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	hartrees
Energy at 0K	-318.632215
Energy at 298.15K	-318.637892
Nuclear repulsion energy	188.996864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3070	0.84
2	A'	2970	2937	11.33
3	A'	1814	1794	323.35
4	A'	1411	1395	22.28
5	A'	1388	1373	152.34
6	A'	1321	1307	56.14
7	A'	1134	1122	8.43
8	A'	1052	1041	49.89
9	A'	850	841	167.13
10	A'	667	660	23.49
11	A'	574	567	7.38
12	A'	349	345	3.35
13	A"	3058	3025	8.42
14	A"	1361	1346	13.84
15	A"	1107	1095	0.01
16	A"	768	759	15.01
17	A"	193	191	1.67
18	A"	158	156	0.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.619	0.000
O2	-1.204	0.529	0.000
O3	0.717	1.578	0.000
O4	0.722	-0.604	0.000
C5	-0.141	-1.718	0.000
H6	0.543	-2.587	0.000
H7	-0.788	-1.735	0.902
H8	-0.788	-1.735	-0.902

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2071	1.1971	1.4199	2.3412	3.2519	2.6420	2.6420
O2	1.2071		2.1884	2.2339	2.4855	3.5726	2.4731	2.4731
O3	1.1971	2.1884		2.1813	3.4054	4.1683	3.7493	3.7493
O4	1.4199	2.2339	2.1813		1.4092	1.9913	2.0916	2.0916
C5	2.3412	2.4855	3.4054	1.4092		1.1065	1.1105	1.1105
H6	3.2519	3.5726	4.1683	1.9913	1.1065		1.8200	1.8200
H7	2.6420	2.4731	3.7493	2.0916	1.1105	1.8200		1.8048
H8	2.6420	2.4731	3.7493	2.0916	1.1105	1.8200	1.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	111.696	O2	N1	O3	131.078
O2	N1	O4	116.273	O3	N1	O4	112.648
O4	C5	H6	104.015	O4	C5	H7	111.674
O4	C5	H8	111.674	H6	C5	H7	110.359
H6	C5	H8	110.359	H7	C5	H8	108.713

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

using model chemistry: LSDA/cc-pVDZ

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	0.290
2	O	-0.177
3	O	-0.165
4	O	-0.172
5	C	-0.062
6	H	0.100
7	H	0.093
8	H	0.093

	x	y	z	Total
	-0.405	-2.713	0.000	2.743
CHELPG
AIM
ESP

	x	y	z
x	4.640	0.404	0.000
y	0.404	6.304	0.000
z	0.000	0.000	2.820

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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