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	hartrees
Energy at 0K	-359.238534
Energy at 298.15K	-359.246234
HF Energy	-359.238534
Nuclear repulsion energy	246.407965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3028	13.79
2	A'	3098	2967	6.61
3	A'	3075	2945	11.58
4	A'	1621	1552	269.47
5	A'	1552	1486	6.87
6	A'	1540	1475	11.51
7	A'	1461	1399	11.70
8	A'	1407	1348	1.20
9	A'	1248	1195	220.19
10	A'	1155	1106	15.86
11	A'	1042	998	41.82
12	A'	904	865	50.78
13	A'	822	788	198.24
14	A'	676	648	30.59
15	A'	538	515	1.06
16	A'	362	347	0.69
17	A'	212	203	0.70
18	A"	3183	3048	26.15
19	A"	3155	3022	2.43
20	A"	1527	1462	10.83
21	A"	1299	1244	0.00
22	A"	1189	1139	6.23
23	A"	849	813	2.02
24	A"	717	687	12.88
25	A"	244	233	0.66
26	A"	126	120	2.38
27	A"	68	65	0.32

Atom	x (Å)	y (Å)	z (Å)
N1	1.120	-0.336	0.000
O2	0.000	0.583	0.000
O3	2.211	0.232	0.000
O4	0.862	-1.552	0.000
C5	-1.319	-0.089	0.000
C6	-2.327	1.042	0.000
H7	-1.391	-0.720	0.890
H8	-1.391	-0.720	-0.890
H9	-3.339	0.625	0.000
H10	-2.211	1.670	0.888
H11	-2.211	1.670	-0.888

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4488	1.2299	1.2424	2.4515	3.7120	2.6910	2.6910	4.5617	3.9889	3.9889
O2	1.4488		2.2382	2.3018	1.4803	2.3715	2.1031	2.1031	3.3396	2.6192	2.6192
O3	1.2299	2.2382		2.2363	3.5442	4.6089	3.8297	3.8297	5.5637	4.7338	4.7338
O4	1.2424	2.3018	2.2363		2.6258	4.1102	2.5605	2.5605	4.7316	4.5399	4.5399
C5	2.4515	1.4803	3.5442	2.6258		1.5149	1.0932	1.0932	2.1428	2.1629	2.1629
C6	3.7120	2.3715	4.6089	4.1102	1.5149		2.1849	2.1849	1.0952	1.0932	1.0932
H7	2.6910	2.1031	3.8297	2.5605	1.0932	2.1849		1.7796	2.5297	2.5269	3.0895
H8	2.6910	2.1031	3.8297	2.5605	1.0932	2.1849	1.7796		2.5297	3.0895	2.5269
H9	4.5617	3.3396	5.5637	4.7316	2.1428	1.0952	2.5297	2.5297		1.7752	1.7752
H10	3.9889	2.6192	4.7338	4.5399	2.1629	1.0932	2.5269	3.0895	1.7752		1.7755
H11	3.9889	2.6192	4.7338	4.5399	2.1629	1.0932	3.0895	2.5269	1.7752	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.632	O2	N1	O3	113.093
O2	N1	O4	117.382	O2	C5	C6	104.697
O2	C5	H7	108.681	O2	C5	H8	108.681
O3	N1	O4	129.525	C5	C6	H9	109.310
C5	C6	H10	111.018	C5	C6	H11	111.018
C6	C5	H7	112.802	C6	C5	H8	112.802
H7	C5	H8	108.968	H9	C6	H10	108.417
H9	C6	H11	108.417	H10	C6	H11	108.586

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	0.445
2	O	-0.345
3	O	-0.238
4	O	-0.263
5	C	-0.084
6	C	-0.498
7	H	0.205
8	H	0.205
9	H	0.182
10	H	0.195
11	H	0.195

	x	y	z	Total
	-3.808	0.193	0.000	3.813
CHELPG
AIM
ESP

	x	y	z
x	8.370	-0.170	0.000
y	-0.170	6.178	0.000
z	0.000	0.000	3.853

<r²>	183.689
(<r²>)^1/2	13.553

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)