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	hartrees
Energy at 0K	-357.368027
Energy at 298.15K	-357.375732
HF Energy	-357.368027
Nuclear repulsion energy	244.944285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3030	10.74
2	A'	3099	2979	5.27
3	A'	3077	2957	8.00
4	A'	1568	1507	8.21
5	A'	1556	1496	7.06
6	A'	1461	1404	177.10
7	A'	1458	1401	14.13
8	A'	1388	1334	2.69
9	A'	1156	1111	63.98
10	A'	1127	1083	181.08
11	A'	1016	976	53.02
12	A'	908	873	53.47
13	A'	834	802	111.77
14	A'	664	638	3.69
15	A'	512	492	0.83
16	A'	367	353	3.00
17	A'	218	210	0.36
18	A"	3172	3049	22.93
19	A"	3145	3023	1.80
20	A"	1545	1485	10.21
21	A"	1304	1253	0.19
22	A"	1179	1133	5.03
23	A"	858	825	2.75
24	A"	676	650	14.73
25	A"	249	239	0.50
26	A"	128	123	1.84
27	A"	80	77	0.04

Atom	x (Å)	y (Å)	z (Å)
N1	1.125	-0.332	0.000
O2	0.000	0.631	0.000
O3	2.242	0.220	0.000
O4	0.814	-1.551	0.000
C5	-1.294	-0.094	0.000
C6	-2.340	1.014	0.000
H7	-1.358	-0.725	0.890
H8	-1.358	-0.725	-0.890
H9	-3.342	0.570	0.000
H10	-2.230	1.641	0.890
H11	-2.230	1.641	-0.890

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4812	1.2459	1.2587	2.4310	3.7175	2.6671	2.6671	4.5569	3.9925	3.9925
O2	1.4812		2.2795	2.3294	1.4837	2.3712	2.1156	2.1156	3.3421	2.6045	2.6045
O3	1.2459	2.2795		2.2759	3.5502	4.6504	3.8271	3.8271	5.5946	4.7759	4.7759
O4	1.2587	2.3294	2.2759		2.5623	4.0653	2.4884	2.4884	4.6653	4.4994	4.4994
C5	2.4310	1.4837	3.5502	2.5623		1.5239	1.0928	1.0928	2.1524	2.1628	2.1628
C6	3.7175	2.3712	4.6504	4.0653	1.5239		2.1863	2.1863	1.0956	1.0938	1.0938
H7	2.6671	2.1156	3.8271	2.4884	1.0928	2.1863		1.7808	2.5304	2.5209	3.0860
H8	2.6671	2.1156	3.8271	2.4884	1.0928	2.1863	1.7808		2.5304	3.0860	2.5209
H9	4.5569	3.3421	5.5946	4.6653	2.1524	1.0956	2.5304	2.5304		1.7815	1.7815
H10	3.9925	2.6045	4.7759	4.4994	2.1628	1.0938	2.5209	3.0860	1.7815		1.7793
H11	3.9925	2.6045	4.7759	4.4994	2.1628	1.0938	3.0860	2.5209	1.7815	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	110.158	O2	N1	O3	113.129
O2	N1	O4	116.228	O2	C5	C6	104.061
O2	C5	H7	109.456	O2	C5	H8	109.456
O3	N1	O4	130.642	C5	C6	H9	109.423
C5	C6	H10	110.345	C5	C6	H11	110.345
C6	C5	H7	112.295	C6	C5	H8	112.295
H7	C5	H8	109.135	H9	C6	H10	108.919
H9	C6	H11	108.919	H10	C6	H11	108.858

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

using model chemistry: B3PW91/3-21G

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	0.515
2	O	-0.314
3	O	-0.264
4	O	-0.281
5	C	-0.211
6	C	-0.651
7	H	0.247
8	H	0.247
9	H	0.229
10	H	0.242
11	H	0.242

	x	y	z	Total
	-3.217	0.078	0.000	3.218
CHELPG
AIM
ESP

	x	y	z
x	8.043	-0.219	0.000
y	-0.219	5.663	0.000
z	0.000	0.000	3.529

<r²>	183.660
(<r²>)^1/2	13.552

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

using model chemistry: B3PW91/3-21G

States and conformations

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