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	hartrees
Energy at 0K	-320.042576
Energy at 298.15K	-320.048064
HF Energy	-320.042576
Nuclear repulsion energy	185.649066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3064	5.66
2	A'	3005	2954	21.10
3	A'	1706	1677	381.72
4	A'	1472	1446	8.69
5	A'	1427	1403	16.60
6	A'	1294	1272	218.91
7	A'	1156	1137	0.52
8	A'	974	957	56.41
9	A'	802	788	169.94
10	A'	617	606	41.55
11	A'	514	505	31.81
12	A'	320	315	1.75
13	A"	3097	3044	19.15
14	A"	1445	1420	9.56
15	A"	1140	1120	0.47
16	A"	728	715	10.00
17	A"	189	186	2.13
18	A"	134	132	1.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.640	0.000
O2	-1.217	0.589	0.000
O3	0.749	1.589	0.000
O4	0.719	-0.630	0.000
C5	-0.161	-1.776	0.000
H6	0.535	-2.621	0.000
H7	-0.787	-1.792	0.900
H8	-0.787	-1.792	-0.900

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2178	1.2092	1.4593	2.4206	3.3043	2.7096	2.7096
O2	1.2178		2.2053	2.2878	2.5895	3.6568	2.5812	2.5812
O3	1.2092	2.2053		2.2198	3.4858	4.2159	3.8212	3.8212
O4	1.4593	2.2878	2.2198		1.4447	1.9994	2.1046	2.1046
C5	2.4206	2.5895	3.4858	1.4447		1.0951	1.0965	1.0965
H6	3.3043	3.6568	4.2159	1.9994	1.0951		1.8016	1.8016
H7	2.7096	2.5812	3.8212	2.1046	1.0965	1.8016		1.8000
H8	2.7096	2.5812	3.8212	2.1046	1.0965	1.8016	1.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	116.961	O2	N1	O3	129.327
O2	N1	O4	118.454	O3	N1	O4	112.219
O4	C5	H6	104.850	O4	C5	H7	110.699
O4	C5	H8	110.699	H6	C5	H7	110.262
H6	C5	H8	110.262	H7	C5	H8	109.971

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

using model chemistry: B97D3/6-31+G**

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	-0.113
2	O	-0.075
3	O	-0.044
4	O	-0.056
5	C	-0.236
6	H	0.173
7	H	0.175
8	H	0.175

	x	y	z	Total
	-0.598	-3.039	0.000	3.097
CHELPG
AIM
ESP

	x	y	z
x	5.711	0.309	0.000
y	0.309	7.350	0.000
z	0.000	0.000	3.611

<r²>	102.793
(<r²>)^1/2	10.139

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

using model chemistry: B97D3/6-31+G**

States and conformations

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