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	hartrees
Energy at 0K	-357.499997
Energy at 298.15K	-357.507648
HF Energy	-357.499997
Nuclear repulsion energy	243.939393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3029	13.43
2	A'	3094	2985	5.60
3	A'	3072	2964	9.03
4	A'	1576	1521	6.51
5	A'	1564	1509	7.61
6	A'	1464	1413	9.31
7	A'	1428	1378	169.06
8	A'	1389	1340	7.95
9	A'	1149	1109	24.46
10	A'	1110	1071	215.04
11	A'	1000	965	46.66
12	A'	894	862	57.33
13	A'	820	792	112.91
14	A'	653	630	4.26
15	A'	502	484	0.90
16	A'	364	351	2.44
17	A'	217	209	0.36
18	A"	3160	3049	28.11
19	A"	3134	3024	1.18
20	A"	1552	1497	8.67
21	A"	1304	1258	0.14
22	A"	1179	1138	4.62
23	A"	859	829	1.94
24	A"	662	638	14.37
25	A"	246	238	0.53
26	A"	126	122	1.75
27	A"	76	73	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	1.130	-0.340	0.000
O2	0.000	0.635	0.000
O3	2.252	0.211	0.000
O4	0.813	-1.563	0.000
C5	-1.303	-0.088	0.000
C6	-2.345	1.030	0.000
H7	-1.369	-0.717	0.889
H8	-1.369	-0.717	-0.889
H9	-3.349	0.592	0.000
H10	-2.231	1.655	0.889
H11	-2.231	1.655	-0.889

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4927	1.2498	1.2634	2.4464	3.7357	2.6800	2.6800	4.5749	4.0086	4.0086
O2	1.4927		2.2920	2.3432	1.4898	2.3781	2.1199	2.1199	3.3488	2.6092	2.6092
O3	1.2498	2.2920		2.2843	3.5678	4.6699	3.8430	3.8430	5.6139	4.7933	4.7933
O4	1.2634	2.3432	2.2843		2.5793	4.0860	2.5037	2.5037	4.6863	4.5178	4.5178
C5	2.4464	1.4898	3.5678	2.5793		1.5281	1.0917	1.0917	2.1556	2.1654	2.1654
C6	3.7357	2.3781	4.6699	4.0860	1.5281		2.1898	2.1898	1.0948	1.0929	1.0929
H7	2.6800	2.1199	3.8430	2.5037	1.0917	2.1898		1.7789	2.5342	2.5240	3.0876
H8	2.6800	2.1199	3.8430	2.5037	1.0917	2.1898	1.7789		2.5342	3.0876	2.5240
H9	4.5749	3.3488	5.6139	4.6863	2.1556	1.0948	2.5342	2.5342		1.7805	1.7805
H10	4.0086	2.6092	4.7933	4.5178	2.1654	1.0929	2.5240	3.0876	1.7805		1.7779
H11	4.0086	2.6092	4.7933	4.5178	2.1654	1.0929	3.0876	2.5240	1.7805	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	110.219	O2	N1	O3	113.082
O2	N1	O4	116.216	O2	C5	C6	103.994
O2	C5	H7	109.441	O2	C5	H8	109.441
O3	N1	O4	130.702	C5	C6	H9	109.431
C5	C6	H10	110.313	C5	C6	H11	110.313
C6	C5	H7	112.348	C6	C5	H8	112.348
H7	C5	H8	109.121	H9	C6	H10	108.948
H9	C6	H11	108.948	H10	C6	H11	108.856

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

using model chemistry: B3LYP/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	0.513
2	O	-0.313
3	O	-0.262
4	O	-0.280
5	C	-0.164
6	C	-0.585
7	H	0.223
8	H	0.223
9	H	0.207
10	H	0.219
11	H	0.219

	x	y	z	Total
	-3.144	0.091	0.000	3.146
CHELPG
AIM
ESP

	x	y	z
x	8.117	-0.246	0.000
y	-0.246	5.688	0.000
z	0.000	0.000	3.522

<r²>	185.135
(<r²>)^1/2	13.606

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

using model chemistry: B3LYP/3-21G

States and conformations

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