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	hartrees
Energy at 0K	-358.582975
Energy at 298.15K	-358.591054
HF Energy	-357.540580
Nuclear repulsion energy	252.661857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3010	13.50
2	A'	3126	2939	10.35
3	A'	3108	2922	12.46
4	A'	1880	1767	440.66
5	A'	1538	1446	0.51
6	A'	1507	1417	5.11
7	A'	1471	1383	80.98
8	A'	1430	1345	109.29
9	A'	1385	1302	98.30
10	A'	1178	1107	28.48
11	A'	1108	1042	83.64
12	A'	992	933	167.76
13	A'	934	878	64.45
14	A'	761	716	3.57
15	A'	602	566	2.61
16	A'	399	375	2.11
17	A'	239	225	0.30
18	A"	3208	3017	24.55
19	A"	3180	2990	7.81
20	A"	1490	1401	6.02
21	A"	1309	1231	1.15
22	A"	1196	1125	5.08
23	A"	836	786	0.42
24	A"	809	761	19.51
25	A"	264	248	0.50
26	A"	125	117	1.12
27	A"	109	102	0.24

Atom	x (Å)	y (Å)	z (Å)
N1	1.098	-0.289	0.000
O2	0.000	0.553	0.000
O3	2.136	0.301	0.000
O4	0.895	-1.474	0.000
C5	-1.263	-0.140	0.000
C6	-2.320	0.952	0.000
H7	-1.332	-0.779	0.893
H8	-1.332	-0.779	-0.893
H9	-3.320	0.491	0.000
H10	-2.224	1.587	0.894
H11	-2.224	1.587	-0.894

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3832	1.1940	1.2025	2.3659	3.6362	2.6355	2.6355	4.4860	3.9185	3.9185
O2	1.3832		2.1509	2.2152	1.4405	2.3541	2.0850	2.0850	3.3203	2.6109	2.6109
O3	1.1940	2.1509		2.1661	3.4278	4.5034	3.7412	3.7412	5.4592	4.6332	4.6332
O4	1.2025	2.2152	2.1661		2.5370	4.0272	2.4979	2.4979	4.6499	4.4604	4.4604
C5	2.3659	1.4405	3.4278	2.5370		1.5194	1.1007	1.1007	2.1511	2.1687	2.1687
C6	3.6362	2.3541	4.5034	4.0272	1.5194		2.1841	2.1841	1.1010	1.1005	1.1005
H7	2.6355	2.0850	3.7412	2.4979	1.1007	2.1841		1.7859	2.5220	2.5287	3.0964
H8	2.6355	2.0850	3.7412	2.4979	1.1007	2.1841	1.7859		2.5220	3.0964	2.5287
H9	4.4860	3.3203	5.4592	4.6499	2.1511	1.1010	2.5220	2.5220		1.7887	1.7887
H10	3.9185	2.6109	4.6332	4.4604	2.1687	1.1005	2.5287	3.0964	1.7887		1.7881
H11	3.9185	2.6109	4.6332	4.4604	2.1687	1.1005	3.0964	2.5287	1.7887	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.819	O2	N1	O3	112.937
O2	N1	O4	117.721	O2	C5	C6	105.345
O2	C5	H7	109.546	O2	C5	H8	109.546
O3	N1	O4	129.341	C5	C6	H9	109.313
C5	C6	H10	110.731	C5	C6	H11	110.731
C6	C5	H7	111.955	C6	C5	H8	111.955
H7	C5	H8	108.438	H9	C6	H10	108.680
H9	C6	H11	108.680	H10	C6	H11	108.656

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

using model chemistry: MP3=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: MP3=FULL/cc-pVDZ

States and conformations

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