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	hartrees
Energy at 0K	-359.161200
Energy at 298.15K	-359.169158
HF Energy	-359.161200
Nuclear repulsion energy	252.380968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3027	11.73
2	A'	3091	2950	11.11
3	A'	3084	2943	9.76
4	A'	1817	1734	381.86
5	A'	1530	1460	1.86
6	A'	1508	1439	5.62
7	A'	1445	1379	43.12
8	A'	1418	1353	105.39
9	A'	1359	1297	146.31
10	A'	1160	1107	18.72
11	A'	1072	1023	71.05
12	A'	960	916	147.92
13	A'	913	871	108.28
14	A'	737	704	7.72
15	A'	588	561	1.62
16	A'	388	371	1.81
17	A'	231	221	0.42
18	A"	3180	3035	19.66
19	A"	3144	3001	7.66
20	A"	1495	1426	7.52
21	A"	1295	1235	0.58
22	A"	1185	1131	4.91
23	A"	826	788	0.02
24	A"	794	758	18.22
25	A"	261	249	0.41
26	A"	137	131	0.88
27	A"	84	81	0.40

Atom	x (Å)	y (Å)	z (Å)
N1	1.098	-0.293	0.000
O2	0.000	0.557	0.000
O3	2.145	0.294	0.000
O4	0.884	-1.482	0.000
C5	-1.266	-0.129	0.000
C6	-2.316	0.956	0.000
H7	-1.329	-0.767	0.886
H8	-1.329	-0.767	-0.886
H9	-3.309	0.498	0.000
H10	-2.228	1.588	0.887
H11	-2.228	1.588	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3885	1.2000	1.2081	2.3700	3.6358	2.6271	2.6271	4.4774	3.9230	3.9230
O2	1.3885		2.1611	2.2222	1.4399	2.3506	2.0747	2.0747	3.3094	2.6107	2.6107
O3	1.2000	2.1611		2.1776	3.4372	4.5103	3.7389	3.7389	5.4577	4.6464	4.6464
O4	1.2081	2.2222	2.1776		2.5407	4.0234	2.4890	2.4890	4.6368	4.4607	4.4607
C5	2.3700	1.4399	3.4372	2.5407		1.5099	1.0939	1.0939	2.1366	2.1585	2.1585
C6	3.6358	2.3506	4.5103	4.0234	1.5099		2.1746	2.1746	1.0933	1.0926	1.0926
H7	2.6271	2.0747	3.7389	2.4890	1.0939	2.1746		1.7724	2.5108	2.5205	3.0819
H8	2.6271	2.0747	3.7389	2.4890	1.0939	2.1746	1.7724		2.5108	3.0819	2.5205
H9	4.4774	3.3094	5.4577	4.6368	2.1366	1.0933	2.5108	2.5108		1.7728	1.7728
H10	3.9230	2.6107	4.6464	4.4607	2.1585	1.0926	2.5205	3.0819	1.7728		1.7744
H11	3.9230	2.6107	4.6464	4.4607	2.1585	1.0926	3.0819	2.5205	1.7728	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.835	O2	N1	O3	113.004
O2	N1	O4	117.532	O2	C5	C6	105.641
O2	C5	H7	109.170	O2	C5	H8	109.170
O3	N1	O4	129.463	C5	C6	H9	109.274
C5	C6	H10	111.057	C5	C6	H11	111.057
C6	C5	H7	112.282	C6	C5	H8	112.282
H7	C5	H8	108.213	H9	C6	H10	108.391
H9	C6	H11	108.391	H10	C6	H11	108.594

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

using model chemistry: HSEh1PBE/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	0.777
2	O	-0.389
3	O	-0.367
4	O	-0.383
5	C	-0.004
6	C	-0.422
7	H	0.159
8	H	0.159
9	H	0.150
10	H	0.160
11	H	0.160

	x	y	z	Total
	-3.469	0.246	0.000	3.477
CHELPG
AIM
ESP

	x	y	z
x	7.956	-0.108	0.000
y	-0.108	6.084	0.000
z	0.000	0.000	4.234

<r²>	176.144
(<r²>)^1/2	13.272

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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