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	hartrees
Energy at 0K	-359.505608
Energy at 298.15K	-359.513495
HF Energy	-359.505608
Nuclear repulsion energy	251.591352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3023	13.46
2	A'	3065	2956	11.14
3	A'	3058	2949	11.04
4	A'	1740	1678	450.40
5	A'	1518	1464	3.59
6	A'	1495	1442	6.75
7	A'	1425	1374	0.63
8	A'	1399	1349	47.10
9	A'	1334	1286	243.36
10	A'	1147	1106	12.98
11	A'	1044	1007	53.65
12	A'	931	897	53.43
13	A'	886	854	238.17
14	A'	717	691	39.58
15	A'	576	555	0.90
16	A'	375	361	0.30
17	A'	224	216	0.50
18	A"	3147	3034	22.66
19	A"	3113	3002	5.57
20	A"	1481	1428	8.17
21	A"	1294	1248	0.54
22	A"	1177	1135	4.10
23	A"	826	796	0.15
24	A"	776	748	13.13
25	A"	256	247	0.45
26	A"	130	125	1.11
27	A"	79	77	0.50

Atom	x (Å)	y (Å)	z (Å)
N1	1.108	-0.312	0.000
O2	0.000	0.560	0.000
O3	2.154	0.266	0.000
O4	0.884	-1.495	0.000
C5	-1.278	-0.109	0.000
C6	-2.318	0.986	0.000
H7	-1.353	-0.743	0.886
H8	-1.353	-0.743	-0.886
H9	-3.312	0.532	0.000
H10	-2.229	1.615	0.886
H11	-2.229	1.615	-0.886

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4098	1.1949	1.2037	2.3949	3.6635	2.6511	2.6511	4.4996	3.9536	3.9536
O2	1.4098		2.1739	2.2365	1.4431	2.3569	2.0770	2.0770	3.3119	2.6202	2.6202
O3	1.1949	2.1739		2.1707	3.4528	4.5297	3.7553	3.7553	5.4722	4.6704	4.6704
O4	1.2037	2.2365	2.1707		2.5679	4.0501	2.5209	2.5209	4.6595	4.4879	4.4879
C5	2.3949	1.4431	3.4528	2.5679		1.5099	1.0920	1.0920	2.1322	2.1591	2.1591
C6	3.6635	2.3569	4.5297	4.0501	1.5099		2.1688	2.1688	1.0921	1.0908	1.0908
H7	2.6511	2.0770	3.7553	2.5209	1.0920	2.1688		1.7728	2.4996	2.5148	3.0769
H8	2.6511	2.0770	3.7553	2.5209	1.0920	2.1688	1.7728		2.4996	3.0769	2.5148
H9	4.4996	3.3119	5.4722	4.6595	2.1322	1.0921	2.4996	2.4996		1.7693	1.7693
H10	3.9536	2.6202	4.6704	4.4879	2.1591	1.0908	2.5148	3.0769	1.7693		1.7729
H11	3.9536	2.6202	4.6704	4.4879	2.1591	1.0908	3.0769	2.5148	1.7693	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.165	O2	N1	O3	112.892
O2	N1	O4	117.469	O2	C5	C6	105.886
O2	C5	H7	109.246	O2	C5	H8	109.246
O3	N1	O4	129.639	C5	C6	H9	109.006
C5	C6	H10	111.213	C5	C6	H11	111.213
C6	C5	H7	111.930	C6	C5	H8	111.930
H7	C5	H8	108.532	H9	C6	H10	108.302
H9	C6	H11	108.302	H10	C6	H11	108.718

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

using model chemistry: B3PW91/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	0.221
2	O	-0.124
3	O	-0.151
4	O	-0.176
5	C	-0.126
6	C	-0.333
7	H	0.143
8	H	0.143
9	H	0.128
10	H	0.137
11	H	0.137

	x	y	z	Total
	-3.550	0.202	0.000	3.556
CHELPG
AIM
ESP

	x	y	z
x	8.833	-0.170	0.000
y	-0.170	6.877	0.000
z	0.000	0.000	4.813

<r²>	178.097
(<r²>)^1/2	13.345

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

using model chemistry: B3PW91/TZVP

States and conformations

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