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	hartrees
Energy at 0K	-320.149021
Energy at 298.15K	-320.154564
HF Energy	-320.149021
Nuclear repulsion energy	186.704002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3050	6.43
2	A'	2989	2950	20.63
3	A'	1698	1676	388.37
4	A'	1469	1450	8.62
5	A'	1428	1410	14.81
6	A'	1290	1273	207.48
7	A'	1161	1146	0.47
8	A'	976	963	51.95
9	A'	812	802	167.88
10	A'	619	611	43.60
11	A'	517	510	38.72
12	A'	325	321	1.39
13	A"	3070	3030	19.38
14	A"	1444	1425	9.41
15	A"	1144	1129	0.52
16	A"	746	736	9.02
17	A"	197	195	1.27
18	A"	139	137	1.75

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.641	0.000
O2	-1.205	0.589	0.000
O3	0.746	1.578	0.000
O4	0.715	-0.630	0.000
C5	-0.164	-1.767	0.000
H6	0.521	-2.617	0.000
H7	-0.790	-1.783	0.896
H8	-0.790	-1.783	-0.896

	N1	O2	O3	O4	C5	H6	H7	H8
N1		1.2065	1.1980	1.4584	2.4135	3.2993	2.7020	2.7020
O2	1.2065		2.1873	2.2751	2.5764	3.6419	2.5698	2.5698
O3	1.1980	2.1873		2.2089	3.4671	4.2016	3.8024	3.8024
O4	1.4584	2.2751	2.2089		1.4373	1.9964	2.0967	2.0967
C5	2.4135	2.5764	3.4671	1.4373		1.0919	1.0931	1.0931
H6	3.2993	3.6419	4.2016	1.9964	1.0919		1.7938	1.7938
H7	2.7020	2.5698	3.8024	2.0967	1.0931	1.7938		1.7926
H8	2.7020	2.5698	3.8024	2.0967	1.0931	1.7938	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O4	C5	116.930	O2	N1	O3	129.862
O2	N1	O4	118.253	O3	N1	O4	111.885
O4	C5	H6	104.743	O4	C5	H7	110.720
O4	C5	H8	110.720	H6	C5	H7	110.274
H6	C5	H8	110.274	H7	C5	H8	110.007

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.850
2	O	-0.422
3	O	-0.429
4	O	-0.469
5	C	0.102
6	H	0.117
7	H	0.126
8	H	0.126

	x	y	z	Total
	-0.549	-2.817	0.000	2.870
CHELPG
AIM
ESP

	x	y	z
x	5.889	0.308	0.000
y	0.308	7.730	0.000
z	0.000	0.000	3.989

<r²>	101.857
(<r²>)^1/2	10.092

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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