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	hartrees
Energy at 0K	-359.420332
Energy at 298.15K	-359.428250
HF Energy	-358.972723
Nuclear repulsion energy	251.328179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3006	14.91
2	A'	3089	2953	10.75
3	A'	3074	2938	11.54
4	A'	1714	1638	358.17
5	A'	1538	1470	4.06
6	A'	1516	1449	5.63
7	A'	1435	1371	2.23
8	A'	1409	1347	7.05
9	A'	1299	1242	252.95
10	A'	1152	1101	13.73
11	A'	1048	1002	60.11
12	A'	933	891	50.73
13	A'	865	826	234.78
14	A'	709	678	33.37
15	A'	570	545	0.70
16	A'	376	360	0.13
17	A'	227	217	0.57
18	A"	3157	3018	26.60
19	A"	3131	2992	2.84
20	A"	1503	1436	6.89
21	A"	1304	1247	0.74
22	A"	1193	1140	3.70
23	A"	834	797	0.17
24	A"	778	744	12.93
25	A"	260	249	0.49
26	A"	130	125	1.00
27	A"	90	86	0.34

Atom	x (Å)	y (Å)	z (Å)
N1	1.106	-0.314	0.000
O2	0.000	0.567	0.000
O3	2.159	0.264	0.000
O4	0.872	-1.500	0.000
C5	-1.277	-0.109	0.000
C6	-2.315	0.987	0.000
H7	-1.347	-0.739	0.883
H8	-1.347	-0.739	-0.883
H9	-3.306	0.539	0.000
H10	-2.219	1.613	0.883
H11	-2.219	1.613	-0.883

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4137	1.2008	1.2092	2.3915	3.6597	2.6416	2.6416	4.4941	3.9429	3.9429
O2	1.4137		2.1800	2.2434	1.4448	2.3527	2.0735	2.0735	3.3065	2.6073	2.6073
O3	1.2008	2.1800		2.1833	3.4558	4.5318	3.7519	3.7519	5.4721	4.6654	4.6654
O4	1.2092	2.2434	2.1833		2.5597	4.0424	2.5069	2.5069	4.6496	4.4748	4.4748
C5	2.3915	1.4448	3.4558	2.5597		1.5097	1.0866	1.0866	2.1307	2.1524	2.1524
C6	3.6597	2.3527	4.5318	4.0424	1.5097		2.1664	2.1664	1.0877	1.0865	1.0865
H7	2.6416	2.0735	3.7519	2.5069	1.0866	2.1664		1.7658	2.5003	2.5078	3.0672
H8	2.6416	2.0735	3.7519	2.5069	1.0866	2.1664	1.7658		2.5003	3.0672	2.5078
H9	4.4941	3.3065	5.4721	4.6496	2.1307	1.0877	2.5003	2.5003		1.7644	1.7644
H10	3.9429	2.6073	4.6654	4.4748	2.1524	1.0865	2.5078	3.0672	1.7644		1.7658
H11	3.9429	2.6073	4.6654	4.4748	2.1524	1.0865	3.0672	2.5078	1.7644	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.567	O2	N1	O3	112.731
O2	N1	O4	117.374	O2	C5	C6	105.537
O2	C5	H7	109.169	O2	C5	H8	109.169
O3	N1	O4	129.895	C5	C6	H9	109.160
C5	C6	H10	110.956	C5	C6	H11	110.956
C6	C5	H7	112.089	C6	C5	H8	112.089
H7	C5	H8	108.694	H9	C6	H10	108.495
H9	C6	H11	108.495	H10	C6	H11	108.711

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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