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	hartrees
Energy at 0K	-359.313472
Energy at 298.15K	-359.321371
HF Energy	-358.923524
Nuclear repulsion energy	250.714728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3153	20.66
2	A'	3097	3097	12.86
3	A'	3078	3078	14.72
4	A'	1732	1732	339.16
5	A'	1555	1555	4.20
6	A'	1532	1532	6.38
7	A'	1452	1452	4.57
8	A'	1421	1421	8.43
9	A'	1308	1308	259.76
10	A'	1161	1161	17.64
11	A'	1051	1051	57.53
12	A'	938	938	47.56
13	A'	868	868	237.51
14	A'	711	711	36.99
15	A'	570	570	0.59
16	A'	378	378	0.19
17	A'	228	228	0.49
18	A"	3168	3168	37.77
19	A"	3143	3143	3.11
20	A"	1519	1519	8.65
21	A"	1319	1319	0.58
22	A"	1203	1203	4.50
23	A"	838	838	0.13
24	A"	764	764	14.53
25	A"	261	261	0.53
26	A"	129	129	1.28
27	A"	90	90	0.33

Atom	x (Å)	y (Å)	z (Å)
N1	1.108	-0.321	0.000
O2	0.000	0.565	0.000
O3	2.163	0.256	0.000
O4	0.871	-1.509	0.000
C5	-1.282	-0.105	0.000
C6	-2.313	1.004	0.000
H7	-1.356	-0.737	0.886
H8	-1.356	-0.737	-0.886
H9	-3.314	0.569	0.000
H10	-2.211	1.631	0.885
H11	-2.211	1.631	-0.885

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4185	1.2025	1.2118	2.3999	3.6684	2.6508	2.6508	4.5105	3.9505	3.9505
O2	1.4185		2.1847	2.2500	1.4469	2.3544	2.0779	2.0779	3.3142	2.6091	2.6091
O3	1.2025	2.1847		2.1875	3.4640	4.5379	3.7618	3.7618	5.4858	4.6692	4.6692
O4	1.2118	2.2500	2.1875		2.5710	4.0563	2.5181	2.5181	4.6726	4.4881	4.4881
C5	2.3999	1.4469	3.4640	2.5710		1.5136	1.0903	1.0903	2.1404	2.1584	2.1584
C6	3.6684	2.3544	4.5379	4.0563	1.5136		2.1745	2.1745	1.0914	1.0898	1.0898
H7	2.6508	2.0779	3.7618	2.5181	1.0903	2.1745		1.7710	2.5144	2.5173	3.0776
H8	2.6508	2.0779	3.7618	2.5181	1.0903	2.1745	1.7710		2.5144	3.0776	2.5173
H9	4.5105	3.3142	5.4858	4.6726	2.1404	1.0914	2.5144	2.5144		1.7692	1.7692
H10	3.9505	2.6091	4.6692	4.4881	2.1584	1.0898	2.5173	3.0776	1.7692		1.7701
H11	3.9505	2.6091	4.6692	4.4881	2.1584	1.0898	3.0776	2.5173	1.7692	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.755	O2	N1	O3	112.665
O2	N1	O4	117.394	O2	C5	C6	105.340
O2	C5	H7	109.156	O2	C5	H8	109.156
O3	N1	O4	129.941	C5	C6	H9	109.438
C5	C6	H10	110.958	C5	C6	H11	110.958
C6	C5	H7	112.232	C6	C5	H8	112.232
H7	C5	H8	108.621	H9	C6	H10	108.406
H9	C6	H11	108.406	H10	C6	H11	108.601

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

using model chemistry: B2PLYP=FULL/6-311G*

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

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