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	hartrees
Energy at 0K	-65.050079
Energy at 298.15K	-65.055526
Nuclear repulsion energy	101.371569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3080	5.24
2	A'	3027	2950	14.27
3	A'	1533	1494	246.59
4	A'	1503	1464	25.87
5	A'	1451	1414	16.42
6	A'	1199	1169	191.81
7	A'	1167	1137	10.12
8	A'	954	930	98.66
9	A'	805	785	118.00
10	A'	608	593	8.73
11	A'	525	511	2.05
12	A'	307	299	4.30
13	A"	3147	3067	21.10
14	A"	1474	1436	12.87
15	A"	1143	1114	0.31
16	A"	670	652	8.99
17	A"	181	176	2.34
18	A"	130	127	3.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.664	0.000
O2	-1.274	0.589	0.000
O3	0.734	1.690	0.000
O4	0.756	-0.590	0.000
C5	-0.113	-1.800	0.000
H6	0.621	-2.609	0.000
H7	-0.733	-1.824	0.900
H8	-0.733	-1.824	-0.900

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2760	1.2620	1.4642	2.4668	3.3312	2.7450	2.7450
O2	1.2760		2.2901	2.3474	2.6566	3.7174	2.6312	2.6312
O3	1.2620	2.2901		2.2807	3.5920	4.3007	3.9129	3.9129
O4	1.4642	2.3474	2.2807		1.4897	2.0231	2.1327	2.1327
C5	2.4668	2.6566	3.5920	1.4897		1.0922	1.0930	1.0930
H6	3.3312	3.7174	4.3007	2.0231	1.0922		1.8059	1.8059
H7	2.7450	2.6312	3.9129	2.1327	1.0930	1.8059		1.7992
H8	2.7450	2.6312	3.9129	2.1327	1.0930	1.8059	1.7992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.250	O2	N1	O3	128.924
O2	N1	O4	117.723	O3	N1	O4	113.353
O4	C5	H6	102.080	O4	C5	H7	110.386
O4	C5	H8	110.386	H6	C5	H7	111.458
H6	C5	H8	111.458	H7	C5	H8	110.777

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

using model chemistry: B3LYP/CEP-121G

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	0.039
2	O	-0.098
3	O	-0.074
4	O	-0.132
5	C	-0.310
6	H	0.192
7	H	0.191
8	H	0.191

	x	y	z	Total
	-0.543	-3.724	0.000	3.763
CHELPG
AIM
ESP

	x	y	z
x	5.401	0.439	0.000
y	0.439	6.907	0.000
z	0.000	0.000	2.858

<r²>	87.507
(<r²>)^1/2	9.355

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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