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	hartrees
Energy at 0K	-358.797218
Energy at 298.15K	-358.805266
HF Energy	-357.547830
Nuclear repulsion energy	252.629168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3036	6.28
2	A'	3137	2948	8.57
3	A'	3132	2944	6.26
4	A'	1870	1757	216.29
5	A'	1557	1463	3.51
6	A'	1538	1445	4.73
7	A'	1448	1361	1.14
8	A'	1419	1334	17.37
9	A'	1326	1246	236.08
10	A'	1175	1105	24.84
11	A'	1095	1029	68.50
12	A'	966	908	79.03
13	A'	895	841	210.55
14	A'	737	693	6.53
15	A'	588	553	0.30
16	A'	391	368	0.70
17	A'	236	221	0.44
18	A"	3241	3046	9.97
19	A"	3199	3007	7.64
20	A"	1529	1437	6.38
21	A"	1323	1243	0.65
22	A"	1207	1134	4.12
23	A"	844	793	0.28
24	A"	795	747	10.60
25	A"	271	255	0.42
26	A"	137	129	0.97
27	A"	108	101	0.12

Atom	x (Å)	y (Å)	z (Å)
N1	1.091	-0.304	0.000
O2	0.000	0.566	0.000
O3	2.147	0.276	0.000
O4	0.855	-1.492	0.000
C5	-1.257	-0.122	0.000
C6	-2.296	0.973	0.000
H7	-1.327	-0.754	0.884
H8	-1.327	-0.754	-0.884
H9	-3.290	0.529	0.000
H10	-2.195	1.598	0.884
H11	-2.195	1.598	-0.884

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3957	1.2051	1.2106	2.3549	3.6197	2.6135	2.6135	4.4595	3.8980	3.8980
O2	1.3957		2.1666	2.2283	1.4328	2.3316	2.0702	2.0702	3.2901	2.5811	2.5811
O3	1.2051	2.1666		2.1899	3.4271	4.4973	3.7300	3.7300	5.4429	4.6237	4.6237
O4	1.2106	2.2283	2.1899		2.5170	4.0000	2.4667	2.4667	4.6111	4.4300	4.4300
C5	2.3549	1.4328	3.4271	2.5170		1.5092	1.0891	1.0891	2.1347	2.1489	2.1489
C6	3.6197	2.3316	4.4973	4.0000	1.5092		2.1686	2.1686	1.0884	1.0873	1.0873
H7	2.6135	2.0702	3.7300	2.4667	1.0891	2.1686		1.7674	2.5063	2.5072	3.0676
H8	2.6135	2.0702	3.7300	2.4667	1.0891	2.1686	1.7674		2.5063	3.0676	2.5072
H9	4.4595	3.2901	5.4429	4.6111	2.1347	1.0884	2.5063	2.5063		1.7671	1.7671
H10	3.8980	2.5811	4.6237	4.4300	2.1489	1.0873	2.5072	3.0676	1.7671		1.7677
H11	3.8980	2.5811	4.6237	4.4300	2.1489	1.0873	3.0676	2.5072	1.7671	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	112.719	O2	N1	O3	112.618
O2	N1	O4	117.334	O2	C5	C6	104.816
O2	C5	H7	109.598	O2	C5	H8	109.598
O3	N1	O4	130.048	C5	C6	H9	109.466
C5	C6	H10	110.662	C5	C6	H11	110.662
C6	C5	H7	112.145	C6	C5	H8	112.145
H7	C5	H8	108.470	H9	C6	H10	108.621
H9	C6	H11	108.621	H10	C6	H11	108.757

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

using model chemistry: MP2=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: MP2=FULL/6-31G(2df,p)

States and conformations

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