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	hartrees
Energy at 0K	-359.166708
Energy at 298.15K	-359.174402
HF Energy	-359.166708
Nuclear repulsion energy	249.004432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3045	11.04
2	A'	2993	2962	11.56
3	A'	2979	2948	13.07
4	A'	1721	1703	303.62
5	A'	1467	1452	2.47
6	A'	1445	1431	5.30
7	A'	1361	1347	4.25
8	A'	1346	1332	49.41
9	A'	1282	1269	188.26
10	A'	1108	1096	13.56
11	A'	1018	1007	35.89
12	A'	889	880	13.06
13	A'	820	811	216.46
14	A'	668	661	47.34
15	A'	544	539	0.88
16	A'	358	354	0.17
17	A'	216	213	0.55
18	A"	3082	3051	16.99
19	A"	3026	2995	11.87
20	A"	1434	1419	5.94
21	A"	1236	1223	0.48
22	A"	1137	1126	3.59
23	A"	791	783	0.47
24	A"	743	736	10.54
25	A"	246	244	0.36
26	A"	136	135	0.73
27	A"	70	69	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	1.118	-0.332	0.000
O2	0.000	0.586	0.000
O3	2.182	0.243	0.000
O4	0.858	-1.521	0.000
C5	-1.277	-0.091	0.000
C6	-2.329	1.007	0.000
H7	-1.351	-0.736	0.892
H8	-1.351	-0.736	-0.892
H9	-3.331	0.550	0.000
H10	-2.237	1.643	0.893
H11	-2.237	1.643	-0.893

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4468	1.2090	1.2170	2.4078	3.6986	2.6567	2.6567	4.5362	3.9947	3.9947
O2	1.4468		2.2084	2.2750	1.4457	2.3672	2.0902	2.0902	3.3314	2.6307	2.6307
O3	1.2090	2.2084		2.2053	3.4752	4.5753	3.7731	3.7731	5.5215	4.7205	4.7205
O4	1.2170	2.2750	2.2053		2.5702	4.0686	2.5091	2.5091	4.6738	4.5156	4.5156
C5	2.4078	1.4457	3.4752	2.5702		1.5208	1.1033	1.1033	2.1517	2.1740	2.1740
C6	3.6986	2.3672	4.5753	4.0686	1.5208		2.1888	2.1888	1.1011	1.1004	1.1004
H7	2.6567	2.0902	3.7731	2.5091	1.1033	2.1888		1.7848	2.5241	2.5383	3.1036
H8	2.6567	2.0902	3.7731	2.5091	1.1033	2.1888	1.7848		2.5241	3.1036	2.5383
H9	4.5362	3.3314	5.5215	4.6738	2.1517	1.1011	2.5241	2.5241		1.7857	1.7857
H10	3.9947	2.6307	4.7205	4.5156	2.1740	1.1004	2.5383	3.1036	1.7857		1.7868
H11	3.9947	2.6307	4.7205	4.5156	2.1740	1.1004	3.1036	2.5383	1.7857	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	112.698	O2	N1	O3	112.211
O2	N1	O4	117.048	O2	C5	C6	105.843
O2	C5	H7	109.436	O2	C5	H8	109.436
O3	N1	O4	130.741	C5	C6	H9	109.262
C5	C6	H10	111.056	C5	C6	H11	111.056
C6	C5	H7	112.060	C6	C5	H8	112.060
H7	C5	H8	107.963	H9	C6	H10	108.416
H9	C6	H11	108.416	H10	C6	H11	108.559

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

using model chemistry: PBEPBE/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	0.718
2	O	-0.272
3	O	-0.334
4	O	-0.334
5	C	-0.071
6	C	-0.431
7	H	0.139
8	H	0.139
9	H	0.145
10	H	0.151
11	H	0.151

	x	y	z	Total
	-2.983	0.245	0.000	2.993
CHELPG
AIM
ESP

	x	y	z
x	9.012	-0.455	0.000
y	-0.455	6.570	0.000
z	0.000	0.000	4.725

<r²>	180.113
(<r²>)^1/2	13.421

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

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

States and conformations

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