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	hartrees
Energy at 0K	-357.500020
Energy at 298.15K	-357.507694
HF Energy	-357.500020
Nuclear repulsion energy	243.929637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3029	13.42
2	A'	3094	2986	5.55
3	A'	3072	2964	9.01
4	A'	1577	1521	6.55
5	A'	1564	1509	7.53
6	A'	1466	1415	9.40
7	A'	1427	1377	168.29
8	A'	1390	1341	8.62
9	A'	1149	1109	23.94
10	A'	1110	1071	215.53
11	A'	1000	965	46.58
12	A'	894	863	57.82
13	A'	820	792	112.58
14	A'	653	630	4.18
15	A'	503	485	0.91
16	A'	364	351	2.45
17	A'	218	211	0.37
18	A"	3160	3049	28.15
19	A"	3134	3024	1.07
20	A"	1553	1498	8.66
21	A"	1305	1259	0.15
22	A"	1179	1138	4.65
23	A"	861	831	1.94
24	A"	662	638	14.36
25	A"	248	239	0.53
26	A"	127	123	1.78
27	A"	85	82	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	1.131	-0.340	0.000
O2	0.000	0.634	0.000
O3	2.253	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	-1.370	-0.717	0.889
H8	-1.370	-0.717	-0.889
H9	-3.349	0.593	0.000
H10	-2.230	1.655	0.889
H11	-2.230	1.655	-0.889

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4925	1.2500	1.2636	2.4468	3.7357	2.6805	2.6805	4.5753	4.0081	4.0081
O2	1.4925		2.2920	2.3429	1.4901	2.3780	2.1200	2.1200	3.3489	2.6088	2.6088
O3	1.2500	2.2920		2.2846	3.5684	4.6698	3.8437	3.8437	5.6142	4.7927	4.7927
O4	1.2636	2.3429	2.2846		2.5795	4.0860	2.5041	2.5041	4.6869	4.5175	4.5175
C5	2.4468	1.4901	3.5684	2.5795		1.5280	1.0916	1.0916	2.1558	2.1653	2.1653
C6	3.7357	2.3780	4.6698	4.0860	1.5280		2.1898	2.1898	1.0948	1.0929	1.0929
H7	2.6805	2.1200	3.8437	2.5041	1.0916	2.1898		1.7790	2.5346	2.5238	3.0874
H8	2.6805	2.1200	3.8437	2.5041	1.0916	2.1898	1.7790		2.5346	3.0874	2.5238
H9	4.5753	3.3489	5.6142	4.6869	2.1558	1.0948	2.5346	2.5346		1.7804	1.7804
H10	4.0081	2.6088	4.7927	4.5175	2.1653	1.0929	2.5238	3.0874	1.7804		1.7778
H11	4.0081	2.6088	4.7927	4.5175	2.1653	1.0929	3.0874	2.5238	1.7804	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	110.247	O2	N1	O3	113.089
O2	N1	O4	116.198	O2	C5	C6	103.977
O2	C5	H7	109.436	O2	C5	H8	109.436
O3	N1	O4	130.712	C5	C6	H9	109.450
C5	C6	H10	110.306	C5	C6	H11	110.306
C6	C5	H7	112.350	C6	C5	H8	112.350
H7	C5	H8	109.140	H9	C6	H10	108.949
H9	C6	H11	108.949	H10	C6	H11	108.850

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

using model chemistry: B3LYPultrafine/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
	-3.146	0.092	0.000	3.148
CHELPG
AIM
ESP

	x	y	z
x	8.117	-0.246	0.000
y	-0.246	5.687	0.000
z	0.000	0.000	3.521

<r²>	185.143
(<r²>)^1/2	13.607

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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