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	hartrees
Energy at 0K	-359.360485
Energy at 298.15K	-359.368333
HF Energy	-358.961485
Nuclear repulsion energy	250.276304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3007	15.61
2	A'	3091	2949	11.14
3	A'	3076	2935	12.09
4	A'	1688	1611	372.95
5	A'	1541	1470	4.83
6	A'	1518	1449	6.37
7	A'	1444	1378	4.27
8	A'	1414	1349	3.32
9	A'	1284	1226	260.57
10	A'	1153	1100	14.68
11	A'	1041	993	54.85
12	A'	930	887	42.78
13	A'	856	817	246.77
14	A'	699	667	50.26
15	A'	564	538	0.89
16	A'	372	355	0.18
17	A'	226	215	0.58
18	A"	3167	3022	27.26
19	A"	3141	2997	3.65
20	A"	1501	1432	7.15
21	A"	1305	1246	0.53
22	A"	1195	1141	3.81
23	A"	839	801	0.15
24	A"	743	709	10.67
25	A"	255	243	0.52
26	A"	123	117	1.26
27	A"	83	79	0.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.110	-0.326	0.000
O2	0.000	0.569	0.000
O3	2.169	0.246	0.000
O4	0.869	-1.514	0.000
C5	-1.287	-0.098	0.000
C6	-2.315	1.011	0.000
H7	-1.364	-0.726	0.886
H8	-1.364	-0.726	-0.886
H9	-3.312	0.569	0.000
H10	-2.215	1.636	0.885
H11	-2.215	1.636	-0.885

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4263	1.2038	1.2127	2.4080	3.6771	2.6582	2.6582	4.5117	3.9611	3.9611
O2	1.4263		2.1934	2.2577	1.4494	2.3569	2.0791	2.0791	3.3117	2.6130	2.6130
O3	1.2038	2.1934		2.1887	3.4733	4.5494	3.7701	3.7701	5.4906	4.6839	4.6839
O4	1.2127	2.2577	2.1887		2.5798	4.0640	2.5283	2.5283	4.6712	4.4965	4.4965
C5	2.4080	1.4494	3.4733	2.5798		1.5119	1.0887	1.0887	2.1318	2.1563	2.1563
C6	3.6771	2.3569	4.5494	4.0640	1.5119		2.1693	2.1693	1.0899	1.0882	1.0882
H7	2.6582	2.0791	3.7701	2.5283	1.0887	2.1693		1.7715	2.5012	2.5104	3.0722
H8	2.6582	2.0791	3.7701	2.5283	1.0887	2.1693	1.7715		2.5012	3.0722	2.5104
H9	4.5117	3.3117	5.4906	4.6712	2.1318	1.0899	2.5012	2.5012		1.7673	1.7673
H10	3.9611	2.6130	4.6839	4.4965	2.1563	1.0882	2.5104	3.0722	1.7673		1.7705
H11	3.9611	2.6130	4.6839	4.4965	2.1563	1.0882	3.0722	2.5104	1.7673	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.721	O2	N1	O3	112.742
O2	N1	O4	117.408	O2	C5	C6	105.461
O2	C5	H7	109.172	O2	C5	H8	109.172
O3	N1	O4	129.850	C5	C6	H9	108.961
C5	C6	H10	111.004	C5	C6	H11	111.004
C6	C5	H7	112.022	C6	C5	H8	112.022
H7	C5	H8	108.889	H9	C6	H10	108.463
H9	C6	H11	108.463	H10	C6	H11	108.875

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/TZVP

States and conformations

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