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	hartrees
Energy at 0K	-359.375732
Energy at 298.15K	-359.383630
HF Energy	-359.375732
Nuclear repulsion energy	251.401476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3021	14.18
2	A'	3089	2955	11.26
3	A'	3077	2944	11.39
4	A'	1791	1714	363.51
5	A'	1541	1474	2.49
6	A'	1522	1456	5.73
7	A'	1445	1383	1.99
8	A'	1420	1358	77.96
9	A'	1353	1294	207.67
10	A'	1158	1108	18.24
11	A'	1059	1013	62.13
12	A'	946	905	96.47
13	A'	899	860	165.43
14	A'	724	693	12.38
15	A'	579	554	1.18
16	A'	381	364	1.22
17	A'	227	217	0.46
18	A"	3169	3032	24.80
19	A"	3139	3003	6.37
20	A"	1510	1445	7.73
21	A"	1299	1243	0.42
22	A"	1188	1137	4.82
23	A"	829	793	0.22
24	A"	781	747	17.30
25	A"	260	249	0.41
26	A"	136	130	0.96
27	A"	82	79	0.36

Atom	x (Å)	y (Å)	z (Å)
N1	1.103	-0.303	0.000
O2	0.000	0.559	0.000
O3	2.154	0.283	0.000
O4	0.884	-1.494	0.000
C5	-1.274	-0.120	0.000
C6	-2.320	0.974	0.000
H7	-1.342	-0.756	0.888
H8	-1.342	-0.756	-0.888
H9	-3.317	0.520	0.000
H10	-2.229	1.606	0.888
H11	-2.229	1.606	-0.888

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3993	1.2033	1.2112	2.3835	3.6535	2.6400	2.6400	4.4953	3.9413	3.9413
O2	1.3993		2.1716	2.2351	1.4431	2.3573	2.0779	2.0779	3.3168	2.6183	2.6183
O3	1.2033	2.1716		2.1841	3.4512	4.5275	3.7534	3.7534	5.4757	4.6639	4.6639
O4	1.2112	2.2351	2.1841		2.5582	4.0449	2.5073	2.5073	4.6585	4.4824	4.4824
C5	2.3835	1.4431	3.4512	2.5582		1.5141	1.0944	1.0944	2.1407	2.1634	2.1634
C6	3.6535	2.3573	4.5275	4.0449	1.5141		2.1772	2.1772	1.0949	1.0939	1.0939
H7	2.6400	2.0779	3.7534	2.5073	1.0944	2.1772		1.7753	2.5132	2.5234	3.0858
H8	2.6400	2.0779	3.7534	2.5073	1.0944	2.1772	1.7753		2.5132	3.0858	2.5234
H9	4.4953	3.3168	5.4757	4.6585	2.1407	1.0949	2.5132	2.5132		1.7752	1.7752
H10	3.9413	2.6183	4.6639	4.4824	2.1634	1.0939	2.5234	3.0858	1.7752		1.7769
H11	3.9413	2.6183	4.6639	4.4824	2.1634	1.0939	3.0858	2.5234	1.7752	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.959	O2	N1	O3	112.884
O2	N1	O4	117.596	O2	C5	C6	105.691
O2	C5	H7	109.170	O2	C5	H8	109.170
O3	N1	O4	129.520	C5	C6	H9	109.219
C5	C6	H10	111.077	C5	C6	H11	111.077
C6	C5	H7	112.161	C6	C5	H8	112.161
H7	C5	H8	108.404	H9	C6	H10	108.387
H9	C6	H11	108.387	H10	C6	H11	108.614

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

using model chemistry: B3PW91/6-31G*

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	0.766
2	O	-0.377
3	O	-0.363
4	O	-0.377
5	C	-0.088
6	C	-0.538
7	H	0.197
8	H	0.197
9	H	0.189
10	H	0.198
11	H	0.198

	x	y	z	Total
	-3.454	0.246	0.000	3.463
CHELPG
AIM
ESP

	x	y	z
x	7.997	-0.143	0.000
y	-0.143	6.080	0.000
z	0.000	0.000	4.197

<r²>	177.434
(<r²>)^1/2	13.320

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

using model chemistry: B3PW91/6-31G*

States and conformations

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