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	hartrees
Energy at 0K	-359.539171
Energy at 298.15K	-359.547043
HF Energy	-359.539171
Nuclear repulsion energy	251.059389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3019	14.51
2	A'	3060	2953	11.68
3	A'	3052	2946	11.18
4	A'	1745	1684	360.28
5	A'	1520	1467	2.32
6	A'	1496	1444	4.98
7	A'	1418	1368	1.66
8	A'	1401	1352	33.09
9	A'	1330	1283	222.64
10	A'	1142	1102	13.60
11	A'	1037	1001	54.70
12	A'	928	895	79.16
13	A'	885	854	177.99
14	A'	714	689	18.09
15	A'	572	552	1.36
16	A'	377	364	0.67
17	A'	225	217	0.46
18	A"	3137	3027	24.86
19	A"	3105	2996	5.63
20	A"	1484	1432	5.36
21	A"	1284	1239	0.75
22	A"	1181	1140	4.02
23	A"	820	791	0.02
24	A"	783	756	13.93
25	A"	251	243	0.39
26	A"	133	128	0.73
27	A"	80	78	0.32

Atom	x (Å)	y (Å)	z (Å)
N1	1.108	-0.307	0.000
O2	0.000	0.562	0.000
O3	2.158	0.278	0.000
O4	0.885	-1.495	0.000
C5	-1.276	-0.117	0.000
C6	-2.327	0.978	0.000
H7	-1.344	-0.754	0.886
H8	-1.344	-0.754	-0.886
H9	-3.321	0.522	0.000
H10	-2.236	1.609	0.888
H11	-2.236	1.609	-0.888

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4082	1.2009	1.2093	2.3920	3.6681	2.6461	2.6461	4.5068	3.9550	3.9550
O2	1.4082		2.1761	2.2394	1.4455	2.3642	2.0794	2.0794	3.3216	2.6236	2.6236
O3	1.2009	2.1761		2.1822	3.4562	4.5391	3.7567	3.7567	5.4844	4.6755	4.6755
O4	1.2093	2.2394	2.1822		2.5632	4.0544	2.5111	2.5111	4.6655	4.4907	4.4907
C5	2.3920	1.4455	3.4562	2.5632		1.5182	1.0936	1.0936	2.1430	2.1656	2.1656
C6	3.6681	2.3642	4.5391	4.0544	1.5182		2.1800	2.1800	1.0937	1.0929	1.0929
H7	2.6461	2.0794	3.7567	2.5111	1.0936	2.1800		1.7728	2.5148	2.5259	3.0866
H8	2.6461	2.0794	3.7567	2.5111	1.0936	2.1800	1.7728		2.5148	3.0866	2.5259
H9	4.5068	3.3216	5.4844	4.6655	2.1430	1.0937	2.5148	2.5148		1.7743	1.7743
H10	3.9550	2.6236	4.6755	4.4907	2.1656	1.0929	2.5259	3.0866	1.7743		1.7751
H11	3.9550	2.6236	4.6755	4.4907	2.1656	1.0929	3.0866	2.5259	1.7743	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.906	O2	N1	O3	112.799
O2	N1	O4	117.441	O2	C5	C6	105.801
O2	C5	H7	109.183	O2	C5	H8	109.183
O3	N1	O4	129.760	C5	C6	H9	109.189
C5	C6	H10	111.019	C5	C6	H11	111.019
C6	C5	H7	112.149	C6	C5	H8	112.149
H7	C5	H8	108.299	H9	C6	H10	108.472
H9	C6	H11	108.472	H10	C6	H11	108.599

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.763
2	O	-0.298
3	O	-0.356
4	O	-0.362
5	C	-0.033
6	C	-0.397
7	H	0.133
8	H	0.133
9	H	0.134
10	H	0.142
11	H	0.142

	x	y	z	Total
	-3.290	0.277	0.000	3.302
CHELPG
AIM
ESP

	x	y	z
x	8.438	-0.268	0.000
y	-0.268	6.348	0.000
z	0.000	0.000	4.602

<r²>	178.063
(<r²>)^1/2	13.344

All results from a given calculation for C2H5NO3 (Nitric acid, ethyl ester)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)