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	hartrees
Energy at 0K	-359.453902
Energy at 298.15K	-359.461566
HF Energy	-359.453902
Nuclear repulsion energy	249.240628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3022	18.65
2	A'	2993	2954	15.12
3	A'	2991	2952	16.74
4	A'	1688	1666	386.65
5	A'	1487	1468	3.65
6	A'	1469	1450	5.88
7	A'	1384	1366	0.76
8	A'	1364	1346	13.51
9	A'	1282	1266	246.19
10	A'	1111	1097	10.82
11	A'	995	983	32.64
12	A'	886	875	7.85
13	A'	811	801	224.92
14	A'	650	641	103.89
15	A'	541	534	3.16
16	A'	351	347	1.86
17	A'	215	212	0.82
18	A"	3074	3034	30.78
19	A"	3037	2998	7.70
20	A"	1457	1438	6.78
21	A"	1261	1245	0.60
22	A"	1149	1134	2.99
23	A"	807	797	0.34
24	A"	746	736	9.09
25	A"	245	242	0.42
26	A"	125	123	1.06
27	A"	64	63	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	1.124	-0.342	0.000
O2	0.000	0.577	0.000
O3	2.178	0.230	0.000
O4	0.870	-1.522	0.000
C5	-1.293	-0.084	0.000
C6	-2.328	1.027	0.000
H7	-1.371	-0.717	0.889
H8	-1.371	-0.717	-0.889
H9	-3.327	0.581	0.000
H10	-2.231	1.657	0.888
H11	-2.231	1.657	-0.888

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4515	1.1995	1.2073	2.4299	3.7130	2.6744	2.6744	4.5454	4.0047	4.0047
O2	1.4515		2.2056	2.2725	1.4515	2.3709	2.0840	2.0840	3.3271	2.6330	2.6330
O3	1.1995	2.2056		2.1863	3.4847	4.5759	3.7789	3.7789	5.5164	4.7188	4.7188
O4	1.2073	2.2725	2.1863		2.5977	4.0900	2.5420	2.5420	4.6949	4.5293	4.5293
C5	2.4299	1.4515	3.4847	2.5977		1.5184	1.0945	1.0945	2.1404	2.1677	2.1677
C6	3.7130	2.3709	4.5759	4.0900	1.5184		2.1791	2.1791	1.0945	1.0931	1.0931
H7	2.6744	2.0840	3.7789	2.5420	1.0945	2.1791		1.7786	2.5105	2.5246	3.0877
H8	2.6744	2.0840	3.7789	2.5420	1.0945	2.1791	1.7786		2.5105	3.0877	2.5246
H9	4.5454	3.3271	5.5164	4.6949	2.1404	1.0945	2.5105	2.5105		1.7742	1.7742
H10	4.0047	2.6330	4.7188	4.5293	2.1677	1.0931	2.5246	3.0877	1.7742		1.7768
H11	4.0047	2.6330	4.7188	4.5293	2.1677	1.0931	3.0877	2.5246	1.7742	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	116.207	O2	N1	O3	113.238
O2	N1	O4	117.900	O2	C5	C6	106.220
O2	C5	H7	108.696	O2	C5	H8	108.696
O3	N1	O4	128.862	C5	C6	H9	109.100
C5	C6	H10	111.049	C5	C6	H11	111.049
C6	C5	H7	112.198	C6	C5	H8	112.198
H7	C5	H8	108.705	H9	C6	H10	108.430
H9	C6	H11	108.430	H10	C6	H11	108.710

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.862
2	O	-0.482
3	O	-0.455
4	O	-0.430
5	C	0.273
6	C	-0.402
7	H	0.125
8	H	0.125
9	H	0.129
10	H	0.127
11	H	0.127

	x	y	z	Total
	-3.249	0.189	0.000	3.254
CHELPG
AIM
ESP

	x	y	z
x	10.242	-0.600	0.000
y	-0.600	7.735	0.000
z	0.000	0.000	5.543

<r²>	181.182
(<r²>)^1/2	13.460

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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