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	hartrees
Energy at 0K	-358.771227
Energy at 298.15K	-358.779263
HF Energy	-357.550242
Nuclear repulsion energy	252.755162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3016	11.31
2	A'	3122	2958	8.11
3	A'	3100	2937	8.43
4	A'	1758	1666	416.68
5	A'	1554	1472	2.13
6	A'	1529	1448	4.84
7	A'	1457	1381	3.04
8	A'	1432	1357	55.98
9	A'	1372	1300	210.70
10	A'	1170	1108	19.26
11	A'	1085	1028	86.17
12	A'	981	929	122.02
13	A'	920	871	66.74
14	A'	743	704	1.87
15	A'	591	560	3.40
16	A'	394	373	2.52
17	A'	237	224	0.35
18	A"	3195	3027	21.03
19	A"	3172	3005	1.91
20	A"	1516	1436	5.51
21	A"	1312	1243	0.86
22	A"	1206	1143	4.10
23	A"	837	793	0.21
24	A"	812	769	14.63
25	A"	258	245	0.43
26	A"	129	122	0.93
27	A"	107	101	0.26

Atom	x (Å)	y (Å)	z (Å)
N1	1.095	-0.288	0.000
O2	0.000	0.558	0.000
O3	2.139	0.300	0.000
O4	0.885	-1.477	0.000
C5	-1.262	-0.141	0.000
C6	-2.315	0.951	0.000
H7	-1.323	-0.774	0.887
H8	-1.323	-0.774	-0.887
H9	-3.307	0.496	0.000
H10	-2.220	1.580	0.887
H11	-2.220	1.580	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3840	1.1979	1.2067	2.3614	3.6279	2.6209	2.6209	4.4714	3.9068	3.9068
O2	1.3840		2.1541	2.2187	1.4425	2.3478	2.0762	2.0762	3.3077	2.5994	2.5994
O3	1.1979	2.1541		2.1743	3.4289	4.5006	3.7313	3.7313	5.4492	4.6280	4.6280
O4	1.2067	2.2187	2.1743		2.5282	4.0162	2.4810	2.4810	4.6327	4.4458	4.4458
C5	2.3614	1.4425	3.4289	2.5282		1.5169	1.0909	1.0909	2.1421	2.1598	2.1598
C6	3.6279	2.3478	4.5006	4.0162	1.5169		2.1781	2.1781	1.0919	1.0912	1.0912
H7	2.6209	2.0762	3.7313	2.4810	1.0909	2.1781		1.7731	2.5167	2.5185	3.0802
H8	2.6209	2.0762	3.7313	2.4810	1.0909	2.1781	1.7731		2.5167	3.0802	2.5185
H9	4.4714	3.3077	5.4492	4.6327	2.1421	1.0919	2.5167	2.5167		1.7731	1.7731
H10	3.9068	2.5994	4.6280	4.4458	2.1598	1.0912	2.5185	3.0802	1.7731		1.7736
H11	3.9068	2.5994	4.6280	4.4458	2.1598	1.0912	3.0802	2.5185	1.7731	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.312	O2	N1	O3	112.893
O2	N1	O4	117.671	O2	C5	C6	104.967
O2	C5	H7	109.284	O2	C5	H8	109.284
O3	N1	O4	129.436	C5	C6	H9	109.308
C5	C6	H10	110.753	C5	C6	H11	110.753
C6	C5	H7	112.243	C6	C5	H8	112.243
H7	C5	H8	108.713	H9	C6	H10	108.627
H9	C6	H11	108.627	H10	C6	H11	108.718

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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