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	hartrees
Energy at 0K	-320.174300
Energy at 298.15K	-320.180074
HF Energy	-320.174300
Nuclear repulsion energy	189.525191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3054	5.22
2	A'	3070	2936	14.01
3	A'	1794	1716	447.60
4	A'	1503	1438	0.70
5	A'	1479	1415	56.93
6	A'	1383	1323	212.82
7	A'	1207	1155	1.27
8	A'	1074	1027	121.91
9	A'	925	885	164.48
10	A'	706	676	13.34
11	A'	609	583	1.77
12	A'	357	342	3.41
13	A"	3159	3021	15.78
14	A"	1482	1418	11.40
15	A"	1183	1132	0.56
16	A"	798	763	18.70
17	A"	206	197	1.62
18	A"	134	129	1.67

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.615	0.000
O2	-1.204	0.591	0.000
O3	0.756	1.544	0.000
O4	0.664	-0.570	0.000
C5	-0.135	-1.768	0.000
H6	0.592	-2.575	0.000
H7	-0.756	-1.818	0.890
H8	-0.756	-1.818	-0.890

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2043	1.1979	1.3580	2.3866	3.2439	2.6990	2.6990
O2	1.2043		2.1799	2.1989	2.5896	3.6392	2.6071	2.6071
O3	1.1979	2.1799		2.1157	3.4294	4.1217	3.7924	3.7924
O4	1.3580	2.1989	2.1157		1.4396	2.0060	2.0894	2.0894
C5	2.3866	2.5896	3.4294	1.4396		1.0856	1.0867	1.0867
H6	3.2439	3.6392	4.1217	2.0060	1.0856		1.7833	1.7833
H7	2.6990	2.6071	3.7924	2.0894	1.0867	1.7833		1.7806
H8	2.6990	2.6071	3.7924	2.0894	1.0867	1.7833	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	117.067	O2	N1	O3	130.311
O2	N1	O4	118.099	O3	N1	O4	111.590
O4	C5	H6	104.322	O4	C5	H7	110.828
O4	C5	H8	110.828	H6	C5	H7	110.357
H6	C5	H8	110.357	H7	C5	H8	110.030

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

using model chemistry: wB97X-D/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	0.467
2	O	-0.264
3	O	-0.246
4	O	-0.257
5	C	-0.136
6	H	0.147
7	H	0.145
8	H	0.145

	x	y	z	Total
	-0.418	-3.215	0.000	3.242
CHELPG
AIM
ESP

	x	y	z
x	4.756	0.447	0.000
y	0.447	5.888	0.000
z	0.000	0.000	2.825

<r²>	99.127
(<r²>)^1/2	9.956

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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