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	hartrees
Energy at 0K	-320.106564
Energy at 298.15K	-320.112306
Nuclear repulsion energy	188.967536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3063	3.02
2	A'	3084	2950	14.72
3	A'	1783	1705	449.40
4	A'	1499	1434	6.41
5	A'	1464	1400	50.27
6	A'	1371	1311	203.52
7	A'	1192	1140	1.15
8	A'	1058	1012	105.98
9	A'	891	852	174.45
10	A'	687	657	15.49
11	A'	590	565	1.95
12	A'	340	325	3.80
13	A"	3180	3042	11.06
14	A"	1474	1410	11.79
15	A"	1168	1118	0.69
16	A"	783	749	13.80
17	A"	220	211	0.98
18	A"	147	141	2.34

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.614	0.000
O2	-1.207	0.541	0.000
O3	0.710	1.582	0.000
O4	0.711	-0.588	0.000
C5	-0.131	-1.744	0.000
H6	0.579	-2.569	0.000
H7	-0.754	-1.772	0.894
H8	-0.754	-1.772	-0.894

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2091	1.2004	1.3961	2.3614	3.2354	2.6570	2.6570
O2	1.2091		2.1810	2.2257	2.5262	3.5870	2.5211	2.5211
O3	1.2004	2.1810		2.1692	3.4303	4.1530	3.7669	3.7669
O4	1.3961	2.2257	2.1692		1.4304	1.9861	2.0855	2.0855
C5	2.3614	2.5262	3.4303	1.4304		1.0886	1.0904	1.0904
H6	3.2354	3.5870	4.1530	1.9861	1.0886		1.7925	1.7925
H7	2.6570	2.5211	3.7669	2.0855	1.0904	1.7925		1.7883
H8	2.6570	2.5211	3.7669	2.0855	1.0904	1.7925	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	113.325	O2	N1	O3	129.700
O2	N1	O4	117.190	O3	N1	O4	113.110
O4	C5	H6	103.247	O4	C5	H7	110.927
O4	C5	H8	110.927	H6	C5	H7	110.699
H6	C5	H8	110.699	H7	C5	H8	110.173

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

using model chemistry: B1B95/6-31+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	-0.013
2	O	-0.130
3	O	-0.097
4	O	-0.065
5	C	-0.241
6	H	0.179
7	H	0.183
8	H	0.183

	x	y	z	Total
	-0.425	-3.356	0.000	3.383
CHELPG
AIM
ESP

	x	y	z
x	5.419	0.373	0.000
y	0.373	6.654	0.000
z	0.000	0.000	3.463

<r²>	99.608
(<r²>)^1/2	9.980

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

using model chemistry: B1B95/6-31+G**

States and conformations

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