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	hartrees
Energy at 0K	-357.358877
Energy at 298.15K	-357.366601
HF Energy	-357.358877
Nuclear repulsion energy	246.311980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3034	9.69
2	A'	3123	2982	4.37
3	A'	3100	2960	7.15
4	A'	1574	1503	8.28
5	A'	1561	1491	6.93
6	A'	1475	1408	190.79
7	A'	1465	1399	14.31
8	A'	1382	1319	1.90
9	A'	1164	1112	91.37
10	A'	1138	1087	152.00
11	A'	1026	980	57.18
12	A'	920	878	58.66
13	A'	847	809	101.93
14	A'	670	640	2.73
15	A'	516	493	1.19
16	A'	372	355	3.97
17	A'	221	211	0.29
18	A"	3196	3052	20.75
19	A"	3170	3027	1.41
20	A"	1551	1481	10.31
21	A"	1299	1240	0.15
22	A"	1184	1131	5.49
23	A"	855	816	2.62
24	A"	685	654	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)