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	hartrees
Energy at 0K	-72.027039
Energy at 298.15K	-72.034809
HF Energy	-72.027039
Nuclear repulsion energy	139.129974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3012	28.48
2	A'	3059	2965	13.95
3	A'	3035	2942	18.18
4	A'	1675	1624	385.93
5	A'	1526	1480	3.46
6	A'	1505	1459	6.14
7	A'	1428	1384	1.71
8	A'	1393	1350	13.99
9	A'	1300	1260	275.69
10	A'	1131	1096	13.85
11	A'	1013	982	61.00
12	A'	913	885	108.20
13	A'	873	846	151.89
14	A'	692	671	12.39
15	A'	552	535	2.93
16	A'	367	356	1.04
17	A'	219	213	0.47
18	A"	3129	3033	50.31
19	A"	3105	3010	0.15
20	A"	1494	1448	7.16
21	A"	1283	1244	0.50
22	A"	1173	1137	3.58
23	A"	813	788	0.12
24	A"	735	713	12.53
25	A"	249	242	0.49
26	A"	127	123	1.05
27	A"	79	76	0.52

Atom	x (Å)	y (Å)	z (Å)
N1	1.115	-0.312	0.000
O2	0.000	0.568	0.000
O3	2.187	0.274	0.000
O4	0.891	-1.522	0.000
C5	-1.298	-0.116	0.000
C6	-2.344	1.001	0.000
H7	-1.366	-0.749	0.891
H8	-1.366	-0.749	-0.891
H9	-3.344	0.550	0.000
H10	-2.248	1.631	0.891
H11	-2.248	1.631	-0.891

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4202	1.2214	1.2303	2.4209	3.6996	2.6722	2.6722	4.5421	3.9850	3.9850
O2	1.4202		2.2063	2.2713	1.4672	2.3836	2.0963	2.0963	3.3445	2.6417	2.6417
O3	1.2214	2.2063		2.2145	3.5064	4.5885	3.8029	3.8029	5.5381	4.7226	4.7226
O4	1.2303	2.2713	2.2145		2.6010	4.1018	2.5462	2.5462	4.7149	4.5373	4.5373
C5	2.4209	1.4672	3.5064	2.6010		1.5303	1.0953	1.0953	2.1524	2.1796	2.1796
C6	3.6996	2.3836	4.5885	4.1018	1.5303		2.1939	2.1939	1.0972	1.0955	1.0955
H7	2.6722	2.0963	3.8029	2.5462	1.0953	2.1939		1.7828	2.5296	2.5389	3.1018
H8	2.6722	2.0963	3.8029	2.5462	1.0953	2.1939	1.7828		2.5296	3.1018	2.5389
H9	4.5421	3.3445	5.5381	4.7149	2.1524	1.0972	2.5296	2.5296		1.7786	1.7786
H10	3.9850	2.6417	4.7226	4.5373	2.1796	1.0955	2.5389	3.1018	1.7786		1.7811
H11	3.9850	2.6417	4.7226	4.5373	2.1796	1.0955	3.1018	2.5389	1.7786	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.939	O2	N1	O3	113.061
O2	N1	O4	117.764	O2	C5	C6	105.331
O2	C5	H7	108.920	O2	C5	H8	108.920
O3	N1	O4	129.175	C5	C6	H9	108.894
C5	C6	H10	111.131	C5	C6	H11	111.131
C6	C5	H7	112.295	C6	C5	H8	112.295
H7	C5	H8	108.939	H9	C6	H10	108.421
H9	C6	H11	108.421	H10	C6	H11	108.764

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

using model chemistry: B3LYP/CEP-121G*

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	0.487
2	O	-0.205
3	O	-0.265
4	O	-0.275
5	C	-0.139
6	C	-0.511
7	H	0.180
8	H	0.180
9	H	0.178
10	H	0.184
11	H	0.184

	x	y	z	Total
	-3.647	0.261	0.000	3.656
CHELPG
AIM
ESP

	x	y	z
x	8.932	-0.180	0.000
y	-0.180	6.843	0.000
z	0.000	0.000	4.724

<r²>	146.373
(<r²>)^1/2	12.098

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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