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	hartrees
Energy at 0K	-359.182867
Energy at 298.15K	-359.190755
HF Energy	-358.839001
Nuclear repulsion energy	250.131876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3184	14.71
2	A'	3113	3113	11.41
3	A'	3101	3101	11.14
4	A'	1741	1741	296.92
5	A'	1555	1555	2.77
6	A'	1536	1536	5.35
7	A'	1455	1455	2.48
8	A'	1418	1418	8.35
9	A'	1314	1314	258.85
10	A'	1161	1161	17.28
11	A'	1055	1055	60.17
12	A'	938	938	62.45
13	A'	869	869	205.80
14	A'	707	707	16.21
15	A'	566	566	0.76
16	A'	379	379	0.54
17	A'	228	228	0.51
18	A"	3197	3197	25.02
19	A"	3167	3167	7.43
20	A"	1523	1523	5.89
21	A"	1305	1305	0.38
22	A"	1201	1201	4.50
23	A"	837	837	0.24
24	A"	755	755	15.05
25	A"	262	262	0.49
26	A"	132	132	1.08
27	A"	87	87	0.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.105	-0.314	0.000
O2	0.000	0.569	0.000
O3	2.170	0.266	0.000
O4	0.869	-1.512	0.000
C5	-1.281	-0.110	0.000
C6	-2.318	0.994	0.000
H7	-1.351	-0.743	0.885
H8	-1.351	-0.743	-0.885
H9	-3.315	0.551	0.000
H10	-2.217	1.621	0.886
H11	-2.217	1.621	-0.886

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4150	1.2130	1.2210	2.3950	3.6646	2.6457	2.6457	4.5038	3.9458	3.9458
O2	1.4150		2.1911	2.2558	1.4502	2.3565	2.0812	2.0812	3.3149	2.6091	2.6091
O3	1.2130	2.1911		2.2038	3.4717	4.5466	3.7683	3.7683	5.4922	4.6765	4.6765
O4	1.2210	2.2558	2.2038		2.5670	4.0544	2.5106	2.5106	4.6648	4.4864	4.4864
C5	2.3950	1.4502	3.4717	2.5670		1.5146	1.0906	1.0906	2.1383	2.1582	2.1582
C6	3.6646	2.3565	4.5466	4.0544	1.5146		2.1765	2.1765	1.0911	1.0898	1.0898
H7	2.6457	2.0812	3.7683	2.5106	1.0906	2.1765		1.7707	2.5130	2.5180	3.0784
H8	2.6457	2.0812	3.7683	2.5106	1.0906	2.1765	1.7707		2.5130	3.0784	2.5180
H9	4.5038	3.3149	5.4922	4.6648	2.1383	1.0911	2.5130	2.5130		1.7704	1.7704
H10	3.9458	2.6091	4.6765	4.4864	2.1582	1.0898	2.5180	3.0784	1.7704		1.7714
H11	3.9458	2.6091	4.6765	4.4864	2.1582	1.0898	3.0784	2.5180	1.7704	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.415	O2	N1	O3	112.747
O2	N1	O4	117.496	O2	C5	C6	105.257
O2	C5	H7	109.172	O2	C5	H8	109.172
O3	N1	O4	129.757	C5	C6	H9	109.220
C5	C6	H10	110.872	C5	C6	H11	110.872
C6	C5	H7	112.299	C6	C5	H8	112.299
H7	C5	H8	108.539	H9	C6	H10	108.543
H9	C6	H11	108.543	H10	C6	H11	108.728

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

using model chemistry: B2PLYP/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	0.730
2	O	-0.398
3	O	-0.342
4	O	-0.359
5	C	0.052
6	C	-0.351
7	H	0.135
8	H	0.135
9	H	0.126
10	H	0.137
11	H	0.137

	x	y	z	Total
	-3.343	0.210	0.000	3.350
CHELPG
AIM
ESP

	x	y	z
x	8.101	-0.142	0.000
y	-0.142	6.158	0.000
z	0.000	0.000	4.196

<r²>	178.804
(<r²>)^1/2	13.372

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

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

States and conformations

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