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	hartrees
Energy at 0K	-357.662509
Energy at 298.15K	-357.670794
HF Energy	-357.662509
Nuclear repulsion energy	256.909446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	2936	35.30
2	A'	3229	2921	1.88
3	A'	3177	2874	14.99
4	A'	1841	1665	812.24
5	A'	1649	1492	0.66
6	A'	1617	1463	8.50
7	A'	1584	1433	118.92
8	A'	1546	1399	107.73
9	A'	1501	1357	151.48
10	A'	1241	1122	17.07
11	A'	1173	1061	284.10
12	A'	1094	990	13.81
13	A'	998	903	5.00
14	A'	833	753	1.77
15	A'	645	583	17.06
16	A'	419	379	6.69
17	A'	250	226	0.47
18	A"	3289	2975	29.22
19	A"	3245	2935	10.58
20	A"	1601	1449	6.20
21	A"	1408	1274	1.70
22	A"	1287	1164	4.79
23	A"	933	844	21.78
24	A"	885	801	2.20
25	A"	273	247	0.48
26	A"	127	115	0.67
27	A"	108	98	0.99

Atom	x (Å)	y (Å)	z (Å)
N1	1.086	-0.251	0.000
O2	0.000	0.508	0.000
O3	2.090	0.351	0.000
O4	0.944	-1.422	0.000
C5	-1.262	-0.177	0.000
C6	-2.317	0.904	0.000
H7	-1.320	-0.800	0.878
H8	-1.320	-0.800	-0.878
H9	-3.295	0.439	0.000
H10	-2.233	1.529	0.879
H11	-2.233	1.529	-0.879

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3253	1.1706	1.1797	2.3496	3.5939	2.6193	2.6193	4.4352	3.8673	3.8673
O2	1.3253		2.0958	2.1491	1.4363	2.3506	2.0555	2.0555	3.2957	2.6076	2.6076
O3	1.1706	2.0958		2.1114	3.3935	4.4414	3.7043	3.7043	5.3856	4.5656	4.5656
O4	1.1797	2.1491	2.1114		2.5336	4.0059	2.5065	2.5065	4.6299	4.4242	4.4242
C5	2.3496	1.4363	3.3935	2.5336		1.5104	1.0783	1.0783	2.1241	2.1504	2.1504
C6	3.5939	2.3506	4.4414	4.0059	1.5104		2.1612	2.1612	1.0828	1.0817	1.0817
H7	2.6193	2.0555	3.7043	2.5065	1.0783	2.1612		1.7561	2.4919	2.5015	3.0571
H8	2.6193	2.0555	3.7043	2.5065	1.0783	2.1612	1.7561		2.4919	3.0571	2.5015
H9	4.4352	3.2957	5.3856	4.6299	2.1241	1.0828	2.4919	2.4919		1.7572	1.7572
H10	3.8673	2.6076	4.5656	4.4242	2.1504	1.0817	2.5015	3.0571	1.7572		1.7584
H11	3.8673	2.6076	4.5656	4.4242	2.1504	1.0817	3.0571	2.5015	1.7572	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	116.542	O2	N1	O3	114.068
O2	N1	O4	118.045	O2	C5	C6	105.794
O2	C5	H7	108.818	O2	C5	H8	108.818
O3	N1	O4	127.887	C5	C6	H9	108.872
C5	C6	H10	111.034	C5	C6	H11	111.034
C6	C5	H7	112.121	C6	C5	H8	112.121
H7	C5	H8	109.033	H9	C6	H10	108.549
H9	C6	H11	108.549	H10	C6	H11	108.737

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

using model chemistry: HF/daug-cc-pVTZ

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	1.838
2	O	-0.807
3	O	-1.268
4	O	-0.752
5	C	0.057
6	C	-1.109
7	H	0.591
8	H	0.591
9	H	0.280
10	H	0.288
11	H	0.288

	x	y	z	Total
	-4.090	0.287	0.000	4.100
CHELPG
AIM
ESP

	x	y	z
x	8.215	0.038	0.000
y	0.038	6.832	0.000
z	0.000	0.000	5.073

<r²>	172.826
(<r²>)^1/2	13.146

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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