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	hartrees
Energy at 0K	-358.726530
Energy at 298.15K	-358.734527
HF Energy	-357.635195
Nuclear repulsion energy	252.584061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3007	17.46
2	A'	3117	2955	9.98
3	A'	3090	2930	12.09
4	A'	1797	1703	535.00
5	A'	1562	1481	2.80
6	A'	1532	1452	4.62
7	A'	1476	1399	1.77
8	A'	1442	1367	27.57
9	A'	1378	1306	262.17
10	A'	1182	1120	18.04
11	A'	1091	1034	96.30
12	A'	985	934	144.53
13	A'	933	885	89.77
14	A'	757	718	5.90
15	A'	599	568	3.35
16	A'	394	373	1.49
17	A'	237	225	0.42
18	A"	3188	3022	31.91
19	A"	3166	3001	0.78
20	A"	1510	1432	5.63
21	A"	1324	1255	1.06
22	A"	1217	1153	3.95
23	A"	850	805	0.03
24	A"	768	728	13.23
25	A"	251	237	0.50
26	A"	111	106	0.64
27	A"	95	90	1.12

Atom	x (Å)	y (Å)	z (Å)
N1	1.099	-0.297	0.000
O2	0.000	0.554	0.000
O3	2.141	0.285	0.000
O4	0.890	-1.482	0.000
C5	-1.271	-0.129	0.000
C6	-2.315	0.968	0.000
H7	-1.342	-0.757	0.887
H8	-1.342	-0.757	-0.887
H9	-3.306	0.511	0.000
H10	-2.220	1.593	0.887
H11	-2.220	1.593	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3894	1.1943	1.2032	2.3753	3.6401	2.6376	2.6376	4.4777	3.9204	3.9204
O2	1.3894		2.1582	2.2218	1.4424	2.3516	2.0753	2.0753	3.3059	2.6065	2.6065
O3	1.1943	2.1582		2.1652	3.4372	4.5082	3.7430	3.7430	5.4517	4.6386	4.6386
O4	1.2032	2.2218	2.1652		2.5497	4.0339	2.5093	2.5093	4.6452	4.4624	4.4624
C5	2.3753	1.4424	3.4372	2.5497		1.5138	1.0893	1.0893	2.1331	2.1567	2.1567
C6	3.6401	2.3516	4.5082	4.0339	1.5138		2.1694	2.1694	1.0908	1.0895	1.0895
H7	2.6376	2.0753	3.7430	2.5093	1.0893	2.1694		1.7737	2.4998	2.5085	3.0723
H8	2.6376	2.0753	3.7430	2.5093	1.0893	2.1694	1.7737		2.4998	3.0723	2.5085
H9	4.4777	3.3059	5.4517	4.6452	2.1331	1.0908	2.4998	2.4998		1.7709	1.7709
H10	3.9204	2.6065	4.6386	4.4624	2.1567	1.0895	2.5085	3.0723	1.7709		1.7740
H11	3.9204	2.6065	4.6386	4.4624	2.1567	1.0895	3.0723	2.5085	1.7709	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.017	O2	N1	O3	113.081
O2	N1	O4	117.778	O2	C5	C6	105.374
O2	C5	H7	109.325	O2	C5	H8	109.325
O3	N1	O4	129.141	C5	C6	H9	108.878
C5	C6	H10	110.821	C5	C6	H11	110.821
C6	C5	H7	111.862	C6	C5	H8	111.862
H7	C5	H8	109.000	H9	C6	H10	108.630
H9	C6	H11	108.630	H10	C6	H11	109.005

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

using model chemistry: CCD/TZVP

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: CCD/TZVP

States and conformations

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