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	hartrees
Energy at 0K	-359.543453
Energy at 298.15K	-359.551010
HF Energy	-359.543453
Nuclear repulsion energy	246.048561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3034	3026	25.88
2	A'	2973	2965	18.28
3	A'	2971	2963	18.60
4	A'	1645	1641	324.23
5	A'	1498	1494	3.53
6	A'	1478	1474	7.04
7	A'	1387	1384	4.02
8	A'	1359	1355	3.46
9	A'	1248	1245	259.32
10	A'	1106	1103	18.01
11	A'	978	975	24.00
12	A'	873	871	7.46
13	A'	789	787	205.55
14	A'	621	619	92.93
15	A'	516	515	4.03
16	A'	336	335	2.67
17	A'	207	207	0.67
18	A"	3048	3040	41.37
19	A"	3010	3002	12.69
20	A"	1465	1461	8.14
21	A"	1261	1257	0.25
22	A"	1150	1147	3.69
23	A"	807	805	0.36
24	A"	702	701	11.95
25	A"	250	249	0.57
26	A"	128	127	1.40
27	A"	63	62	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	1.136	-0.378	0.000
O2	0.000	0.595	0.000
O3	2.211	0.182	0.000
O4	0.849	-1.566	0.000
C5	-1.311	-0.051	0.000
C6	-2.330	1.088	0.000
H7	-1.404	-0.687	0.893
H8	-1.404	-0.687	-0.893
H9	-3.347	0.669	0.000
H10	-2.217	1.720	0.891
H11	-2.217	1.720	-0.891

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4956	1.2120	1.2216	2.4686	3.7633	2.7099	2.7099	4.6035	4.0544	4.0544
O2	1.4956		2.2492	2.3214	1.4614	2.3816	2.1001	2.1001	3.3477	2.6411	2.6411
O3	1.2120	2.2492		2.2150	3.5295	4.6305	3.8235	3.8235	5.5791	4.7716	4.7716
O4	1.2216	2.3214	2.2150		2.6383	4.1414	2.5783	2.5783	4.7542	4.5816	4.5816
C5	2.4686	1.4614	3.5295	2.6383		1.5285	1.0997	1.0997	2.1596	2.1797	2.1797
C6	3.7633	2.3816	4.6305	4.1414	1.5285		2.1917	2.1917	1.0999	1.0981	1.0981
H7	2.7099	2.1001	3.8235	2.5783	1.0997	2.1917		1.7850	2.5316	2.5400	3.1038
H8	2.7099	2.1001	3.8235	2.5783	1.0997	2.1917	1.7850		2.5316	3.1038	2.5400
H9	4.6035	3.3477	5.5791	4.7542	2.1596	1.0999	2.5316	2.5316		1.7817	1.7817
H10	4.0544	2.6411	4.7716	4.5816	2.1797	1.0981	2.5400	3.1038	1.7817		1.7825
H11	4.0544	2.6411	4.7716	4.5816	2.1797	1.0981	3.1038	2.5400	1.7817	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.189	O2	N1	O3	111.917
O2	N1	O4	117.016	O2	C5	C6	105.582
O2	C5	H7	109.364	O2	C5	H8	109.364
O3	N1	O4	131.067	C5	C6	H9	109.415
C5	C6	H10	111.108	C5	C6	H11	111.108
C6	C5	H7	111.977	C6	C5	H8	111.977
H7	C5	H8	108.509	H9	C6	H10	108.307
H9	C6	H11	108.307	H10	C6	H11	108.510

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

using model chemistry: BLYP/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	0.390
2	O	-0.256
3	O	-0.195
4	O	-0.204
5	C	-0.191
6	C	-0.604
7	H	0.210
8	H	0.210
9	H	0.208
10	H	0.216
11	H	0.216

	x	y	z	Total
	-2.929	0.131	0.000	2.932
CHELPG
AIM
ESP

	x	y	z
x	9.242	-0.511	0.000
y	-0.511	6.755	0.000
z	0.000	0.000	4.454

<r²>	185.315
(<r²>)^1/2	13.613

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

using model chemistry: BLYP/6-311G*

States and conformations

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