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	hartrees
Energy at 0K	-359.548399
Energy at 298.15K	-359.556336
HF Energy	-359.548399
Nuclear repulsion energy	252.496496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3008	12.89
2	A'	3084	2943	10.53
3	A'	3075	2933	10.37
4	A'	1761	1680	468.83
5	A'	1527	1457	3.27
6	A'	1502	1433	6.75
7	A'	1436	1370	3.92
8	A'	1410	1345	65.69
9	A'	1350	1288	228.36
10	A'	1156	1103	13.85
11	A'	1059	1010	62.98
12	A'	945	902	99.07
13	A'	906	864	193.21
14	A'	733	699	26.33
15	A'	586	559	1.23
16	A'	382	364	0.67
17	A'	228	217	0.47
18	A"	3165	3019	22.13
19	A"	3133	2989	4.75
20	A"	1487	1419	8.29
21	A"	1303	1243	0.63
22	A"	1185	1130	4.26
23	A"	829	791	0.05
24	A"	788	752	14.00
25	A"	257	245	0.45
26	A"	130	124	1.01
27	A"	81	78	0.56

Atom	x (Å)	y (Å)	z (Å)
N1	1.103	-0.303	0.000
O2	0.000	0.555	0.000
O3	2.145	0.277	0.000
O4	0.887	-1.484	0.000
C5	-1.273	-0.118	0.000
C6	-2.315	0.971	0.000
H7	-1.344	-0.751	0.885
H8	-1.344	-0.751	-0.885
H9	-3.306	0.515	0.000
H10	-2.227	1.600	0.885
H11	-2.227	1.600	-0.885

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3975	1.1921	1.2010	2.3828	3.6476	2.6406	2.6406	4.4837	3.9364	3.9364
O2	1.3975		2.1629	2.2239	1.4397	2.3520	2.0728	2.0728	3.3058	2.6146	2.6146
O3	1.1921	2.1629		2.1640	3.4401	4.5135	3.7433	3.7433	5.4556	4.6531	4.6531
O4	1.2010	2.2239	2.1640		2.5552	4.0346	2.5096	2.5096	4.6444	4.4713	4.4713
C5	2.3828	1.4397	3.4401	2.5552		1.5075	1.0905	1.0905	2.1292	2.1556	2.1556
C6	3.6476	2.3520	4.5135	4.0346	1.5075		2.1659	2.1659	1.0907	1.0895	1.0895
H7	2.6406	2.0728	3.7433	2.5096	1.0905	2.1659		1.7704	2.4965	2.5112	3.0726
H8	2.6406	2.0728	3.7433	2.5096	1.0905	2.1659	1.7704		2.4965	3.0726	2.5112
H9	4.4837	3.3058	5.4556	4.6444	2.1292	1.0907	2.4965	2.4965		1.7674	1.7674
H10	3.9364	2.6146	4.6531	4.4713	2.1556	1.0895	2.5112	3.0726	1.7674		1.7708
H11	3.9364	2.6146	4.6531	4.4713	2.1556	1.0895	3.0726	2.5112	1.7674	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.235	O2	N1	O3	113.041
O2	N1	O4	117.506	O2	C5	C6	105.861
O2	C5	H7	109.234	O2	C5	H8	109.234
O3	N1	O4	129.453	C5	C6	H9	109.014
C5	C6	H10	111.184	C5	C6	H11	111.184
C6	C5	H7	111.956	C6	C5	H8	111.956
H7	C5	H8	108.525	H9	C6	H10	108.327
H9	C6	H11	108.327	H10	C6	H11	108.720

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

using model chemistry: mPW1PW91/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	0.218
2	O	-0.116
3	O	-0.151
4	O	-0.179
5	C	-0.128
6	C	-0.322
7	H	0.141
8	H	0.141
9	H	0.126
10	H	0.135
11	H	0.135

	x	y	z	Total
	-3.595	0.210	0.000	3.601
CHELPG
AIM
ESP

	x	y	z
x	8.660	-0.120	0.000
y	-0.120	6.793	0.000
z	0.000	0.000	4.768

<r²>	176.935
(<r²>)^1/2	13.302

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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