.258	-0.340
4	O	-0.310	-0.331
5	C	-0.347	-0.110
6	H	0.231	0.145
7	H	0.225	0.104
8	H	0.225	0.104

	x	y	z	Total
	-0.646	-2.824	0.000	2.897
CHELPG
AIM
ESP	-0.674	-2.868	0.000	2.946

	x	y	z
x	4.306	0.416	0.000
y	0.416	5.958	0.000
z	0.000	0.000	2.156

<r²>	105.048
(<r²>)^1/2	10.249

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

using model chemistry: B3LYP/3-21G

States and conformations

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