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	hartrees
Energy at 0K	-359.264332
Energy at 298.15K	-359.272245
HF Energy	-358.866598
Nuclear repulsion energy	251.236819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3025	11.99
2	A'	3095	2956	10.45
3	A'	3086	2947	9.76
4	A'	1740	1662	310.26
5	A'	1537	1468	3.19
6	A'	1515	1447	5.06
7	A'	1432	1367	0.77
8	A'	1407	1344	12.00
9	A'	1314	1255	239.11
10	A'	1153	1101	16.67
11	A'	1053	1006	61.65
12	A'	938	895	67.61
13	A'	877	838	189.05
14	A'	715	683	15.33
15	A'	573	547	0.89
16	A'	380	363	0.60
17	A'	228	218	0.47
18	A"	3178	3035	20.52
19	A"	3146	3005	5.82
20	A"	1503	1435	5.58
21	A"	1296	1238	0.69
22	A"	1193	1139	3.98
23	A"	828	791	0.15
24	A"	779	744	12.38
25	A"	256	245	0.42
26	A"	133	127	0.83
27	A"	90	86	0.26

Atom	x (Å)	y (Å)	z (Å)
N1	1.103	-0.308	0.000
O2	0.000	0.566	0.000
O3	2.158	0.274	0.000
O4	0.872	-1.498	0.000
C5	-1.271	-0.117	0.000
C6	-2.318	0.980	0.000
H7	-1.339	-0.752	0.885
H8	-1.339	-0.752	-0.885
H9	-3.312	0.529	0.000
H10	-2.221	1.608	0.886
H11	-2.221	1.608	-0.886

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4076	1.2045	1.2125	2.3824	3.6551	2.6353	2.6353	4.4935	3.9381	3.9381
O2	1.4076		2.1777	2.2411	1.4436	2.3541	2.0769	2.0769	3.3118	2.6086	2.6086
O3	1.2045	2.1777		2.1894	3.4518	4.5309	3.7502	3.7502	5.4756	4.6630	4.6630
O4	1.2125	2.2411	2.1894		2.5499	4.0390	2.4959	2.4959	4.6490	4.4725	4.4725
C5	2.3824	1.4436	3.4518	2.5499		1.5158	1.0913	1.0913	2.1400	2.1596	2.1596
C6	3.6551	2.3541	4.5309	4.0390	1.5158		2.1770	2.1770	1.0914	1.0905	1.0905
H7	2.6353	2.0769	3.7502	2.4959	1.0913	2.1770		1.7708	2.5131	2.5193	3.0798
H8	2.6353	2.0769	3.7502	2.4959	1.0913	2.1770	1.7708		2.5131	3.0798	2.5193
H9	4.4935	3.3118	5.4756	4.6490	2.1400	1.0914	2.5131	2.5131		1.7715	1.7715
H10	3.9381	2.6086	4.6630	4.4725	2.1596	1.0905	2.5193	3.0798	1.7715		1.7721
H11	3.9381	2.6086	4.6630	4.4725	2.1596	1.0905	3.0798	2.5193	1.7715	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.347	O2	N1	O3	112.733
O2	N1	O4	117.401	O2	C5	C6	105.377
O2	C5	H7	109.247	O2	C5	H8	109.247
O3	N1	O4	129.866	C5	C6	H9	109.251
C5	C6	H10	110.860	C5	C6	H11	110.860
C6	C5	H7	112.216	C6	C5	H8	112.216
H7	C5	H8	108.451	H9	C6	H10	108.563
H9	C6	H11	108.563	H10	C6	H11	108.684

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	0.800
2	O	-0.331
3	O	-0.365
4	O	-0.372
5	C	-0.040
6	C	-0.419
7	H	0.142
8	H	0.142
9	H	0.143
10	H	0.151
11	H	0.151

	x	y	z	Total
	-3.237	0.233	0.000	3.245
CHELPG
AIM
ESP

	x	y	z
x	8.379	-0.239	0.000
y	-0.239	6.346	0.000
z	0.000	0.000	4.569

<r²>	177.418
(<r²>)^1/2	13.320

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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