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	hartrees
Energy at 0K	-320.217955
Energy at 298.15K	-320.223573
HF Energy	-320.217955
Nuclear repulsion energy	186.995507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3065	4.70
2	A'	3073	2958	16.27
3	A'	1720	1655	407.75
4	A'	1515	1458	10.09
5	A'	1467	1412	15.34
6	A'	1319	1269	219.93
7	A'	1188	1143	2.02
8	A'	1007	969	83.78
9	A'	841	810	180.53
10	A'	649	625	28.35
11	A'	556	535	6.33
12	A'	329	317	3.03
13	A"	3167	3049	14.81
14	A"	1491	1435	9.31
15	A"	1167	1123	1.00
16	A"	750	722	11.07
17	A"	200	193	1.43
18	A"	144	138	2.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.615	0.000
O2	-1.216	0.575	0.000
O3	0.746	1.569	0.000
O4	0.680	-0.574	0.000
C5	-0.129	-1.774	0.000
H6	0.592	-2.587	0.000
H7	-0.751	-1.816	0.892
H8	-0.751	-1.816	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2167	1.2113	1.3701	2.3931	3.2567	2.6965	2.6965
O2	1.2167		2.2001	2.2172	2.5882	3.6426	2.5939	2.5939
O3	1.2113	2.2001		2.1442	3.4563	4.1592	3.8076	3.8076
O4	1.3701	2.2172	2.1442		1.4479	2.0150	2.0945	2.0945
C5	2.3931	2.5882	3.4563	1.4479		1.0871	1.0880	1.0880
H6	3.2567	3.6426	4.1592	2.0150	1.0871		1.7874	1.7874
H7	2.6965	2.5939	3.8076	2.0945	1.0880	1.7874		1.7840
H8	2.6965	2.5939	3.8076	2.0945	1.0880	1.7874	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	116.224	O2	N1	O3	129.951
O2	N1	O4	117.864	O3	N1	O4	112.186
O4	C5	H6	104.389	O4	C5	H7	110.566
O4	C5	H8	110.566	H6	C5	H7	110.525
H6	C5	H8	110.525	H7	C5	H8	110.147

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

using model chemistry: TPSSh/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	-0.106
2	O	-0.090
3	O	-0.060
4	O	-0.038
5	C	-0.249
6	H	0.178
7	H	0.182
8	H	0.182

	x	y	z	Total
	-0.493	-3.267	0.000	3.304
CHELPG
AIM
ESP

	x	y	z
x	5.560	0.344	0.000
y	0.344	6.955	0.000
z	0.000	0.000	3.510

<r²>	101.318
(<r²>)^1/2	10.066

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

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

States and conformations

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