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	hartrees
Energy at 0K	-359.556850
Energy at 298.15K	-359.564645
HF Energy	-359.556850
Nuclear repulsion energy	249.927274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3042	16.75
2	A'	3052	2968	11.49
3	A'	3046	2962	17.75
4	A'	1745	1697	350.60
5	A'	1507	1466	1.48
6	A'	1489	1448	4.70
7	A'	1410	1371	0.36
8	A'	1383	1344	37.24
9	A'	1311	1275	233.43
10	A'	1136	1104	12.22
11	A'	1037	1009	44.07
12	A'	912	886	26.21
13	A'	847	823	243.50
14	A'	683	664	47.62
15	A'	554	539	0.67
16	A'	363	353	0.15
17	A'	218	212	0.48
18	A"	3139	3052	28.18
19	A"	3103	3018	10.20
20	A"	1473	1432	5.91
21	A"	1271	1236	0.53
22	A"	1165	1133	4.34
23	A"	814	791	0.26
24	A"	755	734	14.92
25	A"	253	246	0.52
26	A"	133	129	1.04
27	A"	78	76	0.24

Atom	x (Å)	y (Å)	z (Å)
N1	1.113	-0.320	0.000
O2	0.000	0.577	0.000
O3	2.170	0.257	0.000
O4	0.868	-1.508	0.000
C5	-1.280	-0.106	0.000
C6	-2.324	0.995	0.000
H7	-1.346	-0.746	0.894
H8	-1.346	-0.746	-0.894
H9	-3.327	0.541	0.000
H10	-2.227	1.629	0.894
H11	-2.227	1.629	-0.894

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4296	1.2039	1.2134	2.4032	3.6804	2.6516	2.6516	4.5236	3.9687	3.9687
O2	1.4296		2.1938	2.2586	1.4512	2.3615	2.0883	2.0883	3.3277	2.6196	2.6196
O3	1.2039	2.1938		2.1933	3.4696	4.5547	3.7643	3.7643	5.5051	4.6918	4.6918
O4	1.2134	2.2586	2.1933		2.5652	4.0565	2.5069	2.5069	4.6693	4.4961	4.4961
C5	2.4032	1.4512	3.4696	2.5652		1.5173	1.1011	1.1011	2.1472	2.1689	2.1689
C6	3.6804	2.3615	4.5547	4.0565	1.5173		2.1872	2.1872	1.1010	1.1002	1.1002
H7	2.6516	2.0883	3.7643	2.5069	1.1011	2.1872		1.7882	2.5258	2.5320	3.0997
H8	2.6516	2.0883	3.7643	2.5069	1.1011	2.1872	1.7882		2.5258	3.0997	2.5320
H9	4.5236	3.3277	5.5051	4.6693	2.1472	1.1010	2.5258	2.5258		1.7871	1.7871
H10	3.9687	2.6196	4.6918	4.4961	2.1689	1.1002	2.5320	3.0997	1.7871		1.7878
H11	3.9687	2.6196	4.6918	4.4961	2.1689	1.1002	3.0997	2.5320	1.7871	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.062	O2	N1	O3	112.540
O2	N1	O4	117.183	O2	C5	C6	105.389
O2	C5	H7	109.043	O2	C5	H8	109.043
O3	N1	O4	130.277	C5	C6	H9	109.148
C5	C6	H10	110.915	C5	C6	H11	110.915
C6	C5	H7	112.331	C6	C5	H8	112.331
H7	C5	H8	108.590	H9	C6	H10	108.557
H9	C6	H11	108.557	H10	C6	H11	108.684

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

using model chemistry: TPSSh/cc-pVDZ

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	0.415
2	O	-0.263
3	O	-0.217
4	O	-0.229
5	C	0.090
6	C	-0.067
7	H	0.056
8	H	0.056
9	H	0.047
10	H	0.056
11	H	0.056

	x	y	z	Total
	-3.147	0.195	0.000	3.153
CHELPG
AIM
ESP

	x	y	z
x	8.449	-0.256	0.000
y	-0.256	6.278	0.000
z	0.000	0.000	4.213

<r²>	179.099
(<r²>)^1/2	13.383

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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