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	hartrees
Energy at 0K	-357.358877
Energy at 298.15K	-357.366615
HF Energy	-357.358877
Nuclear repulsion energy	246.311981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3040	9.69
2	A'	3123	2987	4.37
3	A'	3100	2965	7.15
4	A'	1574	1506	8.28
5	A'	1561	1494	6.93
6	A'	1475	1411	190.79
7	A'	1465	1401	14.31
8	A'	1382	1322	1.90
9	A'	1164	1114	91.37
10	A'	1138	1089	152.00
11	A'	1026	982	57.18
12	A'	920	880	58.66
13	A'	847	810	101.93
14	A'	670	641	2.73
15	A'	516	494	1.19
16	A'	372	356	3.97
17	A'	221	211	0.29
18	A"	3196	3058	20.75
19	A"	3170	3033	1.41
20	A"	1551	1484	10.31
21	A"	1299	1242	0.15
22	A"	1184	1133	5.49
23	A"	855	818	2.62
24	A"	685	655	15.76
25	A"	252	241	0.47
26	A"	132	126	1.86
27	A"	77	73	0.05

Atom	x (Å)	y (Å)	z (Å)
N1	1.119	-0.320	0.000
O2	0.000	0.631	0.000
O3	2.232	0.228	0.000
O4	0.806	-1.534	0.000
C5	-1.283	-0.106	0.000
C6	-2.331	0.994	0.000
H7	-1.337	-0.735	0.888
H8	-1.337	-0.735	-0.888
H9	-3.328	0.549	0.000
H10	-2.222	1.619	0.887
H11	-2.222	1.619	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4682	1.2406	1.2541	2.4115	3.6917	2.6442	2.6442	4.5312	3.9631	3.9631
O2	1.4682		2.2680	2.3106	1.4797	2.3593	2.1076	2.1076	3.3295	2.5885	2.5885
O3	1.2406	2.2680		2.2668	3.5310	4.6270	3.8018	3.8018	5.5696	4.7498	4.7498
O4	1.2541	2.3106	2.2668		2.5312	4.0294	2.4538	2.4538	4.6298	4.4610	4.4610
C5	2.4115	1.4797	3.5310	2.5312		1.5191	1.0895	1.0895	2.1474	2.1546	2.1546
C6	3.6917	2.3593	4.6270	4.0294	1.5191		2.1830	2.1830	1.0920	1.0904	1.0904
H7	2.6442	2.1076	3.8018	2.4538	1.0895	2.1830		1.7754	2.5302	2.5147	3.0778
H8	2.6442	2.1076	3.8018	2.4538	1.0895	2.1830	1.7754		2.5302	3.0778	2.5147
H9	4.5312	3.3295	5.5696	4.6298	2.1474	1.0920	2.5302	2.5302		1.7763	1.7763
H10	3.9631	2.5885	4.7498	4.4610	2.1546	1.0904	2.5147	3.0778	1.7763		1.7737
H11	3.9631	2.5885	4.7498	4.4610	2.1546	1.0904	3.0778	2.5147	1.7763	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	109.779	O2	N1	O3	113.441
O2	N1	O4	115.931	O2	C5	C6	103.761
O2	C5	H7	109.298	O2	C5	H8	109.298
O3	N1	O4	130.628	C5	C6	H9	109.570
C5	C6	H10	110.234	C5	C6	H11	110.234
C6	C5	H7	112.581	C6	C5	H8	112.581
H7	C5	H8	109.140	H9	C6	H10	108.961
H9	C6	H11	108.961	H10	C6	H11	108.852

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

using model chemistry: B1B95/3-21G

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	0.523
2	O	-0.322
3	O	-0.268
4	O	-0.284
5	C	-0.206
6	C	-0.641
7	H	0.247
8	H	0.247
9	H	0.226
10	H	0.239
11	H	0.239

	x	y	z	Total
	-3.232	0.070	0.000	3.233
CHELPG
AIM
ESP

	x	y	z
x	7.892	-0.155	0.000
y	-0.155	5.593	0.000
z	0.000	0.000	3.502

<r²>	181.590
(<r²>)^1/2	13.476

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

using model chemistry: B1B95/3-21G

States and conformations

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