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	hartrees
Energy at 0K	-314.251923
Energy at 298.15K	-314.257340
Nuclear repulsion energy	183.265531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3054	3.21
2	A'	3547	2896	0.06
3	A'	1788	1460	110.17
4	A'	1775	1450	116.99
5	A'	1712	1398	3.27
6	A'	1496	1222	104.99
7	A'	1360	1111	2.14
8	A'	1302	1063	18.73
9	A'	1020	833	14.10
10	A'	640	523	8.15
11	A'	553	452	15.47
12	A'	353	288	2.26
13	A"	3726	3043	0.02
14	A"	1763	1440	5.09
15	A"	1303	1064	3.93
16	A"	618	504	13.64
17	A"	224	183	0.44
18	A"	114	93	1.69

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.602	0.000
O2	-1.271	0.525	0.000
O3	0.722	1.643	0.000
O4	0.765	-0.610	0.000
C5	-0.126	-1.753	0.000
H6	0.538	-2.619	0.000
H7	-0.756	-1.771	0.893
H8	-0.756	-1.771	-0.893

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2733	1.2669	1.4338	2.3584	3.2658	2.6456	2.6456
O2	1.2733		2.2852	2.3312	2.5492	3.6271	2.5162	2.5162
O3	1.2669	2.2852		2.2540	3.5004	4.2662	3.8258	3.8258
O4	1.4338	2.3312	2.2540		1.4491	2.0215	2.1114	2.1114
C5	2.3584	2.5492	3.5004	1.4491		1.0914	1.0927	1.0927
H6	3.2658	3.6271	4.2662	2.0215	1.0914		1.7864	1.7864
H7	2.6456	2.5162	3.8258	2.1114	1.0927	1.7864		1.7850
H8	2.6456	2.5162	3.8258	2.1114	1.0927	1.7864	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	109.783	O2	N1	O3	128.219
O2	N1	O4	118.777	O3	N1	O4	113.004
O4	C5	H6	104.561	O4	C5	H7	111.570
O4	C5	H8	111.570	H6	C5	H7	109.748
H6	C5	H8	109.748	H7	C5	H8	109.532

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

using model chemistry: HF/STO-3G

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	0.243
2	O	-0.183
3	O	-0.151
4	O	-0.123
5	C	-0.068
6	H	0.098
7	H	0.092
8	H	0.092

	x	y	z	Total
	-0.231	-2.819	0.000	2.828
CHELPG
AIM
ESP

	x	y	z
x	3.125	0.574	0.000
y	0.574	3.796	0.000
z	0.000	0.000	1.155

<r²>	102.120
(<r²>)^1/2	10.105

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

using model chemistry: HF/STO-3G

States and conformations

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