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	hartrees
Energy at 0K	-359.467269
Energy at 298.15K	-359.475182
HF Energy	-359.467269
Nuclear repulsion energy	251.868186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3017	19.44
2	A'	3071	2957	13.27
3	A'	3058	2944	14.81
4	A'	1776	1709	413.88
5	A'	1533	1476	3.55
6	A'	1510	1454	6.33
7	A'	1435	1381	2.43
8	A'	1409	1356	65.48
9	A'	1347	1296	225.16
10	A'	1154	1111	16.05
11	A'	1053	1013	56.04
12	A'	938	903	66.80
13	A'	894	861	220.56
14	A'	724	697	30.56
15	A'	581	559	0.82
16	A'	379	365	0.58
17	A'	226	218	0.43
18	A"	3146	3029	34.75
19	A"	3117	3001	4.82
20	A"	1497	1441	9.45
21	A"	1307	1258	0.58
22	A"	1185	1141	4.78
23	A"	827	796	0.02
24	A"	786	756	16.70
25	A"	260	250	0.46
26	A"	133	128	1.15
27	A"	83	80	0.39

Atom	x (Å)	y (Å)	z (Å)
N1	1.106	-0.310	0.000
O2	0.000	0.558	0.000
O3	2.150	0.271	0.000
O4	0.883	-1.492	0.000
C5	-1.276	-0.114	0.000
C6	-2.316	0.982	0.000
H7	-1.346	-0.749	0.886
H8	-1.346	-0.749	-0.886
H9	-3.314	0.536	0.000
H10	-2.223	1.613	0.886
H11	-2.223	1.613	-0.886

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4054	1.1943	1.2037	2.3897	3.6573	2.6439	2.6439	4.4997	3.9453	3.9453
O2	1.4054		2.1687	2.2319	1.4415	2.3542	2.0747	2.0747	3.3137	2.6157	2.6157
O3	1.1943	2.1687		2.1714	3.4469	4.5216	3.7477	3.7477	5.4697	4.6592	4.6592
O4	1.2037	2.2319	2.1714		2.5611	4.0436	2.5108	2.5108	4.6606	4.4805	4.4805
C5	2.3897	1.4415	3.4469	2.5611		1.5105	1.0927	1.0927	2.1389	2.1598	2.1598
C6	3.6573	2.3542	4.5216	4.0436	1.5105		2.1730	2.1730	1.0931	1.0919	1.0919
H7	2.6439	2.0747	3.7477	2.5108	1.0927	2.1730		1.7723	2.5116	2.5199	3.0807
H8	2.6439	2.0747	3.7477	2.5108	1.0927	2.1730	1.7723		2.5116	3.0807	2.5199
H9	4.4997	3.3137	5.4697	4.6606	2.1389	1.0931	2.5116	2.5116		1.7705	1.7705
H10	3.9453	2.6157	4.6592	4.4805	2.1598	1.0919	2.5199	3.0807	1.7705		1.7722
H11	3.9453	2.6157	4.6592	4.4805	2.1598	1.0919	3.0807	2.5199	1.7705	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.146	O2	N1	O3	112.809
O2	N1	O4	117.407	O2	C5	C6	105.761
O2	C5	H7	109.131	O2	C5	H8	109.131
O3	N1	O4	129.785	C5	C6	H9	109.429
C5	C6	H10	111.158	C5	C6	H11	111.158
C6	C5	H7	112.178	C6	C5	H8	112.178
H7	C5	H8	108.377	H9	C6	H10	108.258
H9	C6	H11	108.258	H10	C6	H11	108.487

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

using model chemistry: B3PW91/6-311G*

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	0.475
2	O	-0.261
3	O	-0.247
4	O	-0.257
5	C	-0.235
6	C	-0.678
7	H	0.242
8	H	0.242
9	H	0.235
10	H	0.242
11	H	0.242

	x	y	z	Total
	-3.383	0.190	0.000	3.388
CHELPG
AIM
ESP

	x	y	z
x	8.253	-0.156	0.000
y	-0.156	6.323	0.000
z	0.000	0.000	4.275

<r²>	177.475
(<r²>)^1/2	13.322

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

using model chemistry: B3PW91/6-311G*

States and conformations

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