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	hartrees
Energy at 0K	-320.018198
Energy at 298.15K	-320.023714
HF Energy	-320.018198
Nuclear repulsion energy	186.378192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3043	4.12
2	A'	2977	2941	15.62
3	A'	1693	1673	368.28
4	A'	1447	1429	7.75
5	A'	1403	1386	24.71
6	A'	1284	1268	199.37
7	A'	1142	1129	0.54
8	A'	989	977	50.17
9	A'	809	800	169.43
10	A'	623	616	37.43
11	A'	523	516	27.48
12	A'	321	317	1.71
13	A"	3057	3020	15.69
14	A"	1416	1399	10.00
15	A"	1126	1112	0.25
16	A"	738	729	10.03
17	A"	186	184	1.48
18	A"	142	140	1.27

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.617	0.000
O2	-1.213	0.581	0.000
O3	0.750	1.564	0.000
O4	0.680	-0.577	0.000
C5	-0.133	-1.773	0.000
H6	0.580	-2.598	0.000
H7	-0.759	-1.814	0.893
H8	-0.759	-1.814	-0.893

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2135	1.2083	1.3740	2.3933	3.2669	2.6990	2.6990
O2	1.2135		2.1954	2.2194	2.5896	3.6500	2.5963	2.5963
O3	1.2083	2.1954		2.1423	3.4519	4.1658	3.8066	3.8066
O4	1.3740	2.2194	2.1423		1.4463	2.0236	2.0980	2.0980
C5	2.3933	2.5896	3.4519	1.4463		1.0910	1.0915	1.0915
H6	3.2669	3.6500	4.1658	2.0236	1.0910		1.7907	1.7907
H7	2.6990	2.5963	3.8066	2.0980	1.0915	1.7907		1.7862
H8	2.6990	2.5963	3.8066	2.0980	1.0915	1.7907	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	116.089	O2	N1	O3	130.053
O2	N1	O4	117.989	O3	N1	O4	111.958
O4	C5	H6	104.929	O4	C5	H7	110.741
O4	C5	H8	110.741	H6	C5	H7	110.265
H6	C5	H8	110.265	H7	C5	H8	109.813

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.407
2	O	-0.242
3	O	-0.218
4	O	-0.152
5	C	-0.176
6	H	0.124
7	H	0.129
8	H	0.129

	x	y	z	Total
	-0.508	-2.760	0.000	2.807
CHELPG
AIM
ESP

	x	y	z
x	5.578	0.370	0.000
y	0.370	7.347	0.000
z	0.000	0.000	3.647

<r²>	101.980
(<r²>)^1/2	10.099

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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