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	hartrees
Energy at 0K	-320.086592
Energy at 298.15K	-320.092341
HF Energy	-320.086592
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3055	5.18
2	A'	3099	2939	13.96
3	A'	1811	1718	390.64
4	A'	1526	1447	2.54
5	A'	1501	1424	48.29
6	A'	1397	1325	211.17
7	A'	1216	1153	2.23
8	A'	1089	1033	127.57
9	A'	928	881	140.31
10	A'	705	669	6.63
11	A'	608	576	2.18
12	A'	358	339	3.87
13	A"	3191	3027	13.76
14	A"	1513	1435	9.82
15	A"	1192	1131	0.72
16	A"	793	753	19.81
17	A"	202	191	1.65
18	A"	138	131	1.35

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.613	0.000
O2	-1.209	0.582	0.000
O3	0.754	1.551	0.000
O4	0.669	-0.570	0.000
C5	-0.133	-1.766	0.000
H6	0.593	-2.575	0.000
H7	-0.755	-1.814	0.892
H8	-0.755	-1.814	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2095	1.2037	1.3593	2.3823	3.2424	2.6937	2.6937
O2	1.2095		2.1894	2.2037	2.5828	3.6353	2.5972	2.5972
O3	1.2037	2.1894		2.1230	3.4332	4.1287	3.7944	3.7944
O4	1.3593	2.2037	2.1230		1.4394	2.0057	2.0903	2.0903
C5	2.3823	2.5828	3.4332	1.4394		1.0873	1.0881	1.0881
H6	3.2424	3.6353	4.1287	2.0057	1.0873		1.7863	1.7863
H7	2.6937	2.5972	3.7944	2.0903	1.0881	1.7863		1.7832
H8	2.6937	2.5972	3.7944	2.0903	1.0881	1.7863	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	116.654	O2	N1	O3	130.257
O2	N1	O4	118.034	O3	N1	O4	111.709
O4	C5	H6	104.217	O4	C5	H7	110.827
O4	C5	H8	110.827	H6	C5	H7	110.396
H6	C5	H8	110.396	H7	C5	H8	110.054

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

using model chemistry: wB97X-D/6-31G*

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	0.774
2	O	-0.385
3	O	-0.366
4	O	-0.365
5	C	-0.275
6	H	0.210
7	H	0.203
8	H	0.203

	x	y	z	Total
	-0.376	-3.253	0.000	3.275
CHELPG
AIM
ESP

	x	y	z
x	4.598	0.373	0.000
y	0.373	5.717	0.000
z	0.000	0.000	2.789

<r²>	99.097
(<r²>)^1/2	9.955

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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