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	hartrees
Energy at 0K	-358.600772
Energy at 298.15K	-358.608795
HF Energy	-357.538080
Nuclear repulsion energy	251.572809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3174	15.32
2	A'	3104	3104	10.94
3	A'	3083	3083	13.80
4	A'	1795	1795	419.51
5	A'	1530	1530	0.69
6	A'	1503	1503	4.16
7	A'	1450	1450	13.29
8	A'	1416	1416	86.10
9	A'	1366	1366	177.20
10	A'	1163	1163	19.17
11	A'	1091	1091	74.24
12	A'	964	964	119.19
13	A'	911	911	115.25
14	A'	740	740	7.17
15	A'	587	587	2.09
16	A'	392	392	1.51
17	A'	236	236	0.32
18	A"	3184	3184	28.17
19	A"	3158	3158	6.51
20	A"	1486	1486	5.73
21	A"	1300	1300	0.94
22	A"	1192	1192	4.82
23	A"	833	833	0.10
24	A"	796	796	18.99
25	A"	263	263	0.53
26	A"	125	125	1.14
27	A"	108	108	0.22

Atom	x (Å)	y (Å)	z (Å)
N1	1.102	-0.298	0.000
O2	0.000	0.560	0.000
O3	2.147	0.289	0.000
O4	0.886	-1.488	0.000
C5	-1.270	-0.131	0.000
C6	-2.320	0.967	0.000
H7	-1.340	-0.771	0.895
H8	-1.340	-0.771	-0.895
H9	-3.324	0.512	0.000
H10	-2.220	1.602	0.895
H11	-2.220	1.602	-0.895

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3971	1.1992	1.2086	2.3780	3.6488	2.6436	2.6436	4.5002	3.9308	3.9308
O2	1.3971		2.1645	2.2313	1.4458	2.3555	2.0899	2.0899	3.3248	2.6108	2.6108
O3	1.1992	2.1645		2.1791	3.4431	4.5187	3.7534	3.7534	5.4765	4.6477	4.6477
O4	1.2086	2.2313	2.1791		2.5474	4.0382	2.5043	2.5043	4.6615	4.4719	4.4719
C5	2.3780	1.4458	3.4431	2.5474		1.5196	1.1021	1.1021	2.1529	2.1699	2.1699
C6	3.6488	2.3555	4.5187	4.0382	1.5196		2.1866	2.1866	1.1027	1.1021	1.1021
H7	2.6436	2.0899	3.7534	2.5043	1.1021	2.1866		1.7894	2.5266	2.5308	3.0998
H8	2.6436	2.0899	3.7534	2.5043	1.1021	2.1866	1.7894		2.5266	3.0998	2.5308
H9	4.5002	3.3248	5.4765	4.6615	2.1529	1.1027	2.5266	2.5266		1.7914	1.7914
H10	3.9308	2.6108	4.6477	4.4719	2.1699	1.1021	2.5308	3.0998	1.7914		1.7907
H11	3.9308	2.6108	4.6477	4.4719	2.1699	1.1021	3.0998	2.5308	1.7914	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.525	O2	N1	O3	112.733
O2	N1	O4	117.626	O2	C5	C6	105.156
O2	C5	H7	109.480	O2	C5	H8	109.480
O3	N1	O4	129.640	C5	C6	H9	109.338
C5	C6	H10	110.712	C5	C6	H11	110.712
C6	C5	H7	112.054	C6	C5	H8	112.054
H7	C5	H8	108.545	H9	C6	H10	108.682
H9	C6	H11	108.682	H10	C6	H11	108.664

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

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

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