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	hartrees
Energy at 0K	-359.276550
Energy at 298.15K	-359.284225
HF Energy	-359.276550
Nuclear repulsion energy	248.748968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3035	13.19
2	A'	2983	2963	12.68
3	A'	2974	2953	13.51
4	A'	1690	1678	351.63
5	A'	1466	1455	3.43
6	A'	1446	1436	6.12
7	A'	1362	1352	0.10
8	A'	1344	1334	31.40
9	A'	1272	1264	229.21
10	A'	1105	1097	11.80
11	A'	1008	1001	34.75
12	A'	884	878	8.26
13	A'	809	804	230.00
14	A'	654	650	75.05
15	A'	537	534	2.95
16	A'	351	348	0.90
17	A'	213	211	0.66
18	A"	3064	3043	21.05
19	A"	3015	2995	10.61
20	A"	1433	1423	7.38
21	A"	1242	1234	0.47
22	A"	1134	1126	3.35
23	A"	795	789	0.57
24	A"	738	733	11.14
25	A"	245	244	0.44
26	A"	133	132	0.95
27	A"	69	68	0.22

Atom	x (Å)	y (Å)	z (Å)
N1	1.122	-0.344	0.000
O2	0.000	0.587	0.000
O3	2.185	0.225	0.000
O4	0.857	-1.529	0.000
C5	-1.287	-0.079	0.000
C6	-2.325	1.026	0.000
H7	-1.366	-0.718	0.891
H8	-1.366	-0.718	-0.891
H9	-3.328	0.578	0.000
H10	-2.230	1.659	0.891
H11	-2.230	1.659	-0.891

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4582	1.2055	1.2137	2.4238	3.7101	2.6699	2.6699	4.5452	4.0061	4.0061
O2	1.4582		2.2147	2.2824	1.4487	2.3665	2.0890	2.0890	3.3283	2.6304	2.6304
O3	1.2055	2.2147		2.1997	3.4851	4.5809	3.7811	3.7811	5.5246	4.7272	4.7272
O4	1.2137	2.2824	2.1997		2.5882	4.0812	2.5291	2.5291	4.6859	4.5266	4.5266
C5	2.4238	1.4487	3.4851	2.5882		1.5164	1.0997	1.0997	2.1446	2.1692	2.1692
C6	3.7101	2.3665	4.5809	4.0812	1.5164		2.1809	2.1809	1.0985	1.0974	1.0974
H7	2.6699	2.0890	3.7811	2.5291	1.0997	2.1809		1.7827	2.5147	2.5294	3.0944
H8	2.6699	2.0890	3.7811	2.5291	1.0997	2.1809	1.7827		2.5147	3.0944	2.5294
H9	4.5452	3.3283	5.5246	4.6859	2.1446	1.0985	2.5147	2.5147		1.7801	1.7801
H10	4.0061	2.6304	4.7272	4.5266	2.1692	1.0974	2.5294	3.0944	1.7801		1.7825
H11	4.0061	2.6304	4.7272	4.5266	2.1692	1.0974	3.0944	2.5294	1.7801	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	112.984	O2	N1	O3	112.149
O2	N1	O4	117.053	O2	C5	C6	105.878
O2	C5	H7	109.349	O2	C5	H8	109.349
O3	N1	O4	130.799	C5	C6	H9	109.155
C5	C6	H10	111.167	C5	C6	H11	111.167
C6	C5	H7	111.960	C6	C5	H8	111.960
H7	C5	H8	108.290	H9	C6	H10	108.322
H9	C6	H11	108.322	H10	C6	H11	108.622

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	N	0.403
2	O	-0.198
3	O	-0.203
4	O	-0.224
5	C	0.007
6	C	-0.287
7	H	0.092
8	H	0.092
9	H	0.101
10	H	0.109
11	H	0.109

	x	y	z	Total
	-3.026	0.201	0.000	3.033
CHELPG
AIM
ESP

	x	y	z
x	9.679	-0.488	0.000
y	-0.488	7.159	0.000
z	0.000	0.000	5.012

<r²>	181.236
(<r²>)^1/2	13.462

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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