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	hartrees
Energy at 0K	-355.723035
Energy at 298.15K	-355.730731
HF Energy	-355.723035
Nuclear repulsion energy	246.225309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3036	4.65
2	A'	3008	2954	4.70
3	A'	2996	2942	5.11
4	A'	1512	1485	71.76
5	A'	1510	1482	58.69
6	A'	1495	1468	50.62
7	A'	1400	1375	21.70
8	A'	1326	1302	1.72
9	A'	1153	1132	149.97
10	A'	1114	1094	69.72
11	A'	1036	1017	50.78
12	A'	901	885	23.02
13	A'	815	800	135.06
14	A'	666	654	5.98
15	A'	510	501	0.03
16	A'	374	367	2.85
17	A'	221	217	0.35
18	A"	3099	3043	8.52
19	A"	3039	2985	8.81
20	A"	1485	1458	13.81
21	A"	1252	1229	0.33
22	A"	1146	1125	4.73
23	A"	831	816	4.85
24	A"	676	664	11.82
25	A"	255	251	0.43
26	A"	146	143	1.34
27	A"	74	73	0.01

Atom	x (Å)	y (Å)	z (Å)
N1	1.121	-0.336	0.000
O2	0.000	0.651	0.000
O3	2.240	0.198	0.000
O4	0.766	-1.540	0.000
C5	-1.265	-0.081	0.000
C6	-2.317	1.000	0.000
H7	-1.325	-0.729	0.893
H8	-1.325	-0.729	-0.893
H9	-3.322	0.546	0.000
H10	-2.214	1.635	0.895
H11	-2.214	1.635	-0.895

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4933	1.2401	1.2551	2.3993	3.6881	2.6326	2.6326	4.5297	3.9758	3.9758
O2	1.4933		2.2855	2.3211	1.4618	2.3432	2.1113	2.1113	3.3240	2.5830	2.5830
O3	1.2401	2.2855		2.2786	3.5163	4.6272	3.7899	3.7899	5.5733	4.7653	4.7653
O4	1.2551	2.3211	2.2786		2.5007	3.9946	2.4133	2.4133	4.5898	4.4457	4.4457
C5	2.3993	1.4618	3.5163	2.5007		1.5086	1.1048	1.1048	2.1508	2.1559	2.1559
C6	3.6881	2.3432	4.6272	3.9946	1.5086		2.1848	2.1848	1.1030	1.1022	1.1022
H7	2.6326	2.1113	3.7899	2.4133	1.1048	2.1848		1.7852	2.5328	2.5266	3.0950
H8	2.6326	2.1113	3.7899	2.4133	1.1048	2.1848	1.7852		2.5328	3.0950	2.5266
H9	4.5297	3.3240	5.5733	4.5898	2.1508	1.1030	2.5328	2.5328		1.7930	1.7930
H10	3.9758	2.5830	4.7653	4.4457	2.1559	1.1022	2.5266	3.0950	1.7930		1.7898
H11	3.9758	2.5830	4.7653	4.4457	2.1559	1.1022	3.0950	2.5266	1.7930	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	108.558	O2	N1	O3	113.143
O2	N1	O4	114.966	O2	C5	C6	104.142
O2	C5	H7	109.914	O2	C5	H8	109.914
O3	N1	O4	131.890	C5	C6	H9	109.908
C5	C6	H10	110.363	C5	C6	H11	110.363
C6	C5	H7	112.526	C6	C5	H8	112.526
H7	C5	H8	107.785	H9	C6	H10	108.795
H9	C6	H11	108.795	H10	C6	H11	108.573

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

using model chemistry: LSDA/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	0.451
2	O	-0.274
3	O	-0.236
4	O	-0.243
5	C	-0.242
6	C	-0.663
7	H	0.244
8	H	0.244
9	H	0.232
10	H	0.243
11	H	0.243

	x	y	z	Total
	-2.841	0.043	0.000	2.842
CHELPG
AIM
ESP

	x	y	z
x	8.335	-0.325	0.000
y	-0.325	5.688	0.000
z	0.000	0.000	3.633

<r²>	180.961
(<r²>)^1/2	13.452

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

using model chemistry: LSDA/3-21G*

States and conformations

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