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	hartrees
Energy at 0K	-359.482355
Energy at 298.15K	-359.490287
HF Energy	-359.482355
Nuclear repulsion energy	253.038794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	2975	9.16
2	A'	3107	2940	6.25
3	A'	3064	2899	7.23
4	A'	1769	1674	543.29
5	A'	1534	1451	2.00
6	A'	1503	1423	7.28
7	A'	1450	1372	25.47
8	A'	1416	1339	85.72
9	A'	1372	1298	199.92
10	A'	1161	1098	19.87
11	A'	1076	1018	89.02
12	A'	978	925	193.26
13	A'	924	875	60.86
14	A'	752	712	8.04
15	A'	597	564	3.30
16	A'	393	371	1.94
17	A'	234	222	0.33
18	A"	3169	2999	18.01
19	A"	3145	2976	0.45
20	A"	1486	1406	7.93
21	A"	1313	1242	1.13
22	A"	1188	1124	4.79
23	A"	827	782	0.37
24	A"	801	758	15.55
25	A"	222	210	0.81
26	A"	109	103	0.21
27	A"	94	89	1.10

Atom	x (Å)	y (Å)	z (Å)
N1	1.098	-0.292	0.000
O2	0.000	0.552	0.000
O3	2.139	0.287	0.000
O4	0.890	-1.475	0.000
C5	-1.270	-0.131	0.000
C6	-2.313	0.961	0.000
H7	-1.334	-0.762	0.886
H8	-1.334	-0.762	-0.886
H9	-3.304	0.507	0.000
H10	-2.219	1.588	0.886
H11	-2.219	1.588	-0.886

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3853	1.1910	1.2008	2.3740	3.6345	2.6307	2.6307	4.4746	3.9142	3.9142
O2	1.3853		2.1550	2.2137	1.4426	2.3492	2.0718	2.0718	3.3048	2.6039	2.6039
O3	1.1910	2.1550		2.1597	3.4346	4.5028	3.7342	3.7342	5.4476	4.6330	4.6330
O4	1.2008	2.2137	2.1597		2.5438	4.0242	2.4975	2.4975	4.6390	4.4528	4.4528
C5	2.3740	1.4426	3.4346	2.5438		1.5104	1.0898	1.0898	2.1320	2.1539	2.1539
C6	3.6345	2.3492	4.5028	4.0242	1.5104		2.1715	2.1715	1.0900	1.0891	1.0891
H7	2.6307	2.0718	3.7342	2.4975	1.0898	2.1715		1.7727	2.5062	2.5110	3.0734
H8	2.6307	2.0718	3.7342	2.4975	1.0898	2.1715	1.7727		2.5062	3.0734	2.5110
H9	4.4746	3.3048	5.4476	4.6390	2.1320	1.0900	2.5062	2.5062		1.7692	1.7692
H10	3.9142	2.6039	4.6330	4.4528	2.1539	1.0891	2.5110	3.0734	1.7692		1.7718
H11	3.9142	2.6039	4.6330	4.4528	2.1539	1.0891	3.0734	2.5110	1.7692	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.157	O2	N1	O3	113.331
O2	N1	O4	117.566	O2	C5	C6	105.390
O2	C5	H7	108.998	O2	C5	H8	108.998
O3	N1	O4	129.103	C5	C6	H9	109.073
C5	C6	H10	110.863	C5	C6	H11	110.863
C6	C5	H7	112.244	C6	C5	H8	112.244
H7	C5	H8	108.842	H9	C6	H10	108.561
H9	C6	H11	108.561	H10	C6	H11	108.859

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

using model chemistry: M06-2X/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	0.311
2	O	-0.148
3	O	-0.192
4	O	-0.223
5	C	-0.129
6	C	-0.392
7	H	0.161
8	H	0.161
9	H	0.142
10	H	0.154
11	H	0.154

	x	y	z	Total
	-3.736	0.222	0.000	3.743
CHELPG
AIM
ESP

	x	y	z
x	8.435	-0.014	0.000
y	-0.014	6.768	0.000
z	0.000	0.000	4.750

<r²>	176.328
(<r²>)^1/2	13.279

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

using model chemistry: M06-2X/TZVP

States and conformations

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