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	hartrees
Energy at 0K	-319.897233
Energy at 298.15K	-319.902731
Nuclear repulsion energy	185.468409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3069	2.83
2	A'	2991	2957	16.13
3	A'	1702	1683	369.59
4	A'	1451	1434	8.69
5	A'	1405	1389	27.56
6	A'	1290	1275	206.05
7	A'	1141	1128	0.49
8	A'	986	974	53.74
9	A'	800	791	167.91
10	A'	623	616	35.41
11	A'	523	517	21.43
12	A'	319	315	2.16
13	A"	3082	3047	13.37
14	A"	1421	1405	11.48
15	A"	1125	1112	0.23
16	A"	723	714	9.32
17	A"	188	186	2.16
18	A"	140	139	1.56

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.637	0.000
O2	-1.222	0.578	0.000
O3	0.747	1.595	0.000
O4	0.723	-0.628	0.000
C5	-0.158	-1.770	0.000
H6	0.537	-2.621	0.000
H7	-0.788	-1.787	0.903
H8	-0.788	-1.787	-0.903

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2230	1.2146	1.4572	2.4115	3.3017	2.7039	2.7039
O2	1.2230		2.2155	2.2884	2.5771	3.6506	2.5682	2.5682
O3	1.2146	2.2155		2.2230	3.4837	4.2206	3.8219	3.8219
O4	1.4572	2.2884	2.2230		1.4419	2.0012	2.1076	2.1076
C5	2.4115	2.5771	3.4837	1.4419		1.0994	1.1011	1.1011
H6	3.3017	3.6506	4.2206	2.0012	1.0994		1.8078	1.8078
H7	2.7039	2.5682	3.8219	2.1076	1.1011	1.8078		1.8056
H8	2.7039	2.5682	3.8219	2.1076	1.1011	1.8078	1.8056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	112.572	O2	N1	O3	130.710
O2	N1	O4	116.994	O3	N1	O4	112.296
O4	C5	H6	103.070	O4	C5	H7	111.244
O4	C5	H8	111.244	H6	C5	H7	110.479
H6	C5	H8	110.479	H7	C5	H8	110.146

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

using model chemistry: PBEPBE/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	-0.128
2	O	-0.072
3	O	-0.040
4	O	-0.034
5	C	-0.290
6	H	0.186
7	H	0.189
8	H	0.189

	x	y	z	Total
	-0.566	-3.041	0.000	3.093
CHELPG
AIM
ESP

	x	y	z
x	5.773	0.317	0.000
y	0.317	7.447	0.000
z	0.000	0.000	3.665

<r²>	102.893
(<r²>)^1/2	10.144

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

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

States and conformations

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