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	hartrees
Energy at 0K	-65.040560
Energy at 298.15K	-65.045980
Nuclear repulsion energy	101.159237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3102	11.66
2	A'	3072	2975	18.71
3	A'	1528	1479	227.19
4	A'	1498	1451	22.06
5	A'	1448	1403	18.07
6	A'	1201	1163	194.85
7	A'	1162	1125	8.29
8	A'	954	924	101.35
9	A'	810	785	107.81
10	A'	612	592	7.03
11	A'	525	509	2.32
12	A'	308	298	4.53
13	A"	3190	3090	32.72
14	A"	1470	1423	12.88
15	A"	1137	1101	0.00
16	A"	668	647	7.21
17	A"	186	180	2.26
18	A"	129	125	4.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.663	0.000
O2	-1.278	0.586	0.000
O3	0.732	1.696	0.000
O4	0.758	-0.589	0.000
C5	-0.110	-1.803	0.000
H6	0.632	-2.612	0.000
H7	-0.733	-1.826	0.905
H8	-0.733	-1.826	-0.905

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2802	1.2659	1.4637	2.4682	3.3357	2.7480	2.7480
O2	1.2802		2.2961	2.3507	2.6585	3.7248	2.6324	2.6324
O3	1.2659	2.2961		2.2848	3.5985	4.3093	3.9203	3.9203
O4	1.4637	2.3507	2.2848		1.4926	2.0274	2.1389	2.1389
C5	2.4682	2.6585	3.5985	1.4926		1.0982	1.0991	1.0991
H6	3.3357	3.7248	4.3093	2.0274	1.0982		1.8171	1.8171
H7	2.7480	2.6324	3.9203	2.1389	1.0991	1.8171		1.8096
H8	2.7480	2.6324	3.9203	2.1389	1.0991	1.8171	1.8096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.213	O2	N1	O3	128.795
O2	N1	O4	117.738	O3	N1	O4	113.467
O4	C5	H6	101.912	O4	C5	H7	110.315
O4	C5	H8	110.315	H6	C5	H7	111.583
H6	C5	H8	111.583	H7	C5	H8	110.819

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

using model chemistry: B3LYP/CEP-31G

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	-0.085
2	O	-0.049
3	O	-0.032
4	O	-0.099
5	C	-0.384
6	H	0.223
7	H	0.213
8	H	0.213

	x	y	z	Total
	-0.601	-3.873	0.000	3.919
CHELPG
AIM
ESP

	x	y	z
x	5.132	0.469	0.000
y	0.469	6.644	0.000
z	0.000	0.000	2.440

<r²>	87.615
(<r²>)^1/2	9.360

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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