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	hartrees
Energy at 0K	-320.312704
Energy at 298.15K	-320.318350
HF Energy	-320.312704
Nuclear repulsion energy	187.609113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3049	4.06
2	A'	3056	2950	13.85
3	A'	1704	1645	443.15
4	A'	1503	1451	7.31
5	A'	1465	1414	18.88
6	A'	1318	1272	222.46
7	A'	1193	1152	1.02
8	A'	1012	977	80.21
9	A'	862	832	186.56
10	A'	656	633	36.73
11	A'	563	543	10.44
12	A'	336	324	2.36
13	A"	3138	3029	15.13
14	A"	1473	1422	9.77
15	A"	1170	1129	0.47
16	A"	760	734	13.28
17	A"	202	195	1.43
18	A"	135	130	2.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.630	0.000
O2	-1.206	0.575	0.000
O3	0.728	1.580	0.000
O4	0.711	-0.610	0.000
C5	-0.147	-1.765	0.000
H6	0.556	-2.596	0.000
H7	-0.769	-1.792	0.893
H8	-0.769	-1.792	-0.893

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2073	1.1973	1.4292	2.3990	3.2727	2.6935	2.6935
O2	1.2073		2.1794	2.2540	2.5689	3.6275	2.5679	2.5679
O3	1.1973	2.1794		2.1905	3.4576	4.1794	3.7964	3.7964
O4	1.4292	2.2540	2.1905		1.4384	1.9914	2.0943	2.0943
C5	2.3990	2.5689	3.4576	1.4384		1.0878	1.0892	1.0892
H6	3.2727	3.6275	4.1794	1.9914	1.0878		1.7886	1.7886
H7	2.6935	2.5679	3.7964	2.0943	1.0892	1.7886		1.7868
H8	2.6935	2.5679	3.7964	2.0943	1.0892	1.7886	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.564	O2	N1	O3	130.014
O2	N1	O4	117.257	O3	N1	O4	112.730
O4	C5	H6	103.180	O4	C5	H7	111.153
O4	C5	H8	111.153	H6	C5	H7	110.482
H6	C5	H8	110.482	H7	C5	H8	110.211

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

using model chemistry: B3LYP/TZVP

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	0.215
2	O	-0.165
3	O	-0.140
4	O	-0.153
5	C	-0.186
6	H	0.145
7	H	0.142
8	H	0.142

	x	y	z	Total
	-0.526	-3.190	0.000	3.233
CHELPG
AIM
ESP

	x	y	z
x	5.322	0.396	0.000
y	0.396	6.597	0.000
z	0.000	0.000	3.315

<r²>	101.261
(<r²>)^1/2	10.063

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

using model chemistry: B3LYP/TZVP

States and conformations

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