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	hartrees
Energy at 0K	-359.212901
Energy at 298.15K	-359.220881
HF Energy	-359.212901
Nuclear repulsion energy	252.889477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3021	17.95
2	A'	3087	2959	12.72
3	A'	3073	2945	13.64
4	A'	1806	1731	432.53
5	A'	1537	1473	3.15
6	A'	1512	1449	6.29
7	A'	1445	1385	18.25
8	A'	1417	1358	100.77
9	A'	1364	1307	183.41
10	A'	1163	1115	17.53
11	A'	1072	1028	66.50
12	A'	956	916	125.85
13	A'	915	877	159.04
14	A'	743	712	18.40
15	A'	592	568	1.19
16	A'	387	371	1.11
17	A'	231	221	0.39
18	A"	3162	3031	32.42
19	A"	3133	3003	4.82
20	A"	1499	1437	9.71
21	A"	1314	1259	0.70
22	A"	1190	1141	4.92
23	A"	829	795	0.09
24	A"	800	766	17.26
25	A"	262	251	0.45
26	A"	135	130	1.05
27	A"	89	85	0.41

Atom	x (Å)	y (Å)	z (Å)
N1	1.100	-0.300	0.000
O2	0.000	0.554	0.000
O3	2.140	0.283	0.000
O4	0.884	-1.481	0.000
C5	-1.268	-0.123	0.000
C6	-2.311	0.965	0.000
H7	-1.334	-0.759	0.886
H8	-1.334	-0.759	-0.886
H9	-3.307	0.516	0.000
H10	-2.221	1.597	0.886
H11	-2.221	1.597	-0.886

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3924	1.1913	1.2007	2.3746	3.6380	2.6309	2.6309	4.4817	3.9256	3.9256
O2	1.3924		2.1566	2.2181	1.4370	2.3471	2.0709	2.0709	3.3069	2.6086	2.6086
O3	1.1913	2.1566		2.1648	3.4314	4.5024	3.7332	3.7332	5.4512	4.6394	4.6394
O4	1.2007	2.2181	2.1648		2.5443	4.0235	2.4948	2.4948	4.6418	4.4604	4.4604
C5	2.3746	1.4370	3.4314	2.5443		1.5072	1.0927	1.0927	2.1365	2.1565	2.1565
C6	3.6380	2.3471	4.5024	4.0235	1.5072		2.1708	2.1708	1.0927	1.0918	1.0918
H7	2.6309	2.0709	3.7332	2.4948	1.0927	2.1708		1.7712	2.5102	2.5177	3.0784
H8	2.6309	2.0709	3.7332	2.4948	1.0927	2.1708	1.7712		2.5102	3.0784	2.5177
H9	4.4817	3.3069	5.4512	4.6418	2.1365	1.0927	2.5102	2.5102		1.7702	1.7702
H10	3.9256	2.6086	4.6394	4.4604	2.1565	1.0918	2.5177	3.0784	1.7702		1.7717
H11	3.9256	2.6086	4.6394	4.4604	2.1565	1.0918	3.0784	2.5177	1.7702	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.116	O2	N1	O3	112.938
O2	N1	O4	117.418	O2	C5	C6	105.704
O2	C5	H7	109.137	O2	C5	H8	109.137
O3	N1	O4	129.644	C5	C6	H9	109.491
C5	C6	H10	111.139	C5	C6	H11	111.139
C6	C5	H7	112.246	C6	C5	H8	112.246
H7	C5	H8	108.287	H9	C6	H10	108.260
H9	C6	H11	108.260	H10	C6	H11	108.461

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

using model chemistry: PBE1PBE/6-311G*

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	0.486
2	O	-0.257
3	O	-0.253
4	O	-0.262
5	C	-0.245
6	C	-0.692
7	H	0.246
8	H	0.246
9	H	0.239
10	H	0.246
11	H	0.246

	x	y	z	Total
	-3.401	0.197	0.000	3.406
CHELPG
AIM
ESP

	x	y	z
x	8.111	-0.105	0.000
y	-0.105	6.270	0.000
z	0.000	0.000	4.270

<r²>	176.142
(<r²>)^1/2	13.272

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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