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	hartrees
Energy at 0K	-359.144019
Energy at 298.15K	-359.151964
HF Energy	-359.144019
Nuclear repulsion energy	252.185687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3025	10.97
2	A'	3095	2957	10.08
3	A'	3080	2942	10.98
4	A'	1787	1707	456.37
5	A'	1520	1452	2.90
6	A'	1500	1433	7.37
7	A'	1438	1374	27.24
8	A'	1411	1348	121.18
9	A'	1357	1296	159.53
10	A'	1155	1103	14.69
11	A'	1067	1019	77.70
12	A'	958	916	160.62
13	A'	909	868	108.31
14	A'	736	703	8.18
15	A'	586	560	2.23
16	A'	386	368	1.61
17	A'	229	219	0.47
18	A"	3178	3036	19.27
19	A"	3149	3008	3.46
20	A"	1487	1420	9.88
21	A"	1292	1235	0.85
22	A"	1179	1126	4.60
23	A"	825	788	0.01
24	A"	792	756	13.71
25	A"	257	245	0.38
26	A"	133	127	1.05
27	A"	88	84	0.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.098	-0.293	0.000
O2	0.000	0.552	0.000
O3	2.146	0.294	0.000
O4	0.889	-1.484	0.000
C5	-1.272	-0.129	0.000
C6	-2.316	0.962	0.000
H7	-1.336	-0.764	0.888
H8	-1.336	-0.764	-0.888
H9	-3.310	0.505	0.000
H10	-2.228	1.593	0.888
H11	-2.228	1.593	-0.888

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3855	1.2012	1.2093	2.3762	3.6376	2.6331	2.6331	4.4798	3.9254	3.9254
O2	1.3855		2.1614	2.2219	1.4430	2.3521	2.0746	2.0746	3.3103	2.6147	2.6147
O3	1.2012	2.1614		2.1775	3.4444	4.5117	3.7455	3.7455	5.4600	4.6483	4.6483
O4	1.2093	2.2219	2.1775		2.5515	4.0324	2.5016	2.5016	4.6468	4.4696	4.4696
C5	2.3762	1.4430	3.4444	2.5515		1.5099	1.0939	1.0939	2.1340	2.1604	2.1604
C6	3.6376	2.3521	4.5117	4.0324	1.5099		2.1750	2.1750	1.0940	1.0931	1.0931
H7	2.6331	2.0746	3.7455	2.5016	1.0939	2.1750		1.7768	2.5097	2.5205	3.0837
H8	2.6331	2.0746	3.7455	2.5016	1.0939	2.1750	1.7768		2.5097	3.0837	2.5205
H9	4.4798	3.3103	5.4600	4.6468	2.1340	1.0940	2.5097	2.5097		1.7730	1.7730
H10	3.9254	2.6147	4.6483	4.4696	2.1604	1.0931	2.5205	3.0837	1.7730		1.7763
H11	3.9254	2.6147	4.6483	4.4696	2.1604	1.0931	3.0837	2.5205	1.7730	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.276	O2	N1	O3	113.157
O2	N1	O4	117.640	O2	C5	C6	105.578
O2	C5	H7	108.947	O2	C5	H8	108.947
O3	N1	O4	129.203	C5	C6	H9	109.032
C5	C6	H10	111.187	C5	C6	H11	111.187
C6	C5	H7	112.314	C6	C5	H8	112.314
H7	C5	H8	108.621	H9	C6	H10	108.329
H9	C6	H11	108.329	H10	C6	H11	108.689

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.018
2	O	-0.034
3	O	-0.106
4	O	-0.128
5	C	-0.059
6	C	-0.600
7	H	0.188
8	H	0.188
9	H	0.184
10	H	0.192
11	H	0.192

	x	y	z	Total
	-3.775	0.248	0.000	3.783
CHELPG
AIM
ESP

	x	y	z
x	8.836	-0.175	0.000
y	-0.175	7.005	0.000
z	0.000	0.000	4.925

<r²>	177.023
(<r²>)^1/2	13.305

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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