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	hartrees
Energy at 0K	-63.829180
Energy at 298.15K	-63.835168
Nuclear repulsion energy	107.020521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3050	23.46
2	A'	3283	2948	32.24
3	A'	1873	1682	817.34
4	A'	1632	1466	12.75
5	A'	1623	1458	103.18
6	A'	1540	1383	245.80
7	A'	1324	1189	8.10
8	A'	1205	1082	212.91
9	A'	1043	937	32.73
10	A'	773	694	1.92
11	A'	654	588	21.72
12	A'	379	340	5.19
13	A"	3390	3044	35.41
14	A"	1615	1451	6.06
15	A"	1283	1152	3.24
16	A"	879	789	26.40
17	A"	252	227	0.69
18	A"	139	125	2.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.624	0.000
O2	-1.200	0.549	0.000
O3	0.674	1.608	0.000
O4	0.702	-0.519	0.000
C5	-0.083	-1.724	0.000
H6	0.669	-2.504	0.000
H7	-0.697	-1.774	0.892
H8	-0.697	-1.774	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2026	1.1929	1.3413	2.3489	3.1981	2.6515	2.6515
O2	1.2026		2.1525	2.1822	2.5330	3.5801	2.5392	2.5392
O3	1.1929	2.1525		2.1270	3.4165	4.1114	3.7566	3.7566
O4	1.3413	2.1822	2.1270		1.4380	1.9848	2.0808	2.0808
C5	2.3489	2.5330	3.4165	1.4380		1.0835	1.0846	1.0846
H6	3.1981	3.5801	4.1114	1.9848	1.0835		1.7879	1.7879
H7	2.6515	2.5392	3.7566	2.0808	1.0846	1.7879		1.7849
H8	2.6515	2.5392	3.7566	2.0808	1.0846	1.7879	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	115.327	O2	N1	O3	127.947
O2	N1	O4	118.040	O3	N1	O4	114.013
O4	C5	H6	102.935	O4	C5	H7	110.362
O4	C5	H8	110.362	H6	C5	H7	111.098
H6	C5	H8	111.098	H7	C5	H8	110.743

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

using model chemistry: HF/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	0.234
2	O	-0.177
3	O	-0.147
4	O	-0.185
5	C	-0.279
6	H	0.194
7	H	0.180
8	H	0.180

	x	y	z	Total
	-0.206	-3.989	0.000	3.995
CHELPG
AIM
ESP

	x	y	z
x	4.606	0.545	0.000
y	0.545	5.247	0.000
z	0.000	0.000	2.646

<r²>	80.539
(<r²>)^1/2	8.974

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

using model chemistry: HF/CEP-31G*

States and conformations

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