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	hartrees
Energy at 0K	-359.662255
Energy at 298.15K	-359.670065
HF Energy	-359.662255
Nuclear repulsion energy	250.632109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3012	18.34
2	A'	3052	2955	11.64
3	A'	3041	2944	13.91
4	A'	1708	1654	396.46
5	A'	1527	1478	3.03
6	A'	1508	1460	5.54
7	A'	1421	1376	0.96
8	A'	1396	1351	12.23
9	A'	1304	1263	254.47
10	A'	1139	1103	11.20
11	A'	1024	992	43.77
12	A'	910	881	26.89
13	A'	851	824	251.43
14	A'	687	665	46.98
15	A'	556	538	0.79
16	A'	362	350	0.12
17	A'	217	210	0.58
18	A"	3124	3025	32.04
19	A"	3095	2997	3.64
20	A"	1496	1448	6.17
21	A"	1287	1246	0.66
22	A"	1177	1140	3.60
23	A"	815	789	0.11
24	A"	766	742	12.72
25	A"	248	240	0.47
26	A"	132	128	0.94
27	A"	80	78	0.33

Atom	x (Å)	y (Å)	z (Å)
N1	1.113	-0.316	0.000
O2	0.000	0.574	0.000
O3	2.165	0.261	0.000
O4	0.873	-1.501	0.000
C5	-1.279	-0.110	0.000
C6	-2.325	0.986	0.000
H7	-1.343	-0.741	0.887
H8	-1.343	-0.741	-0.887
H9	-3.317	0.531	0.000
H10	-2.233	1.615	0.887
H11	-2.233	1.615	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4244	1.2002	1.2091	2.4007	3.6760	2.6454	2.6454	4.5098	3.9631	3.9631
O2	1.4244		2.1880	2.2509	1.4505	2.3615	2.0785	2.0785	3.3175	2.6185	2.6185
O3	1.2002	2.1880		2.1845	3.4646	4.5489	3.7550	3.7550	5.4893	4.6870	4.6870
O4	1.2091	2.2509	2.1845		2.5629	4.0516	2.5052	2.5052	4.6567	4.4880	4.4880
C5	2.4007	1.4505	3.4646	2.5629		1.5149	1.0909	1.0909	2.1360	2.1608	2.1608
C6	3.6760	2.3615	4.5489	4.0516	1.5149		2.1763	2.1763	1.0918	1.0905	1.0905
H7	2.6454	2.0785	3.7550	2.5052	1.0909	2.1763		1.7743	2.5102	2.5184	3.0803
H8	2.6454	2.0785	3.7550	2.5052	1.0909	2.1763	1.7743		2.5102	3.0803	2.5184
H9	4.5098	3.3175	5.4893	4.6567	2.1360	1.0918	2.5102	2.5102		1.7710	1.7710
H10	3.9631	2.6185	4.6870	4.4880	2.1608	1.0905	2.5184	3.0803	1.7710		1.7731
H11	3.9631	2.6185	4.6870	4.4880	2.1608	1.0905	3.0803	2.5184	1.7710	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.244	O2	N1	O3	112.672
O2	N1	O4	117.224	O2	C5	C6	105.544
O2	C5	H7	108.928	O2	C5	H8	108.928
O3	N1	O4	130.103	C5	C6	H9	108.975
C5	C6	H10	111.017	C5	C6	H11	111.017
C6	C5	H7	112.243	C6	C5	H8	112.243
H7	C5	H8	108.827	H9	C6	H10	108.493
H9	C6	H11	108.493	H10	C6	H11	108.776

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

using model chemistry: TPSSh/cc-pVTZ

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	0.465
2	O	-0.217
3	O	-0.236
4	O	-0.261
5	C	0.043
6	C	-0.217
7	H	0.085
8	H	0.085
9	H	0.079
10	H	0.088
11	H	0.088

	x	y	z	Total
	-3.286	0.224	0.000	3.293
CHELPG
AIM
ESP

	x	y	z
x	9.177	-0.322	0.000
y	-0.322	6.916	0.000
z	0.000	0.000	4.851

<r²>	178.690
(<r²>)^1/2	13.368

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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