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	hartrees
Energy at 0K	-318.286630
Energy at 298.15K	-318.292264
Nuclear repulsion energy	183.216355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3059	2.63
2	A'	3094	2960	6.83
3	A'	1560	1493	15.28
4	A'	1483	1419	40.23
5	A'	1465	1402	141.95
6	A'	1156	1106	35.49
7	A'	1148	1098	159.24
8	A'	987	945	76.95
9	A'	830	794	82.49
10	A'	628	601	3.63
11	A'	533	510	1.65
12	A'	351	336	4.35
13	A"	3183	3045	12.97
14	A"	1535	1468	13.33
15	A"	1155	1105	0.00
16	A"	680	651	16.19
17	A"	249	238	0.92
18	A"	147	141	3.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.634	0.000
O2	-1.248	0.507	0.000
O3	0.715	1.649	0.000
O4	0.777	-0.623	0.000
C5	-0.152	-1.762	0.000
H6	0.520	-2.618	0.000
H7	-0.779	-1.755	0.891
H8	-0.779	-1.755	-0.891

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2549	1.2417	1.4780	2.4004	3.2935	2.6660	2.6660
O2	1.2549		2.2717	2.3194	2.5191	3.5906	2.4756	2.4756
O3	1.2417	2.2717		2.2729	3.5193	4.2716	3.8227	3.8227
O4	1.4780	2.3194	2.2729		1.4700	2.0116	2.1207	2.1207
C5	2.4004	2.5191	3.5193	1.4700		1.0892	1.0895	1.0895
H6	3.2935	3.5906	4.2716	2.0116	1.0892		1.7967	1.7967
H7	2.6660	2.4756	3.8227	2.1207	1.0895	1.7967		1.7825
H8	2.6660	2.4756	3.8227	2.1207	1.0895	1.7967	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	109.032	O2	N1	O3	130.994
O2	N1	O4	115.906	O3	N1	O4	113.099
O4	C5	H6	102.615	O4	C5	H7	111.034
O4	C5	H8	111.034	H6	C5	H7	111.114
H6	C5	H8	111.114	H7	C5	H8	109.774

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

using model chemistry: B1B95/3-21G

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	0.515
2	O	-0.279
3	O	-0.260
4	O	-0.316
5	C	-0.393
6	H	0.249
7	H	0.243
8	H	0.243

	x	y	z	Total
	-0.643	-2.879	0.000	2.950
CHELPG
AIM
ESP

	x	y	z
x	4.251	0.426	0.000
y	0.426	5.831	0.000
z	0.000	0.000	2.150

<r²>	103.357
(<r²>)^1/2	10.166

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

using model chemistry: B1B95/3-21G

States and conformations

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