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	hartrees
Energy at 0K	-358.980479
Energy at 298.15K	-358.988247
HF Energy	-358.980479
Nuclear repulsion energy	247.442228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3039	11.51
2	A'	3112	2974	5.74
3	A'	3088	2952	9.95
4	A'	1645	1573	284.95
5	A'	1556	1487	7.41
6	A'	1543	1475	10.97
7	A'	1466	1401	13.32
8	A'	1415	1353	2.44
9	A'	1268	1212	221.43
10	A'	1164	1112	14.12
11	A'	1058	1011	49.36
12	A'	922	881	66.40
13	A'	843	805	186.63
14	A'	693	662	21.01
15	A'	549	525	1.51
16	A'	370	354	1.28
17	A'	216	207	0.64
18	A"	3197	3056	21.99
19	A"	3170	3030	2.48
20	A"	1529	1462	11.46
21	A"	1305	1247	0.01
22	A"	1196	1143	6.67
23	A"	852	814	2.02
24	A"	732	699	13.74
25	A"	245	234	0.66
26	A"	127	121	2.32
27	A"	72	69	0.36

Atom	x (Å)	y (Å)	z (Å)
N1	1.114	-0.327	0.000
O2	0.000	0.577	0.000
O3	2.200	0.242	0.000
O4	0.863	-1.540	0.000
C5	-1.312	-0.097	0.000
C6	-2.320	1.029	0.000
H7	-1.381	-0.729	0.889
H8	-1.381	-0.729	-0.889
H9	-3.332	0.611	0.000
H10	-2.205	1.657	0.887
H11	-2.205	1.657	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4346	1.2265	1.2392	2.4368	3.6919	2.6790	2.6790	4.5436	3.9672	3.9672
O2	1.4346		2.2255	2.2866	1.4754	2.3637	2.0987	2.0987	3.3321	2.6108	2.6108
O3	1.2265	2.2255		2.2287	3.5287	4.5882	3.8157	3.8157	5.5443	4.7113	4.7113
O4	1.2392	2.2866	2.2287		2.6101	4.0905	2.5463	2.5463	4.7143	4.5190	4.5190
C5	2.4368	1.4754	3.5287	2.6101		1.5114	1.0930	1.0930	2.1404	2.1590	2.1590
C6	3.6919	2.3637	4.5882	4.0905	1.5114		2.1825	2.1825	1.0946	1.0929	1.0929
H7	2.6790	2.0987	3.8157	2.5463	1.0930	2.1825		1.7783	2.5284	2.5242	3.0866
H8	2.6790	2.0987	3.8157	2.5463	1.0930	2.1825	1.7783		2.5284	3.0866	2.5242
H9	4.5436	3.3321	5.5443	4.7143	2.1404	1.0946	2.5284	2.5284		1.7746	1.7746
H10	3.9672	2.6108	4.7113	4.5190	2.1590	1.0929	2.5242	3.0866	1.7746		1.7746
H11	3.9672	2.6108	4.7113	4.5190	2.1590	1.0929	3.0866	2.5242	1.7746	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.727	O2	N1	O3	113.275
O2	N1	O4	117.380	O2	C5	C6	104.622
O2	C5	H7	108.686	O2	C5	H8	108.686
O3	N1	O4	129.345	C5	C6	H9	109.394
C5	C6	H10	110.975	C5	C6	H11	110.975
C6	C5	H7	112.877	C6	C5	H8	112.877
H7	C5	H8	108.881	H9	C6	H10	108.431
H9	C6	H11	108.431	H10	C6	H11	108.561

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

using model chemistry: PBE1PBE/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	0.457
2	O	-0.353
3	O	-0.243
4	O	-0.268
5	C	-0.091
6	C	-0.513
7	H	0.211
8	H	0.211
9	H	0.187
10	H	0.201
11	H	0.201

	x	y	z	Total
	-3.846	0.199	0.000	3.851
CHELPG
AIM
ESP

	x	y	z
x	8.210	-0.111	0.000
y	-0.111	6.121	0.000
z	0.000	0.000	3.836

<r²>	182.311
(<r²>)^1/2	13.502

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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