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	hartrees
Energy at 0K	-359.587686
Energy at 298.15K	-359.595247
HF Energy	-359.587686
Nuclear repulsion energy	246.447656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3024	18.51
2	A'	2973	2964	15.37
3	A'	2969	2960	14.74
4	A'	1628	1623	341.18
5	A'	1483	1478	3.24
6	A'	1464	1459	6.46
7	A'	1376	1372	2.42
8	A'	1352	1348	1.93
9	A'	1240	1237	253.25
10	A'	1098	1095	13.93
11	A'	973	970	24.85
12	A'	868	865	6.92
13	A'	785	783	210.67
14	A'	620	619	93.30
15	A'	516	515	4.05
16	A'	335	334	2.96
17	A'	207	206	0.76
18	A"	3045	3036	29.69
19	A"	3007	2998	9.67
20	A"	1451	1446	6.32
21	A"	1249	1246	0.41
22	A"	1142	1139	3.14
23	A"	805	802	0.46
24	A"	712	710	10.78
25	A"	242	241	0.52
26	A"	126	126	1.16
27	A"	62	62	0.21

Atom	x (Å)	y (Å)	z (Å)
N1	1.135	-0.372	0.000
O2	0.000	0.594	0.000
O3	2.208	0.190	0.000
O4	0.855	-1.559	0.000
C5	-1.309	-0.055	0.000
C6	-2.333	1.076	0.000
H7	-1.400	-0.689	0.891
H8	-1.400	-0.689	-0.891
H9	-3.342	0.646	0.000
H10	-2.226	1.705	0.890
H11	-2.226	1.705	-0.890

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4908	1.2105	1.2192	2.4650	3.7589	2.7057	2.7057	4.5920	4.0508	4.0508
O2	1.4908		2.2443	2.3161	1.4613	2.3826	2.0971	2.0971	3.3427	2.6426	2.6426
O3	1.2105	2.2443		2.2105	3.5253	4.6267	3.8182	3.8182	5.5687	4.7695	4.7695
O4	1.2192	2.3161	2.2105		2.6349	4.1359	2.5756	2.5756	4.7409	4.5760	4.5760
C5	2.4650	1.4613	3.5253	2.6349		1.5261	1.0966	1.0966	2.1507	2.1757	2.1757
C6	3.7589	2.3826	4.6267	4.1359	1.5261		2.1861	2.1861	1.0969	1.0953	1.0953
H7	2.7057	2.0971	3.8182	2.5756	1.0966	2.1861		1.7812	2.5194	2.5329	3.0961
H8	2.7057	2.0971	3.8182	2.5756	1.0966	2.1861	1.7812		2.5194	3.0961	2.5329
H9	4.5920	3.3427	5.5687	4.7409	2.1507	1.0969	2.5194	2.5194		1.7779	1.7779
H10	4.0508	2.6426	4.7695	4.5760	2.1757	1.0953	2.5329	3.0961	1.7779		1.7798
H11	4.0508	2.6426	4.7695	4.5760	2.1757	1.0953	3.0961	2.5329	1.7779	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.229	O2	N1	O3	111.958
O2	N1	O4	117.088	O2	C5	C6	105.774
O2	C5	H7	109.311	O2	C5	H8	109.311
O3	N1	O4	130.954	C5	C6	H9	109.060
C5	C6	H10	111.126	C5	C6	H11	111.126
C6	C5	H7	111.881	C6	C5	H8	111.881
H7	C5	H8	108.613	H9	C6	H10	108.388
H9	C6	H11	108.388	H10	C6	H11	108.672

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

using model chemistry: BLYP/cc-pVTZ

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	0.400
2	O	-0.229
3	O	-0.195
4	O	-0.220
5	C	0.040
6	C	-0.268
7	H	0.088
8	H	0.088
9	H	0.094
10	H	0.101
11	H	0.101

	x	y	z	Total
	-2.985	0.185	0.000	2.991
CHELPG
AIM
ESP

	x	y	z
x	9.893	-0.593	0.000
y	-0.593	7.276	0.000
z	0.000	0.000	5.019

<r²>	184.899
(<r²>)^1/2	13.598

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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