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	hartrees
Energy at 0K	-359.278116
Energy at 298.15K	-359.286042
HF Energy	-358.866756
Nuclear repulsion energy	251.413913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3171	11.89
2	A'	3098	3098	10.44
3	A'	3089	3089	9.72
4	A'	1742	1742	311.25
5	A'	1540	1540	3.19
6	A'	1518	1518	5.10
7	A'	1435	1435	0.86
8	A'	1409	1409	11.85
9	A'	1316	1316	239.10
10	A'	1155	1155	16.80
11	A'	1057	1057	62.08
12	A'	940	940	67.69
13	A'	879	879	188.77
14	A'	717	717	14.79
15	A'	574	574	0.88
16	A'	381	381	0.62
17	A'	229	229	0.47
18	A"	3181	3181	20.25
19	A"	3149	3149	5.95
20	A"	1507	1507	5.63
21	A"	1301	1301	0.69
22	A"	1195	1195	4.01
23	A"	830	830	0.15
24	A"	782	782	12.45
25	A"	258	258	0.42
26	A"	134	134	0.82
27	A"	91	91	0.26

Atom	x (Å)	y (Å)	z (Å)
N1	1.102	-0.308	0.000
O2	0.000	0.566	0.000
O3	2.157	0.274	0.000
O4	0.871	-1.497	0.000
C5	-1.270	-0.117	0.000
C6	-2.315	0.979	0.000
H7	-1.338	-0.751	0.885
H8	-1.338	-0.751	-0.885
H9	-3.309	0.529	0.000
H10	-2.219	1.607	0.886
H11	-2.219	1.607	-0.886

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4064	1.2040	1.2120	2.3803	3.6518	2.6335	2.6335	4.4899	3.9346	3.9346
O2	1.4064		2.1763	2.2396	1.4423	2.3520	2.0756	2.0756	3.3092	2.6062	2.6062
O3	1.2040	2.1763		2.1884	3.4492	4.5273	3.7479	3.7479	5.4716	4.6592	4.6592
O4	1.2120	2.2396	2.1884		2.5478	4.0356	2.4941	2.4941	4.6453	4.4688	4.4688
C5	2.3803	1.4423	3.4492	2.5478		1.5144	1.0907	1.0907	2.1386	2.1579	2.1579
C6	3.6518	2.3520	4.5273	4.0356	1.5144		2.1751	2.1751	1.0908	1.0899	1.0899
H7	2.6335	2.0756	3.7479	2.4941	1.0907	2.1751		1.7696	2.5111	2.5173	3.0775
H8	2.6335	2.0756	3.7479	2.4941	1.0907	2.1751	1.7696		2.5111	3.0775	2.5173
H9	4.4899	3.3092	5.4716	4.6453	2.1386	1.0908	2.5111	2.5111		1.7705	1.7705
H10	3.9346	2.6062	4.6592	4.4688	2.1579	1.0899	2.5173	3.0775	1.7705		1.7711
H11	3.9346	2.6062	4.6592	4.4688	2.1579	1.0899	3.0775	2.5173	1.7705	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.346	O2	N1	O3	112.738
O2	N1	O4	117.396	O2	C5	C6	105.376
O2	C5	H7	109.273	O2	C5	H8	109.273
O3	N1	O4	129.866	C5	C6	H9	109.269
C5	C6	H10	110.855	C5	C6	H11	110.855
C6	C5	H7	112.201	C6	C5	H8	112.201
H7	C5	H8	108.434	H9	C6	H10	108.558
H9	C6	H11	108.558	H10	C6	H11	108.685

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

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