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	hartrees
Energy at 0K	-359.138117
Energy at 298.15K	-359.145816
HF Energy	-359.138117
Nuclear repulsion energy	248.146189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3033	13.30
2	A'	3005	2955	12.23
3	A'	2996	2946	13.49
4	A'	1725	1697	297.06
5	A'	1496	1472	2.85
6	A'	1478	1454	6.00
7	A'	1393	1370	0.83
8	A'	1363	1341	37.38
9	A'	1289	1268	221.82
10	A'	1120	1101	17.25
11	A'	1021	1004	35.77
12	A'	896	881	12.98
13	A'	815	802	221.34
14	A'	663	652	48.98
15	A'	539	531	1.14
16	A'	357	351	0.26
17	A'	216	213	0.62
18	A"	3092	3041	20.36
19	A"	3042	2992	13.75
20	A"	1467	1443	7.52
21	A"	1253	1233	0.14
22	A"	1150	1131	4.13
23	A"	806	793	0.84
24	A"	726	714	12.52
25	A"	255	251	0.41
26	A"	136	134	0.99
27	A"	81	80	0.15

Atom	x (Å)	y (Å)	z (Å)
N1	1.119	-0.340	0.000
O2	0.000	0.586	0.000
O3	2.190	0.233	0.000
O4	0.855	-1.534	0.000
C5	-1.286	-0.084	0.000
C6	-2.326	1.025	0.000
H7	-1.365	-0.727	0.894
H8	-1.365	-0.727	-0.894
H9	-3.335	0.579	0.000
H10	-2.228	1.661	0.895
H11	-2.228	1.661	-0.895

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4525	1.2150	1.2230	2.4181	3.7059	2.6676	2.6676	4.5472	4.0002	4.0002
O2	1.4525		2.2184	2.2865	1.4502	2.3675	2.0944	2.0944	3.3347	2.6301	2.6301
O3	1.2150	2.2184		2.2150	3.4903	4.5855	3.7891	3.7891	5.5355	4.7281	4.7281
O4	1.2230	2.2865	2.2150		2.5855	4.0832	2.5254	2.5254	4.6923	4.5289	4.5289
C5	2.4181	1.4502	3.4903	2.5855		1.5213	1.1039	1.1039	2.1535	2.1755	2.1755
C6	3.7059	2.3675	4.5855	4.0832	1.5213		2.1898	2.1898	1.1027	1.1017	1.1017
H7	2.6676	2.0944	3.7891	2.5254	1.1039	2.1898		1.7882	2.5270	2.5389	3.1057
H8	2.6676	2.0944	3.7891	2.5254	1.1039	2.1898	1.7882		2.5270	3.1057	2.5389
H9	4.5472	3.3347	5.5355	4.6923	2.1535	1.1027	2.5270	2.5270		1.7878	1.7878
H10	4.0002	2.6301	4.7281	4.5289	2.1755	1.1017	2.5389	3.1057	1.7878		1.7892
H11	4.0002	2.6301	4.7281	4.5289	2.1755	1.1017	3.1057	2.5389	1.7878	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	112.826	O2	N1	O3	112.225
O2	N1	O4	117.171	O2	C5	C6	105.615
O2	C5	H7	109.425	O2	C5	H8	109.425
O3	N1	O4	130.603	C5	C6	H9	109.273
C5	C6	H10	111.062	C5	C6	H11	111.062
C6	C5	H7	112.074	C6	C5	H8	112.074
H7	C5	H8	108.176	H9	C6	H10	108.390
H9	C6	H11	108.390	H10	C6	H11	108.584

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

using model chemistry: PBEPBEultrafine/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
	-3.090	0.222	0.000	3.098
CHELPG
AIM
ESP

	x	y	z
x	8.656	-0.363	0.000
y	-0.363	6.319	0.000
z	0.000	0.000	4.295

<r²>	181.204
(<r²>)^1/2	13.461

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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