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	hartrees
Energy at 0K	-359.123744
Energy at 298.15K	-359.131724
HF Energy	-359.123744
Nuclear repulsion energy	252.431490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3027	12.07
2	A'	3104	2958	10.34
3	A'	3091	2946	9.98
4	A'	1821	1736	381.70
5	A'	1545	1472	2.27
6	A'	1524	1452	5.66
7	A'	1455	1387	22.33
8	A'	1430	1363	108.63
9	A'	1368	1304	166.95
10	A'	1168	1113	20.39
11	A'	1079	1028	73.05
12	A'	967	922	143.06
13	A'	918	875	107.82
14	A'	740	705	6.50
15	A'	590	562	1.70
16	A'	389	371	1.89
17	A'	231	220	0.41
18	A"	3185	3036	21.39
19	A"	3155	3007	6.07
20	A"	1512	1441	8.13
21	A"	1305	1244	0.50
22	A"	1193	1137	5.03
23	A"	832	793	0.04
24	A"	796	758	18.28
25	A"	262	250	0.40
26	A"	137	131	0.90
27	A"	88	83	0.37

Atom	x (Å)	y (Å)	z (Å)
N1	1.097	-0.294	0.000
O2	0.000	0.555	0.000
O3	2.144	0.293	0.000
O4	0.884	-1.483	0.000
C5	-1.266	-0.128	0.000
C6	-2.315	0.959	0.000
H7	-1.330	-0.766	0.887
H8	-1.330	-0.766	-0.887
H9	-3.309	0.501	0.000
H10	-2.226	1.591	0.888
H11	-2.226	1.591	-0.888

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3872	1.2000	1.2079	2.3686	3.6347	2.6269	2.6269	4.4774	3.9218	3.9218
O2	1.3872		2.1598	2.2214	1.4385	2.3498	2.0737	2.0737	3.3096	2.6104	2.6104
O3	1.2000	2.1598		2.1773	3.4355	4.5081	3.7384	3.7384	5.4569	4.6437	4.6437
O4	1.2079	2.2214	2.1773		2.5409	4.0242	2.4906	2.4906	4.6389	4.4614	4.4614
C5	2.3686	1.4385	3.4355	2.5409		1.5108	1.0942	1.0942	2.1382	2.1599	2.1599
C6	3.6347	2.3498	4.5081	4.0242	1.5108		2.1750	2.1750	1.0944	1.0936	1.0936
H7	2.6269	2.0737	3.7384	2.4906	1.0942	2.1750		1.7743	2.5118	2.5208	3.0832
H8	2.6269	2.0737	3.7384	2.4906	1.0942	2.1750	1.7743		2.5118	3.0832	2.5208
H9	4.4774	3.3096	5.4569	4.6389	2.1382	1.0944	2.5118	2.5118		1.7747	1.7747
H10	3.9218	2.6104	4.6437	4.4614	2.1599	1.0936	2.5208	3.0832	1.7747		1.7762
H11	3.9218	2.6104	4.6437	4.4614	2.1599	1.0936	3.0832	2.5208	1.7747	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.900	O2	N1	O3	112.987
O2	N1	O4	117.573	O2	C5	C6	105.615
O2	C5	H7	109.172	O2	C5	H8	109.172
O3	N1	O4	129.440	C5	C6	H9	109.276
C5	C6	H10	111.041	C5	C6	H11	111.041
C6	C5	H7	112.230	C6	C5	H8	112.230
H7	C5	H8	108.338	H9	C6	H10	108.403
H9	C6	H11	108.403	H10	C6	H11	108.599

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	0.776
2	O	-0.380
3	O	-0.367
4	O	-0.381
5	C	-0.097
6	C	-0.551
7	H	0.201
8	H	0.201
9	H	0.193
10	H	0.202
11	H	0.202

	x	y	z	Total
	-3.470	0.246	0.000	3.479
CHELPG
AIM
ESP

	x	y	z
x	7.857	-0.099	0.000
y	-0.099	6.028	0.000
z	0.000	0.000	4.182

<r²>	176.092
(<r²>)^1/2	13.270

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)