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	hartrees
Energy at 0K	-357.134698
Energy at 298.15K	-357.142239
HF Energy	-357.134698
Nuclear repulsion energy	241.809511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3051	11.14
2	A'	3004	2977	7.39
3	A'	3003	2976	9.45
4	A'	1528	1514	6.56
5	A'	1514	1500	7.94
6	A'	1418	1405	141.65
7	A'	1413	1401	11.11
8	A'	1332	1320	2.39
9	A'	1119	1109	49.78
10	A'	1081	1071	182.65
11	A'	985	976	38.41
12	A'	863	855	23.73
13	A'	780	773	130.00
14	A'	628	622	6.74
15	A'	479	474	0.04
16	A'	350	347	1.34
17	A'	210	209	0.43
18	A"	3093	3064	20.28
19	A"	3050	3022	10.04
20	A"	1505	1491	9.77
21	A"	1260	1249	0.41
22	A"	1137	1126	3.56
23	A"	835	827	3.02
24	A"	631	626	9.86
25	A"	247	244	0.46
26	A"	133	132	1.53
27	A"	80	79	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	1.140	-0.363	0.000
O2	0.000	0.662	0.000
O3	2.279	0.179	0.000
O4	0.784	-1.586	0.000
C5	-1.302	-0.066	0.000
C6	-2.349	1.054	0.000
H7	-1.375	-0.703	0.897
H8	-1.375	-0.703	-0.897
H9	-3.360	0.611	0.000
H10	-2.233	1.684	0.896
H11	-2.233	1.684	-0.896

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.5328	1.2606	1.2741	2.4602	3.7653	2.6918	2.6918	4.6040	4.0463	4.0463
O2	1.5328		2.3292	2.3805	1.4918	2.3811	2.1350	2.1350	3.3600	2.6145	2.6145
O3	1.2606	2.3292		2.3128	3.5890	4.7092	3.8640	3.8640	5.6548	4.8401	4.8401
O4	1.2741	2.3805	2.3128		2.5808	4.0962	2.4986	2.4986	4.6900	4.5385	4.5385
C5	2.4602	1.4918	3.5890	2.5808		1.5326	1.1025	1.1025	2.1662	2.1755	2.1755
C6	3.7653	2.3811	4.7092	4.0962	1.5326		2.1997	2.1997	1.1034	1.1017	1.1017
H7	2.6918	2.1350	3.8640	2.4986	1.1025	2.1997		1.7936	2.5440	2.5368	3.1065
H8	2.6918	2.1350	3.8640	2.4986	1.1025	2.1997	1.7936		2.5440	3.1065	2.5368
H9	4.6040	3.3600	5.6548	4.6900	2.1662	1.1034	2.5440	2.5440		1.7949	1.7949
H10	4.0463	2.6145	4.8401	4.5385	2.1755	1.1017	2.5368	3.1065	1.7949		1.7924
H11	4.0463	2.6145	4.8401	4.5385	2.1755	1.1017	3.1065	2.5368	1.7949	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	108.851	O2	N1	O3	112.621
O2	N1	O4	115.697	O2	C5	C6	103.860
O2	C5	H7	109.856	O2	C5	H8	109.856
O3	N1	O4	131.682	C5	C6	H9	109.449
C5	C6	H10	110.275	C5	C6	H11	110.275
C6	C5	H7	112.154	C6	C5	H8	112.154
H7	C5	H8	108.862	H9	C6	H10	108.969
H9	C6	H11	108.969	H10	C6	H11	108.874

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

using model chemistry: PBEPBEultrafine/3-21G

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	0.451
2	O	-0.274
3	O	-0.235
4	O	-0.246
5	C	-0.217
6	C	-0.628
7	H	0.232
8	H	0.232
9	H	0.220
10	H	0.232
11	H	0.232

	x	y	z	Total
	-2.844	0.056	0.000	2.845
CHELPG
AIM
ESP

	x	y	z
x	8.681	-0.441	0.000
y	-0.441	5.881	0.000
z	0.000	0.000	3.618

<r²>	187.314
(<r²>)^1/2	13.686

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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