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	hartrees
Energy at 0K	-359.645172
Energy at 298.15K	-359.653005
HF Energy	-359.645172
Nuclear repulsion energy	250.315748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3008	16.37
2	A'	3061	2955	10.71
3	A'	3049	2944	12.06
4	A'	1696	1637	441.19
5	A'	1525	1472	4.04
6	A'	1502	1450	6.85
7	A'	1428	1378	1.57
8	A'	1403	1354	13.87
9	A'	1311	1266	264.86
10	A'	1142	1102	11.49
11	A'	1023	988	44.64
12	A'	918	886	35.59
13	A'	866	836	250.92
14	A'	698	674	52.43
15	A'	564	544	1.17
16	A'	369	357	0.15
17	A'	223	215	0.54
18	A"	3132	3023	28.49
19	A"	3104	2997	3.03
20	A"	1487	1436	7.62
21	A"	1295	1250	0.52
22	A"	1180	1139	3.93
23	A"	829	801	0.17
24	A"	761	734	12.71
25	A"	254	245	0.50
26	A"	127	122	1.20
27	A"	77	74	0.52

Atom	x (Å)	y (Å)	z (Å)
N1	1.115	-0.323	0.000
O2	0.000	0.563	0.000
O3	2.166	0.252	0.000
O4	0.883	-1.509	0.000
C5	-1.291	-0.101	0.000
C6	-2.323	1.007	0.000
H7	-1.369	-0.732	0.886
H8	-1.369	-0.732	-0.886
H9	-3.321	0.564	0.000
H10	-2.227	1.635	0.886
H11	-2.227	1.635	-0.886

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4241	1.1987	1.2081	2.4162	3.6863	2.6681	2.6681	4.5233	3.9729	3.9729
O2	1.4241		2.1886	2.2526	1.4523	2.3653	2.0823	2.0823	3.3209	2.6253	2.6253
O3	1.1987	2.1886		2.1787	3.4756	4.5526	3.7748	3.7748	5.4960	4.6901	4.6901
O4	1.2081	2.2526	2.1787		2.5905	4.0758	2.5417	2.5417	4.6873	4.5101	4.5101
C5	2.4162	1.4523	3.4756	2.5905		1.5143	1.0906	1.0906	2.1357	2.1620	2.1620
C6	3.6863	2.3653	4.5526	4.0758	1.5143		2.1728	2.1728	1.0917	1.0902	1.0902
H7	2.6681	2.0823	3.7748	2.5417	1.0906	2.1728		1.7729	2.5051	2.5175	3.0789
H8	2.6681	2.0823	3.7748	2.5417	1.0906	2.1728	1.7729		2.5051	3.0789	2.5175
H9	4.5233	3.3209	5.4960	4.6873	2.1357	1.0917	2.5051	2.5051		1.7690	1.7690
H10	3.9729	2.6253	4.6901	4.5101	2.1620	1.0902	2.5175	3.0789	1.7690		1.7722
H11	3.9729	2.6253	4.6901	4.5101	2.1620	1.0902	3.0789	2.5175	1.7690	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.274	O2	N1	O3	112.830
O2	N1	O4	117.457	O2	C5	C6	105.727
O2	C5	H7	109.120	O2	C5	H8	109.120
O3	N1	O4	129.713	C5	C6	H9	108.994
C5	C6	H10	111.171	C5	C6	H11	111.171
C6	C5	H7	112.021	C6	C5	H8	112.021
H7	C5	H8	108.738	H9	C6	H10	108.340
H9	C6	H11	108.340	H10	C6	H11	108.740

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

using model chemistry: B3LYP/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	0.211
2	O	-0.138
3	O	-0.144
4	O	-0.170
5	C	-0.104
6	C	-0.321
7	H	0.139
8	H	0.139
9	H	0.123
10	H	0.133
11	H	0.133

	x	y	z	Total
	-3.552	0.202	0.000	3.558
CHELPG
AIM
ESP

	x	y	z
x	8.991	-0.208	0.000
y	-0.208	6.965	0.000
z	0.000	0.000	4.861

<r²>	180.056
(<r²>)^1/2	13.419

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

using model chemistry: B3LYP/TZVP

States and conformations

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