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	hartrees
Energy at 0K	-359.138107
Energy at 298.15K	-359.145783
HF Energy	-359.138107
Nuclear repulsion energy	248.144965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3039	13.31
2	A'	3004	2961	12.22
3	A'	2995	2952	13.56
4	A'	1726	1701	296.99
5	A'	1496	1475	2.80
6	A'	1478	1456	6.10
7	A'	1391	1371	0.63
8	A'	1362	1342	39.91
9	A'	1289	1271	219.67
10	A'	1120	1104	17.07
11	A'	1021	1006	35.63
12	A'	896	883	12.90
13	A'	815	803	221.21
14	A'	663	654	49.22
15	A'	539	531	1.13
16	A'	357	352	0.26
17	A'	215	212	0.60
18	A"	3092	3047	20.45
19	A"	3042	2998	13.74
20	A"	1467	1446	7.52
21	A"	1253	1235	0.16
22	A"	1149	1133	4.09
23	A"	804	793	0.83
24	A"	726	716	12.54
25	A"	256	252	0.40
26	A"	136	134	0.97
27	A"	70	69	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	1.119	-0.339	0.000
O2	0.000	0.587	0.000
O3	2.190	0.234	0.000
O4	0.855	-1.534	0.000
C5	-1.285	-0.085	0.000
C6	-2.327	1.024	0.000
H7	-1.364	-0.727	0.894
H8	-1.364	-0.727	-0.894
H9	-3.335	0.576	0.000
H10	-2.230	1.659	0.895
H11	-2.230	1.659	-0.895

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4527	1.2150	1.2229	2.4178	3.7061	2.6670	2.6670	4.5470	4.0010	4.0010
O2	1.4527		2.2186	2.2865	1.4503	2.3679	2.0944	2.0944	3.3349	2.6309	2.6309
O3	1.2150	2.2186		2.2149	3.4902	4.5861	3.7886	3.7886	5.5358	4.7294	4.7294
O4	1.2229	2.2865	2.2149		2.5850	4.0828	2.5244	2.5244	4.6912	4.5290	4.5290
C5	2.4178	1.4503	3.4902	2.5850		1.5212	1.1040	1.1040	2.1533	2.1756	2.1756
C6	3.7061	2.3679	4.5861	4.0828	1.5212		2.1898	2.1898	1.1027	1.1017	1.1017
H7	2.6670	2.0944	3.7886	2.5244	1.1040	2.1898		1.7881	2.5267	2.5391	3.1058
H8	2.6670	2.0944	3.7886	2.5244	1.1040	2.1898	1.7881		2.5267	3.1058	2.5391
H9	4.5470	3.3349	5.5358	4.6912	2.1533	1.1027	2.5267	2.5267		1.7877	1.7877
H10	4.0010	2.6309	4.7294	4.5290	2.1756	1.1017	2.5391	3.1058	1.7877		1.7892
H11	4.0010	2.6309	4.7294	4.5290	2.1756	1.1017	3.1058	2.5391	1.7877	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	112.794	O2	N1	O3	112.228
O2	N1	O4	117.169	O2	C5	C6	105.643
O2	C5	H7	109.416	O2	C5	H8	109.416
O3	N1	O4	130.603	C5	C6	H9	109.263
C5	C6	H10	111.076	C5	C6	H11	111.076
C6	C5	H7	112.076	C6	C5	H8	112.076
H7	C5	H8	108.161	H9	C6	H10	108.381
H9	C6	H11	108.381	H10	C6	H11	108.585

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

using model chemistry: PBEPBE/6-31G*

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	0.683
2	O	-0.341
3	O	-0.325
4	O	-0.335
5	C	-0.083
6	C	-0.510
7	H	0.180
8	H	0.180
9	H	0.178
10	H	0.187
11	H	0.187

	x	y	z	Total
	-3.089	0.220	0.000	3.097
CHELPG
AIM
ESP

	x	y	z
x	8.657	-0.363	0.000
y	-0.363	6.319	0.000
z	0.000	0.000	4.295

<r²>	181.209
(<r²>)^1/2	13.461

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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