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	hartrees
Energy at 0K	-359.172066
Energy at 298.15K	-359.179952
HF Energy	-358.831748
Nuclear repulsion energy	250.126170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3014	15.19
2	A'	3116	2956	10.58
3	A'	3100	2941	11.13
4	A'	1742	1652	296.78
5	A'	1566	1486	3.02
6	A'	1547	1467	5.70
7	A'	1466	1390	3.79
8	A'	1426	1352	6.41
9	A'	1316	1248	259.72
10	A'	1167	1106	18.17
11	A'	1058	1003	59.81
12	A'	942	893	61.65
13	A'	870	825	206.21
14	A'	708	672	16.01
15	A'	566	537	0.82
16	A'	380	360	0.58
17	A'	228	217	0.52
18	A"	3193	3028	27.29
19	A"	3167	3004	5.35
20	A"	1536	1456	6.54
21	A"	1313	1246	0.31
22	A"	1208	1145	4.59
23	A"	843	799	0.27
24	A"	757	718	15.18
25	A"	263	250	0.48
26	A"	132	125	1.11
27	A"	89	84	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	1.105	-0.315	0.000
O2	0.000	0.568	0.000
O3	2.169	0.266	0.000
O4	0.869	-1.513	0.000
C5	-1.282	-0.110	0.000
C6	-2.317	0.997	0.000
H7	-1.352	-0.743	0.887
H8	-1.352	-0.743	-0.887
H9	-3.316	0.555	0.000
H10	-2.215	1.625	0.887
H11	-2.215	1.625	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4141	1.2129	1.2208	2.3952	3.6642	2.6468	2.6468	4.5059	3.9458	3.9458
O2	1.4141		2.1903	2.2550	1.4499	2.3560	2.0815	2.0815	3.3165	2.6096	2.6096
O3	1.2129	2.1903		2.2032	3.4715	4.5452	3.7690	3.7690	5.4935	4.6750	4.6750
O4	1.2208	2.2550	2.2032		2.5682	4.0557	2.5128	2.5128	4.6688	4.4882	4.4882
C5	2.3952	1.4499	3.4715	2.5682		1.5151	1.0917	1.0917	2.1406	2.1602	2.1602
C6	3.6642	2.3560	4.5452	4.0557	1.5151		2.1778	2.1778	1.0930	1.0915	1.0915
H7	2.6468	2.0815	3.7690	2.5128	1.0917	2.1778		1.7732	2.5158	2.5199	3.0815
H8	2.6468	2.0815	3.7690	2.5128	1.0917	2.1778	1.7732		2.5158	3.0815	2.5199
H9	4.5059	3.3165	5.4935	4.6688	2.1406	1.0930	2.5158	2.5158		1.7731	1.7731
H10	3.9458	2.6096	4.6750	4.4882	2.1602	1.0915	2.5199	3.0815	1.7731		1.7740
H11	3.9458	2.6096	4.6750	4.4882	2.1602	1.0915	3.0815	2.5199	1.7731	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.501	O2	N1	O3	112.752
O2	N1	O4	117.516	O2	C5	C6	105.215
O2	C5	H7	109.152	O2	C5	H8	109.152
O3	N1	O4	129.731	C5	C6	H9	109.252
C5	C6	H10	110.887	C5	C6	H11	110.887
C6	C5	H7	112.301	C6	C5	H8	112.301
H7	C5	H8	108.613	H9	C6	H10	108.522
H9	C6	H11	108.522	H10	C6	H11	108.708

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

using model chemistry: B2PLYP=FULL/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C2H5NO3 (Nitric acid, ethyl ester)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

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