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	hartrees
Energy at 0K	-359.182004
Energy at 298.15K	-359.189965
HF Energy	-359.182004
Nuclear repulsion energy	252.525249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3045	10.11
2	A'	3077	2960	9.72
3	A'	3072	2955	12.67
4	A'	1821	1751	398.12
5	A'	1497	1440	1.90
6	A'	1472	1416	6.01
7	A'	1431	1377	86.50
8	A'	1394	1341	98.69
9	A'	1343	1292	106.58
10	A'	1150	1106	16.09
11	A'	1077	1036	65.99
12	A'	948	912	127.54
13	A'	907	872	154.79
14	A'	736	708	16.68
15	A'	589	566	0.92
16	A'	386	371	1.08
17	A'	230	221	0.36
18	A"	3171	3050	17.46
19	A"	3131	3012	9.20
20	A"	1454	1398	7.82
21	A"	1279	1230	0.75
22	A"	1166	1122	5.11
23	A"	821	790	0.06
24	A"	799	768	18.78
25	A"	259	249	0.45
26	A"	135	130	0.88
27	A"	86	82	0.35

Atom	x (Å)	y (Å)	z (Å)
N1	1.101	-0.295	0.000
O2	0.000	0.558	0.000
O3	2.142	0.291	0.000
O4	0.884	-1.479	0.000
C5	-1.265	-0.126	0.000
C6	-2.317	0.955	0.000
H7	-1.328	-0.770	0.891
H8	-1.328	-0.770	-0.891
H9	-3.315	0.493	0.000
H10	-2.229	1.591	0.892
H11	-2.229	1.591	-0.892

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3929	1.1942	1.2032	2.3723	3.6392	2.6308	2.6308	4.4854	3.9304	3.9304
O2	1.3929		2.1585	2.2202	1.4380	2.3504	2.0785	2.0785	3.3151	2.6143	2.6143
O3	1.1942	2.1585		2.1707	3.4323	4.5077	3.7363	3.7363	5.4602	4.6472	4.6472
O4	1.2032	2.2202	2.1707		2.5398	4.0211	2.4885	2.4885	4.6387	4.4629	4.4629
C5	2.3723	1.4380	3.4323	2.5398		1.5079	1.1009	1.1009	2.1408	2.1622	2.1622
C6	3.6392	2.3504	4.5077	4.0211	1.5079		2.1781	2.1781	1.0997	1.0994	1.0994
H7	2.6308	2.0785	3.7363	2.4885	1.1009	2.1781		1.7818	2.5163	2.5272	3.0928
H8	2.6308	2.0785	3.7363	2.4885	1.1009	2.1781	1.7818		2.5163	3.0928	2.5272
H9	4.4854	3.3151	5.4602	4.6387	2.1408	1.0997	2.5163	2.5163		1.7834	1.7834
H10	3.9304	2.6143	4.6472	4.4629	2.1622	1.0994	2.5272	3.0928	1.7834		1.7842
H11	3.9304	2.6143	4.6472	4.4629	2.1622	1.0994	3.0928	2.5272	1.7834	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.854	O2	N1	O3	112.867
O2	N1	O4	117.380	O2	C5	C6	105.829
O2	C5	H7	109.180	O2	C5	H8	109.180
O3	N1	O4	129.753	C5	C6	H9	109.363
C5	C6	H10	111.080	C5	C6	H11	111.080
C6	C5	H7	112.271	C6	C5	H8	112.271
H7	C5	H8	108.039	H9	C6	H10	108.382
H9	C6	H11	108.382	H10	C6	H11	108.473

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	N	0.421
2	O	-0.251
3	O	-0.223
4	O	-0.235
5	C	0.068
6	C	-0.099
7	H	0.065
8	H	0.065
9	H	0.058
10	H	0.066
11	H	0.066

	x	y	z	Total
	-3.285	0.219	0.000	3.292
CHELPG
AIM
ESP

	x	y	z
x	8.061	-0.129	0.000
y	-0.129	6.139	0.000
z	0.000	0.000	4.183

<r²>	176.137
(<r²>)^1/2	13.272

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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