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	hartrees
Energy at 0K	-359.244486
Energy at 298.15K	-359.252456
HF Energy	-359.244486
Nuclear repulsion energy	252.780918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3023	18.67
2	A'	3085	2960	13.06
3	A'	3071	2947	14.02
4	A'	1802	1729	432.01
5	A'	1537	1475	3.19
6	A'	1512	1451	6.32
7	A'	1444	1386	14.54
8	A'	1416	1359	93.83
9	A'	1362	1307	191.86
10	A'	1162	1115	16.59
11	A'	1068	1025	63.92
12	A'	952	913	113.40
13	A'	912	875	174.89
14	A'	740	710	21.22
15	A'	591	567	1.15
16	A'	386	371	1.01
17	A'	230	221	0.40
18	A"	3160	3033	33.65
19	A"	3131	3004	4.84
20	A"	1499	1439	9.69
21	A"	1313	1260	0.69
22	A"	1190	1142	4.90
23	A"	829	796	0.06
24	A"	798	766	17.25
25	A"	262	251	0.46
26	A"	135	129	1.05
27	A"	87	84	0.43

Atom	x (Å)	y (Å)	z (Å)
N1	1.101	-0.301	0.000
O2	0.000	0.554	0.000
O3	2.141	0.281	0.000
O4	0.884	-1.482	0.000
C5	-1.269	-0.122	0.000
C6	-2.311	0.968	0.000
H7	-1.336	-0.758	0.885
H8	-1.336	-0.758	-0.885
H9	-3.308	0.519	0.000
H10	-2.220	1.599	0.886
H11	-2.220	1.599	-0.886

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3940	1.1912	1.2007	2.3773	3.6407	2.6333	2.6333	4.4845	3.9278	3.9278
O2	1.3940		2.1581	2.2194	1.4380	2.3482	2.0715	2.0715	3.3079	2.6090	2.6090
O3	1.1912	2.1581		2.1647	3.4338	4.5048	3.7353	3.7353	5.4536	4.6413	4.6413
O4	1.2007	2.2194	2.1647		2.5470	4.0262	2.4975	2.4975	4.6448	4.4625	4.4625
C5	2.3773	1.4380	3.4338	2.5470		1.5074	1.0925	1.0925	2.1367	2.1564	2.1564
C6	3.6407	2.3482	4.5048	4.0262	1.5074		2.1709	2.1709	1.0925	1.0916	1.0916
H7	2.6333	2.0715	3.7353	2.4975	1.0925	2.1709		1.7710	2.5104	2.5175	3.0781
H8	2.6333	2.0715	3.7353	2.4975	1.0925	2.1709	1.7710		2.5104	3.0781	2.5175
H9	4.4845	3.3079	5.4536	4.6448	2.1367	1.0925	2.5104	2.5104		1.7700	1.7700
H10	3.9278	2.6090	4.6413	4.4625	2.1564	1.0916	2.5175	3.0781	1.7700		1.7713
H11	3.9278	2.6090	4.6413	4.4625	2.1564	1.0916	3.0781	2.5175	1.7700	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.152	O2	N1	O3	112.948
O2	N1	O4	117.405	O2	C5	C6	105.706
O2	C5	H7	109.131	O2	C5	H8	109.131
O3	N1	O4	129.648	C5	C6	H9	109.500
C5	C6	H10	111.126	C5	C6	H11	111.126
C6	C5	H7	112.247	C6	C5	H8	112.247
H7	C5	H8	108.294	H9	C6	H10	108.269
H9	C6	H11	108.269	H10	C6	H11	108.462

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

using model chemistry: HSEh1PBE/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	0.481
2	O	-0.257
3	O	-0.250
4	O	-0.260
5	C	-0.244
6	C	-0.689
7	H	0.245
8	H	0.245
9	H	0.238
10	H	0.245
11	H	0.245

	x	y	z	Total
	-3.400	0.196	0.000	3.405
CHELPG
AIM
ESP

	x	y	z
x	8.136	-0.112	0.000
y	-0.112	6.278	0.000
z	0.000	0.000	4.274

<r²>	176.323
(<r²>)^1/2	13.279

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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