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	hartrees
Energy at 0K	-318.079654
Energy at 298.15K	-318.085243
HF Energy	-318.079654
Nuclear repulsion energy	183.299985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3082	2.41
2	A'	3094	2981	7.22
3	A'	1563	1506	16.43
4	A'	1493	1438	102.05
5	A'	1473	1419	84.58
6	A'	1163	1120	89.01
7	A'	1154	1112	108.21
8	A'	996	960	78.87
9	A'	835	804	85.14
10	A'	636	612	4.04
11	A'	538	518	1.47
12	A'	339	327	4.69
13	A"	3184	3067	12.63
14	A"	1535	1479	13.81
15	A"	1161	1118	0.01
16	A"	689	664	17.01
17	A"	213	205	1.29
18	A"	147	141	3.43

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.634	0.000
O2	-1.247	0.516	0.000
O3	0.720	1.644	0.000
O4	0.771	-0.624	0.000
C5	-0.152	-1.765	0.000
H6	0.524	-2.620	0.000
H7	-0.780	-1.764	0.892
H8	-0.780	-1.764	-0.892

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2528	1.2402	1.4754	2.4037	3.2966	2.6748	2.6748
O2	1.2528		2.2675	2.3179	2.5299	3.6021	2.4922	2.4922
O3	1.2402	2.2675		2.2685	3.5186	4.2691	3.8287	3.8287
O4	1.4754	2.3179	2.2685		1.4678	2.0119	2.1219	2.1219
C5	2.4037	2.5299	3.5186	1.4678		1.0909	1.0912	1.0912
H6	3.2966	3.6021	4.2691	2.0119	1.0909		1.7978	1.7978
H7	2.6748	2.4922	3.8287	2.1219	1.0912	1.7978		1.7847
H8	2.6748	2.4922	3.8287	2.1219	1.0912	1.7978	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	109.509	O2	N1	O3	130.884
O2	N1	O4	116.095	O3	N1	O4	113.021
O4	C5	H6	102.691	O4	C5	H7	111.180
O4	C5	H8	111.180	H6	C5	H7	110.957
H6	C5	H8	110.957	H7	C5	H8	109.728

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

using model chemistry: HSEh1PBE/3-21G

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	0.529
2	O	-0.286
3	O	-0.266
4	O	-0.319
5	C	-0.409
6	H	0.255
7	H	0.248
8	H	0.248

	x	y	z	Total
	-0.642	-2.910	0.000	2.980
CHELPG
AIM
ESP

	x	y	z
x	4.244	0.425	0.000
y	0.425	5.792	0.000
z	0.000	0.000	2.148

<r²>	103.473
(<r²>)^1/2	10.172

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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