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	hartrees
Energy at 0K	-359.277064
Energy at 298.15K	-359.284818
HF Energy	-359.277064
Nuclear repulsion energy	247.351488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3012	12.59
2	A'	3119	2952	5.90
3	A'	3093	2928	10.73
4	A'	1639	1551	284.69
5	A'	1561	1477	7.14
6	A'	1548	1466	11.34
7	A'	1471	1392	12.56
8	A'	1419	1343	1.87
9	A'	1265	1198	221.81
10	A'	1164	1102	14.61
11	A'	1054	998	47.41
12	A'	919	870	67.55
13	A'	841	796	185.89
14	A'	691	654	21.48
15	A'	547	518	1.70
16	A'	369	349	1.28
17	A'	215	204	0.66
18	A"	3203	3032	24.13
19	A"	3176	3007	1.77
20	A"	1535	1453	11.20
21	A"	1308	1238	0.02
22	A"	1198	1134	6.64
23	A"	854	808	1.96
24	A"	730	691	13.80
25	A"	244	231	0.68
26	A"	126	119	2.35
27	A"	70	66	0.38

Atom	x (Å)	y (Å)	z (Å)
N1	1.114	-0.327	0.000
O2	0.000	0.577	0.000
O3	2.201	0.242	0.000
O4	0.865	-1.542	0.000
C5	-1.314	-0.097	0.000
C6	-2.321	1.031	0.000
H7	-1.383	-0.727	0.888
H8	-1.383	-0.727	-0.888
H9	-3.332	0.614	0.000
H10	-2.206	1.657	0.886
H11	-2.206	1.657	-0.886

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4349	1.2268	1.2395	2.4395	3.6944	2.6808	2.6808	4.5450	3.9689	3.9689
O2	1.4349		2.2262	2.2877	1.4768	2.3653	2.0981	2.0981	3.3323	2.6118	2.6118
O3	1.2268	2.2262		2.2287	3.5315	4.5905	3.8176	3.8176	5.5455	4.7130	4.7130
O4	1.2395	2.2877	2.2287		2.6140	4.0946	2.5503	2.5503	4.7178	4.5220	4.5220
C5	2.4395	1.4768	3.5315	2.6140		1.5120	1.0914	1.0914	2.1395	2.1585	2.1585
C6	3.6944	2.3653	4.5905	4.0946	1.5120		2.1817	2.1817	1.0934	1.0915	1.0915
H7	2.6808	2.0981	3.8176	2.5503	1.0914	2.1817		1.7767	2.5271	2.5227	3.0844
H8	2.6808	2.0981	3.8176	2.5503	1.0914	2.1817	1.7767		2.5271	3.0844	2.5227
H9	4.5450	3.3323	5.5455	4.7178	2.1395	1.0934	2.5271	2.5271		1.7725	1.7725
H10	3.9689	2.6118	4.7130	4.5220	2.1585	1.0915	2.5227	3.0844	1.7725		1.7726
H11	3.9689	2.6118	4.7130	4.5220	2.1585	1.0915	3.0844	2.5227	1.7725	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.815	O2	N1	O3	113.292
O2	N1	O4	117.419	O2	C5	C6	104.629
O2	C5	H7	108.637	O2	C5	H8	108.637
O3	N1	O4	129.289	C5	C6	H9	109.354
C5	C6	H10	110.978	C5	C6	H11	110.978
C6	C5	H7	112.872	C6	C5	H8	112.872
H7	C5	H8	108.971	H9	C6	H10	108.438
H9	C6	H11	108.438	H10	C6	H11	108.582

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

using model chemistry: mPW1PW91/6-31G

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	0.459
2	O	-0.354
3	O	-0.244
4	O	-0.270
5	C	-0.087
6	C	-0.508
7	H	0.210
8	H	0.210
9	H	0.186
10	H	0.199
11	H	0.199

	x	y	z	Total
	-3.876	0.202	0.000	3.882
CHELPG
AIM
ESP

	x	y	z
x	8.206	-0.112	0.000
y	-0.112	6.116	0.000
z	0.000	0.000	3.822

<r²>	182.448
(<r²>)^1/2	13.507

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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