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	hartrees
Energy at 0K	-319.959633
Energy at 298.15K	-319.965222
Nuclear repulsion energy	184.474413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3078	1.43
2	A'	3100	2957	7.74
3	A'	1638	1562	269.04
4	A'	1534	1463	13.80
5	A'	1477	1408	13.86
6	A'	1259	1201	184.91
7	A'	1178	1123	3.54
8	A'	992	947	76.21
9	A'	820	782	146.24
10	A'	631	602	25.87
11	A'	548	523	2.63
12	A'	323	308	4.29
13	A"	3207	3058	11.75
14	A"	1510	1440	15.05
15	A"	1165	1111	0.16
16	A"	721	688	14.09
17	A"	218	208	1.59
18	A"	142	136	4.31

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.633	0.000
O2	-1.237	0.560	0.000
O3	0.730	1.618	0.000
O4	0.735	-0.617	0.000
C5	-0.143	-1.786	0.000
H6	0.563	-2.613	0.000
H7	-0.766	-1.799	0.894
H8	-0.766	-1.799	-0.894

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2390	1.2260	1.4500	2.4228	3.2947	2.7022	2.7022
O2	1.2390		2.2332	2.2965	2.5881	3.6481	2.5667	2.5667
O3	1.2260	2.2332		2.2349	3.5139	4.2348	3.8361	3.8361
O4	1.4500	2.2965	2.2349		1.4620	2.0040	2.1096	2.1096
C5	2.4228	2.5881	3.5139	1.4620		1.0878	1.0894	1.0894
H6	3.2947	3.6481	4.2348	2.0040	1.0878		1.7961	1.7961
H7	2.7022	2.5667	3.8361	2.1096	1.0894	1.7961		1.7873
H8	2.7022	2.5667	3.8361	2.1096	1.0894	1.7961	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	112.616	O2	N1	O3	129.904
O2	N1	O4	117.088	O3	N1	O4	113.007
O4	C5	H6	102.628	O4	C5	H7	110.710
O4	C5	H8	110.710	H6	C5	H7	111.178
H6	C5	H8	111.178	H7	C5	H8	110.235

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

using model chemistry: B1B95/6-31G

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	0.430
2	O	-0.255
3	O	-0.228
4	O	-0.335
5	C	-0.229
6	H	0.208
7	H	0.204
8	H	0.204

	x	y	z	Total
	-0.643	-3.375	0.000	3.436
CHELPG
AIM
ESP

	x	y	z
x	4.731	0.436	0.000
y	0.436	6.120	0.000
z	0.000	0.000	2.425

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G

States and conformations

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