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	hartrees
Energy at 0K	-320.178058
Energy at 298.15K	-320.183824
Nuclear repulsion energy	189.483684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3056	5.18
2	A'	3069	2946	13.75
3	A'	1797	1725	425.96
4	A'	1499	1439	4.05
5	A'	1463	1405	53.55
6	A'	1369	1314	198.47
7	A'	1192	1145	0.97
8	A'	1057	1014	92.41
9	A'	896	860	186.47
10	A'	687	660	22.97
11	A'	593	570	2.78
12	A'	343	330	3.15
13	A"	3156	3030	16.21
14	A"	1468	1410	10.81
15	A"	1171	1124	0.52
16	A"	791	759	17.20
17	A"	219	210	1.00
18	A"	149	143	2.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.618	0.000
O2	-1.199	0.548	0.000
O3	0.713	1.572	0.000
O4	0.710	-0.593	0.000
C5	-0.138	-1.740	0.000
H6	0.563	-2.571	0.000
H7	-0.762	-1.766	0.892
H8	-0.762	-1.766	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2008	1.1908	1.4031	2.3619	3.2383	2.6571	2.6571
O2	1.2008		2.1680	2.2237	2.5226	3.5828	2.5187	2.5187
O3	1.1908	2.1680		2.1643	3.4193	4.1457	3.7568	3.7568
O4	1.4031	2.2237	2.1643		1.4267	1.9842	2.0834	2.0834
C5	2.3619	2.5226	3.4193	1.4267		1.0870	1.0892	1.0892
H6	3.2383	3.5828	4.1457	1.9842	1.0870		1.7888	1.7888
H7	2.6571	2.5187	3.7568	2.0834	1.0892	1.7888		1.7838
H8	2.6571	2.5187	3.7568	2.0834	1.0892	1.7888	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.160	O2	N1	O3	130.064
O2	N1	O4	117.086	O3	N1	O4	112.850
O4	C5	H6	103.423	O4	C5	H7	111.097
O4	C5	H8	111.097	H6	C5	H7	110.569
H6	C5	H8	110.569	H7	C5	H8	109.942

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

using model chemistry: B1B95/6-311G**

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	0.454
2	O	-0.254
3	O	-0.239
4	O	-0.255
5	C	-0.155
6	H	0.149
7	H	0.150
8	H	0.150

	x	y	z	Total
	-0.441	-3.066	0.000	3.097
CHELPG
AIM
ESP

	x	y	z
x	4.750	0.437	0.000
y	0.437	6.022	0.000
z	0.000	0.000	2.837

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G**

States and conformations

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