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	hartrees
Energy at 0K	-357.439389
Energy at 298.15K	-357.446784
HF Energy	-357.439389
Nuclear repulsion energy	239.834997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3040	16.41
2	A'	2998	2982	9.10
3	A'	2994	2977	11.69
4	A'	1540	1532	4.55
5	A'	1525	1517	8.85
6	A'	1422	1414	5.55
7	A'	1361	1354	129.65
8	A'	1334	1326	9.75
9	A'	1109	1103	15.66
10	A'	1053	1048	215.86
11	A'	955	950	29.10
12	A'	837	833	25.50
13	A'	757	753	127.78
14	A'	608	605	8.66
15	A'	462	460	0.05
16	A'	340	338	0.77
17	A'	203	202	0.45
18	A"	3074	3057	30.43
19	A"	3038	3021	9.25
20	A"	1516	1508	7.64
21	A"	1261	1254	0.31
22	A"	1136	1129	3.00
23	A"	834	830	2.00
24	A"	609	606	9.52
25	A"	240	239	0.50
26	A"	127	126	1.52
27	A"	58	58	0.03

Atom	x (Å)	y (Å)	z (Å)
N1	1.151	-0.378	0.000
O2	0.000	0.667	0.000
O3	2.299	0.162	0.000
O4	0.788	-1.608	0.000
C5	-1.320	-0.053	0.000
C6	-2.362	1.082	0.000
H7	-1.398	-0.687	0.896
H8	-1.398	-0.687	-0.896
H9	-3.376	0.648	0.000
H10	-2.242	1.710	0.895
H11	-2.242	1.710	-0.895

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.5546	1.2685	1.2827	2.4923	3.8046	2.7195	2.7195	4.6413	4.0836	4.0836
O2	1.5546		2.3537	2.4078	1.5040	2.3986	2.1429	2.1429	3.3756	2.6301	2.6301
O3	1.2685	2.3537		2.3272	3.6254	4.7512	3.8976	3.8976	5.6952	4.8806	4.8806
O4	1.2827	2.4078	2.3272		2.6193	4.1426	2.5355	2.5355	4.7355	4.5820	4.5820
C5	2.4923	1.5040	3.6254	2.6193		1.5413	1.1002	1.1002	2.1718	2.1823	2.1823
C6	3.8046	2.3986	4.7512	4.1426	1.5413		2.2054	2.2054	1.1022	1.1001	1.1001
H7	2.7195	2.1429	3.8976	2.5355	1.1002	2.2054		1.7916	2.5489	2.5420	3.1095
H8	2.7195	2.1429	3.8976	2.5355	1.1002	2.2054	1.7916		2.5489	3.1095	2.5420
H9	4.6413	3.3756	5.6952	4.7355	2.1718	1.1022	2.5489	2.5489		1.7927	1.7927
H10	4.0836	2.6301	4.8806	4.5820	2.1823	1.1001	2.5420	3.1095	1.7927		1.7903
H11	4.0836	2.6301	4.8806	4.5820	2.1823	1.1001	3.1095	2.5420	1.7927	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	109.134	O2	N1	O3	112.578
O2	N1	O4	115.796	O2	C5	C6	103.919
O2	C5	H7	109.768	O2	C5	H8	109.768
O3	N1	O4	131.626	C5	C6	H9	109.360
C5	C6	H10	110.295	C5	C6	H11	110.295
C6	C5	H7	112.125	C6	C5	H8	112.125
H7	C5	H8	109.023	H9	C6	H10	108.976
H9	C6	H11	108.976	H10	C6	H11	108.910

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

using model chemistry: BLYP/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	0.449
2	O	-0.274
3	O	-0.232
4	O	-0.246
5	C	-0.160
6	C	-0.547
7	H	0.204
8	H	0.204
9	H	0.193
10	H	0.204
11	H	0.204

	x	y	z	Total
	-2.803	0.072	0.000	2.804
CHELPG
AIM
ESP

	x	y	z
x	8.841	-0.509	0.000
y	-0.509	5.946	0.000
z	0.000	0.000	3.612

<r²>	190.443
(<r²>)^1/2	13.800

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

using model chemistry: BLYP/3-21G

States and conformations

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