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	hartrees
Energy at 0K	-359.185942
Energy at 298.15K	-359.193913
HF Energy	-359.185942
Nuclear repulsion energy	253.109115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3028	10.78
2	A'	3078	2948	11.19
3	A'	3073	2943	9.40
4	A'	1808	1731	386.15
5	A'	1518	1453	1.86
6	A'	1492	1429	5.03
7	A'	1433	1373	71.15
8	A'	1405	1345	69.92
9	A'	1353	1296	133.21
10	A'	1154	1105	17.12
11	A'	1072	1027	70.79
12	A'	960	919	160.54
13	A'	914	876	86.66
14	A'	742	711	7.67
15	A'	593	568	1.73
16	A'	388	372	1.64
17	A'	231	221	0.40
18	A"	3167	3033	18.16
19	A"	3129	2996	6.65
20	A"	1480	1417	6.51
21	A"	1287	1233	0.90
22	A"	1181	1131	4.21
23	A"	823	788	2.88
24	A"	808	774	12.07
25	A"	256	245	0.36
26	A"	137	132	0.67
27	A"	86	83	0.35

Atom	x (Å)	y (Å)	z (Å)
N1	1.098	-0.289	0.000
O2	0.000	0.556	0.000
O3	2.137	0.298	0.000
O4	0.887	-1.472	0.000
C5	-1.259	-0.132	0.000
C6	-2.318	0.945	0.000
H7	-1.320	-0.771	0.886
H8	-1.320	-0.771	-0.886
H9	-3.306	0.479	0.000
H10	-2.234	1.577	0.887
H11	-2.234	1.577	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3853	1.1940	1.2020	2.3623	3.6320	2.6202	2.6202	4.4708	3.9208	3.9208
O2	1.3853		2.1529	2.2135	1.4347	2.3504	2.0710	2.0710	3.3074	2.6119	2.6119
O3	1.1940	2.1529		2.1678	3.4237	4.5021	3.7263	3.7263	5.4469	4.6404	4.6404
O4	1.2020	2.2135	2.1678		2.5301	4.0142	2.4795	2.4795	4.6248	4.4528	4.4528
C5	2.3623	1.4347	3.4237	2.5301		1.5103	1.0941	1.0941	2.1364	2.1586	2.1586
C6	3.6320	2.3504	4.5021	4.0142	1.5103		2.1738	2.1738	1.0931	1.0927	1.0927
H7	2.6202	2.0710	3.7263	2.4795	1.0941	2.1738		1.7714	2.5081	2.5201	3.0812
H8	2.6202	2.0710	3.7263	2.4795	1.0941	2.1738	1.7714		2.5081	3.0812	2.5201
H9	4.4708	3.3074	5.4469	4.6248	2.1364	1.0931	2.5081	2.5081		1.7733	1.7733
H10	3.9208	2.6119	4.6404	4.4528	2.1586	1.0927	2.5201	3.0812	1.7733		1.7744
H11	3.9208	2.6119	4.6404	4.4528	2.1586	1.0927	3.0812	2.5201	1.7733	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.782	O2	N1	O3	112.954
O2	N1	O4	117.460	O2	C5	C6	105.870
O2	C5	H7	109.224	O2	C5	H8	109.224
O3	N1	O4	129.586	C5	C6	H9	109.243
C5	C6	H10	111.028	C5	C6	H11	111.028
C6	C5	H7	112.175	C6	C5	H8	112.175
H7	C5	H8	108.107	H9	C6	H10	108.445
H9	C6	H11	108.445	H10	C6	H11	108.578

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

using model chemistry: HSEh1PBE/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	0.857
2	O	-0.329
3	O	-0.393
4	O	-0.396
5	C	-0.080
6	C	-0.465
7	H	0.158
8	H	0.158
9	H	0.159
10	H	0.166
11	H	0.166

	x	y	z	Total
	-3.332	0.268	0.000	3.343
CHELPG
AIM
ESP

	x	y	z
x	8.263	-0.209	0.000
y	-0.209	6.286	0.000
z	0.000	0.000	4.606

<r²>	175.275
(<r²>)^1/2	13.239

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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