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	hartrees
Energy at 0K	-359.165900
Energy at 298.15K	-359.173781
HF Energy	-358.831675
Nuclear repulsion energy	250.058960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3017	15.25
2	A'	3116	2958	10.57
3	A'	3100	2943	11.16
4	A'	1741	1652	296.32
5	A'	1566	1487	3.00
6	A'	1547	1469	5.69
7	A'	1466	1391	3.78
8	A'	1425	1353	6.31
9	A'	1315	1248	260.01
10	A'	1166	1107	18.08
11	A'	1057	1003	59.63
12	A'	941	894	61.81
13	A'	869	825	206.08
14	A'	708	672	16.05
15	A'	566	537	0.83
16	A'	379	360	0.58
17	A'	228	217	0.52
18	A"	3193	3031	27.43
19	A"	3167	3006	5.28
20	A"	1536	1458	6.51
21	A"	1313	1246	0.31
22	A"	1207	1146	4.58
23	A"	842	799	0.28
24	A"	755	717	15.15
25	A"	263	250	0.48
26	A"	132	125	1.11
27	A"	89	84	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	1.105	-0.315	0.000
O2	0.000	0.568	0.000
O3	2.170	0.266	0.000
O4	0.870	-1.513	0.000
C5	-1.282	-0.110	0.000
C6	-2.317	0.997	0.000
H7	-1.353	-0.743	0.887
H8	-1.353	-0.743	-0.887
H9	-3.317	0.555	0.000
H10	-2.216	1.625	0.887
H11	-2.216	1.625	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4145	1.2131	1.2211	2.3960	3.6653	2.6474	2.6474	4.5071	3.9468	3.9468
O2	1.4145		2.1908	2.2557	1.4505	2.3568	2.0820	2.0820	3.3173	2.6102	2.6102
O3	1.2131	2.1908		2.2037	3.4726	4.5465	3.7699	3.7699	5.4948	4.6762	4.6762
O4	1.2211	2.2557	2.2037		2.5691	4.0570	2.5136	2.5136	4.6701	4.4894	4.4894
C5	2.3960	1.4505	3.4726	2.5691		1.5156	1.0918	1.0918	2.1410	2.1606	2.1606
C6	3.6653	2.3568	4.5465	4.0570	1.5156		2.1783	2.1783	1.0931	1.0916	1.0916
H7	2.6474	2.0820	3.7699	2.5136	1.0918	2.1783		1.7735	2.5164	2.5204	3.0820
H8	2.6474	2.0820	3.7699	2.5136	1.0918	2.1783	1.7735		2.5164	3.0820	2.5204
H9	4.5071	3.3173	5.4948	4.6701	2.1410	1.0931	2.5164	2.5164		1.7733	1.7733
H10	3.9468	2.6102	4.6762	4.4894	2.1606	1.0916	2.5204	3.0820	1.7733		1.7743
H11	3.9468	2.6102	4.6762	4.4894	2.1606	1.0916	3.0820	2.5204	1.7733	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.497	O2	N1	O3	112.748
O2	N1	O4	117.525	O2	C5	C6	105.208
O2	C5	H7	109.146	O2	C5	H8	109.146
O3	N1	O4	129.727	C5	C6	H9	109.242
C5	C6	H10	110.883	C5	C6	H11	110.883
C6	C5	H7	112.305	C6	C5	H8	112.305
H7	C5	H8	108.623	H9	C6	H10	108.527
H9	C6	H11	108.527	H10	C6	H11	108.715

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

using model chemistry: B2PLYP/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	0.729
2	O	-0.389
3	O	-0.342
4	O	-0.358
5	C	-0.044
6	C	-0.484
7	H	0.179
8	H	0.179
9	H	0.171
10	H	0.180
11	H	0.180

	x	y	z	Total
	-3.364	0.209	0.000	3.370
CHELPG
AIM
ESP

	x	y	z
x	8.033	-0.135	0.000
y	-0.135	6.117	0.000
z	0.000	0.000	4.158

<r²>	178.912
(<r²>)^1/2	13.376

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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