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	hartrees
Energy at 0K	-318.608086
Energy at 298.15K	-318.614125
Nuclear repulsion energy	193.482587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3017	8.31
2	A'	3217	2929	20.43
3	A'	1848	1683	819.88
4	A'	1626	1481	8.65
5	A'	1615	1471	90.45
6	A'	1531	1394	228.90
7	A'	1324	1206	8.33
8	A'	1200	1092	213.82
9	A'	1052	958	43.61
10	A'	794	723	1.32
11	A'	670	610	18.55
12	A'	381	347	5.54
13	A"	3307	3010	15.38
14	A"	1606	1462	10.17
15	A"	1282	1167	2.66
16	A"	930	846	25.00
17	A"	240	219	0.41
18	A"	141	129	1.98

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.596	0.000
O2	-1.178	0.537	0.000
O3	0.675	1.551	0.000
O4	0.679	-0.545	0.000
C5	-0.103	-1.736	0.000
H6	0.636	-2.520	0.000
H7	-0.715	-1.788	0.885
H8	-0.715	-1.788	-0.885

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.1793	1.1697	1.3283	2.3346	3.1799	2.6416	2.6416
O2	1.1793		2.1125	2.1493	2.5142	3.5538	2.5300	2.5300
O3	1.1697	2.1125		2.0967	3.3784	4.0712	3.7238	3.7238
O4	1.3283	2.1493	2.0967		1.4248	1.9748	2.0668	2.0668
C5	2.3346	2.5142	3.3784	1.4248		1.0768	1.0774	1.0774
H6	3.1799	3.5538	4.0712	1.9748	1.0768		1.7730	1.7730
H7	2.6416	2.5300	3.7238	2.0668	1.0774	1.7730		1.7703
H8	2.6416	2.5300	3.7238	2.0668	1.0774	1.7730	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	115.938	O2	N1	O3	128.135
O2	N1	O4	117.868	O3	N1	O4	113.996
O4	C5	H6	103.379	O4	C5	H7	110.611
O4	C5	H8	110.611	H6	C5	H7	110.784
H6	C5	H8	110.784	H7	C5	H8	110.482

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

using model chemistry: HF/aug-cc-pVTZ

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	0.983
2	O	-0.526
3	O	-0.602
4	O	-0.260
5	C	-0.706
6	H	0.403
7	H	0.353
8	H	0.353

	x	y	z	Total
	-0.209	-3.744	0.000	3.750
CHELPG
AIM
ESP

	x	y	z
x	5.252	0.471	0.000
y	0.471	6.107	0.000
z	0.000	0.000	3.614

<r²>	96.503
(<r²>)^1/2	9.824

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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