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	hartrees
Energy at 0K	-359.144573
Energy at 298.15K	-359.152250
HF Energy	-359.144573
Nuclear repulsion energy	248.180136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3043	12.02
2	A'	3002	2961	11.57
3	A'	2990	2949	13.53
4	A'	1726	1702	297.59
5	A'	1481	1460	2.45
6	A'	1462	1442	5.88
7	A'	1378	1359	0.13
8	A'	1353	1334	55.25
9	A'	1285	1268	204.38
10	A'	1113	1098	16.31
11	A'	1017	1003	35.72
12	A'	891	879	12.39
13	A'	814	803	221.94
14	A'	663	653	49.55
15	A'	539	531	1.20
16	A'	357	352	0.25
17	A'	215	212	0.60
18	A"	3093	3051	18.22
19	A"	3038	2997	13.82
20	A"	1449	1429	6.97
21	A"	1243	1226	0.21
22	A"	1141	1125	4.01
23	A"	798	787	0.87
24	A"	726	716	12.55
25	A"	253	250	0.40
26	A"	136	134	0.96
27	A"	67	66	0.19

Atom	x (Å)	y (Å)	z (Å)
N1	1.119	-0.338	0.000
O2	0.000	0.588	0.000
O3	2.190	0.235	0.000
O4	0.855	-1.532	0.000
C5	-1.285	-0.086	0.000
C6	-2.328	1.020	0.000
H7	-1.362	-0.729	0.893
H8	-1.362	-0.729	-0.893
H9	-3.334	0.571	0.000
H10	-2.232	1.656	0.894
H11	-2.232	1.656	-0.894

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4527	1.2149	1.2230	2.4174	3.7055	2.6659	2.6659	4.5452	4.0006	4.0006
O2	1.4527		2.2187	2.2863	1.4508	2.3681	2.0947	2.0947	3.3341	2.6306	2.6306
O3	1.2149	2.2187		2.2150	3.4902	4.5865	3.7878	3.7878	5.5347	4.7303	4.7303
O4	1.2230	2.2863	2.2150		2.5833	4.0806	2.5216	2.5216	4.6879	4.5269	4.5269
C5	2.4174	1.4508	3.4902	2.5833		1.5205	1.1035	1.1035	2.1519	2.1742	2.1742
C6	3.7055	2.3681	4.5865	4.0806	1.5205		2.1892	2.1892	1.1014	1.1005	1.1005
H7	2.6659	2.0947	3.7878	2.5216	1.1035	2.1892		1.7859	2.5255	2.5386	3.1042
H8	2.6659	2.0947	3.7878	2.5216	1.1035	2.1892	1.7859		2.5255	3.1042	2.5386
H9	4.5452	3.3341	5.5347	4.6879	2.1519	1.1014	2.5255	2.5255		1.7854	1.7854
H10	4.0006	2.6306	4.7303	4.5269	2.1742	1.1005	2.5386	3.1042	1.7854		1.7871
H11	4.0006	2.6306	4.7303	4.5269	2.1742	1.1005	3.1042	2.5386	1.7854	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	112.725	O2	N1	O3	112.242
O2	N1	O4	117.143	O2	C5	C6	105.663
O2	C5	H7	109.432	O2	C5	H8	109.432
O3	N1	O4	130.614	C5	C6	H9	109.276
C5	C6	H10	111.091	C5	C6	H11	111.091
C6	C5	H7	112.112	C6	C5	H8	112.112
H7	C5	H8	108.041	H9	C6	H10	108.361
H9	C6	H11	108.361	H10	C6	H11	108.580

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

using model chemistry: PBEPBE/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	0.684
2	O	-0.351
3	O	-0.326
4	O	-0.336
5	C	-0.000
6	C	-0.396
7	H	0.143
8	H	0.143
9	H	0.139
10	H	0.150
11	H	0.150

	x	y	z	Total
	-3.089	0.219	0.000	3.097
CHELPG
AIM
ESP

	x	y	z
x	8.732	-0.369	0.000
y	-0.369	6.365	0.000
z	0.000	0.000	4.342

<r²>	181.143
(<r²>)^1/2	13.459

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

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

States and conformations

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