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	hartrees
Energy at 0K	-358.929145
Energy at 298.15K	-358.936769
HF Energy	-358.671928
Nuclear repulsion energy	243.912148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3163	16.14
2	A'	3111	3111	6.77
3	A'	3083	3083	12.47
4	A'	1574	1574	7.84
5	A'	1561	1561	2.12
6	A'	1548	1548	190.11
7	A'	1482	1482	8.32
8	A'	1419	1419	4.05
9	A'	1174	1174	131.95
10	A'	1153	1153	88.86
11	A'	1033	1033	39.44
12	A'	884	884	56.44
13	A'	778	778	200.06
14	A'	648	648	47.30
15	A'	516	516	0.47
16	A'	352	352	0.17
17	A'	210	210	0.88
18	A"	3188	3188	31.54
19	A"	3165	3165	1.08
20	A"	1548	1548	8.55
21	A"	1311	1311	0.01
22	A"	1199	1199	5.41
23	A"	860	860	1.19
24	A"	680	680	10.85
25	A"	246	246	0.73
26	A"	120	120	2.65
27	A"	74	74	0.21

Atom	x (Å)	y (Å)	z (Å)
N1	1.128	-0.355	0.000
O2	0.000	0.599	0.000
O3	2.239	0.208	0.000
O4	0.847	-1.581	0.000
C5	-1.334	-0.073	0.000
C6	-2.333	1.075	0.000
H7	-1.409	-0.701	0.890
H8	-1.409	-0.701	-0.890
H9	-3.350	0.670	0.000
H10	-2.207	1.699	0.888
H11	-2.207	1.699	-0.888

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4770	1.2459	1.2580	2.4783	3.7443	2.7103	2.7103	4.5935	4.0164	4.0164
O2	1.4770		2.2730	2.3387	1.4937	2.3808	2.1132	2.1132	3.3507	2.6214	2.6214
O3	1.2459	2.2730		2.2673	3.5846	4.6533	3.8634	3.8634	5.6082	4.7732	4.7732
O4	1.2580	2.3387	2.2673		2.6522	4.1430	2.5797	2.5797	4.7624	4.5693	4.5693
C5	2.4783	1.4937	3.5846	2.6522		1.5209	1.0919	1.0919	2.1479	2.1655	2.1655
C6	3.7443	2.3808	4.6533	4.1430	1.5209		2.1906	2.1906	1.0950	1.0926	1.0926
H7	2.7103	2.1132	3.8634	2.5797	1.0919	2.1906		1.7799	2.5375	2.5296	3.0917
H8	2.7103	2.1132	3.8634	2.5797	1.0919	2.1906	1.7799		2.5375	3.0917	2.5296
H9	4.5935	3.3507	5.6082	4.7624	2.1479	1.0950	2.5375	2.5375		1.7760	1.7760
H10	4.0164	2.6214	4.7732	4.5693	2.1655	1.0926	2.5296	3.0917	1.7760		1.7754
H11	4.0164	2.6214	4.7732	4.5693	2.1655	1.0926	3.0917	2.5296	1.7760	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.075	O2	N1	O3	112.907
O2	N1	O4	117.318	O2	C5	C6	104.321
O2	C5	H7	108.629	O2	C5	H8	108.629
O3	N1	O4	129.775	C5	C6	H9	109.309
C5	C6	H10	110.848	C5	C6	H11	110.848
C6	C5	H7	112.918	C6	C5	H8	112.918
H7	C5	H8	109.175	H9	C6	H10	108.549
H9	C6	H11	108.549	H10	C6	H11	108.676

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	0.445
2	O	-0.361
3	O	-0.229
4	O	-0.255
5	C	-0.029
6	C	-0.428
7	H	0.179
8	H	0.179
9	H	0.157
10	H	0.171
11	H	0.171

	x	y	z	Total
	-3.632	0.121	0.000	3.634
CHELPG
AIM
ESP

	x	y	z
x	8.561	-0.208	0.000
y	-0.208	6.293	0.000
z	0.000	0.000	3.839

<r²>	186.915
(<r²>)^1/2	13.672

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)