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	hartrees
Energy at 0K	-359.504428
Energy at 298.15K	-359.512388
HF Energy	-359.504428
Nuclear repulsion energy	252.912973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3023	13.17
2	A'	3089	2956	10.40
3	A'	3080	2947	10.60
4	A'	1763	1687	474.72
5	A'	1526	1461	3.04
6	A'	1502	1437	6.63
7	A'	1438	1376	6.39
8	A'	1410	1349	52.94
9	A'	1353	1294	233.88
10	A'	1154	1104	13.60
11	A'	1059	1014	61.61
12	A'	945	904	93.10
13	A'	902	864	202.95
14	A'	729	698	26.37
15	A'	583	558	1.19
16	A'	376	360	0.78
17	A'	225	215	0.54
18	A"	3170	3034	22.37
19	A"	3138	3003	5.00
20	A"	1487	1423	8.06
21	A"	1311	1254	0.77
22	A"	1183	1132	4.17
23	A"	834	798	0.06
24	A"	787	753	13.90
25	A"	258	247	0.46
26	A"	131	125	1.10
27	A"	100	96	0.46

Atom	x (Å)	y (Å)	z (Å)
N1	1.101	-0.301	0.000
O2	0.000	0.558	0.000
O3	2.143	0.275	0.000
O4	0.881	-1.480	0.000
C5	-1.269	-0.119	0.000
C6	-2.311	0.966	0.000
H7	-1.337	-0.751	0.884
H8	-1.337	-0.751	-0.884
H9	-3.300	0.510	0.000
H10	-2.223	1.594	0.884
H11	-2.223	1.594	-0.884

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3963	1.1906	1.1998	2.3768	3.6398	2.6321	2.6321	4.4748	3.9270	3.9270
O2	1.3963		2.1618	2.2201	1.4382	2.3469	2.0695	2.0695	3.2999	2.6071	2.6071
O3	1.1906	2.1618		2.1621	3.4346	4.5075	3.7344	3.7344	5.4479	4.6460	4.6460
O4	1.1998	2.2201	2.1621		2.5439	4.0214	2.4957	2.4957	4.6299	4.4568	4.4568
C5	2.3768	1.4382	3.4346	2.5439		1.5050	1.0886	1.0886	2.1262	2.1510	2.1510
C6	3.6398	2.3469	4.5075	4.0214	1.5050		2.1635	2.1635	1.0886	1.0875	1.0875
H7	2.6321	2.0695	3.7344	2.4957	1.0886	2.1635		1.7672	2.4951	2.5072	3.0676
H8	2.6321	2.0695	3.7344	2.4957	1.0886	2.1635	1.7672		2.4951	3.0676	2.5072
H9	4.4748	3.2999	5.4479	4.6299	2.1262	1.0886	2.4951	2.4951		1.7646	1.7646
H10	3.9270	2.6071	4.6460	4.4568	2.1510	1.0875	2.5072	3.0676	1.7646		1.7679
H11	3.9270	2.6071	4.6460	4.4568	2.1510	1.0875	3.0676	2.5072	1.7646	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.961	O2	N1	O3	113.130
O2	N1	O4	117.356	O2	C5	C6	105.740
O2	C5	H7	109.189	O2	C5	H8	109.189
O3	N1	O4	129.514	C5	C6	H9	109.070
C5	C6	H10	111.113	C5	C6	H11	111.113
C6	C5	H7	112.060	C6	C5	H8	112.060
H7	C5	H8	108.521	H9	C6	H10	108.362
H9	C6	H11	108.362	H10	C6	H11	108.740

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	N	0.227
2	O	-0.122
3	O	-0.155
4	O	-0.182
5	C	-0.126
6	C	-0.333
7	H	0.145
8	H	0.145
9	H	0.127
10	H	0.136
11	H	0.136

	x	y	z	Total
	-3.583	0.207	0.000	3.589
CHELPG
AIM
ESP

	x	y	z
x	8.666	-0.112	0.000
y	-0.112	6.800	0.000
z	0.000	0.000	4.785

<r²>	176.293
(<r²>)^1/2	13.278

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

using model chemistry: B1B95/TZVP

States and conformations

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