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	hartrees
Energy at 0K	-359.375843
Energy at 298.15K	-359.383821
HF Energy	-359.375843
Nuclear repulsion energy	252.697104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3037	12.98
2	A'	3109	2969	10.33
3	A'	3097	2957	10.42
4	A'	1817	1734	383.15
5	A'	1547	1477	1.98
6	A'	1526	1457	5.59
7	A'	1455	1389	15.83
8	A'	1429	1365	98.93
9	A'	1367	1305	176.70
10	A'	1165	1113	19.85
11	A'	1076	1027	71.65
12	A'	963	920	134.98
13	A'	914	872	119.37
14	A'	734	701	7.03
15	A'	587	560	1.75
16	A'	382	365	2.04
17	A'	227	217	0.50
18	A"	3191	3047	22.67
19	A"	3161	3018	6.11
20	A"	1514	1446	7.55
21	A"	1306	1247	0.66
22	A"	1193	1139	5.02
23	A"	832	795	0.06
24	A"	793	757	18.33
25	A"	262	250	0.41
26	A"	137	131	0.98
27	A"	98	93	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	1.096	-0.292	0.000
O2	0.000	0.557	0.000
O3	2.143	0.292	0.000
O4	0.880	-1.480	0.000
C5	-1.264	-0.129	0.000
C6	-2.313	0.955	0.000
H7	-1.324	-0.765	0.885
H8	-1.324	-0.765	-0.885
H9	-3.304	0.496	0.000
H10	-2.225	1.585	0.886
H11	-2.225	1.585	-0.886

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3871	1.1990	1.2072	2.3656	3.6306	2.6205	2.6205	4.4710	3.9165	3.9165
O2	1.3871		2.1599	2.2193	1.4380	2.3472	2.0703	2.0703	3.3050	2.6059	2.6059
O3	1.1990	2.1599		2.1761	3.4330	4.5058	3.7318	3.7318	5.4518	4.6410	4.6410
O4	1.2072	2.2193	2.1761		2.5338	4.0156	2.4808	2.4808	4.6278	4.4518	4.4518
C5	2.3656	1.4380	3.4330	2.5338		1.5088	1.0916	1.0916	2.1346	2.1556	2.1556
C6	3.6306	2.3472	4.5058	4.0156	1.5088		2.1723	2.1723	1.0919	1.0910	1.0910
H7	2.6205	2.0703	3.7318	2.4808	1.0916	2.1723		1.7704	2.5091	2.5164	3.0774
H8	2.6205	2.0703	3.7318	2.4808	1.0916	2.1723	1.7704		2.5091	3.0774	2.5164
H9	4.4710	3.3050	5.4518	4.6278	2.1346	1.0919	2.5091	2.5091		1.7708	1.7708
H10	3.9165	2.6059	4.6410	4.4518	2.1556	1.0910	2.5164	3.0774	1.7708		1.7723
H11	3.9165	2.6059	4.6410	4.4518	2.1556	1.0910	3.0774	2.5164	1.7708	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.713	O2	N1	O3	113.073
O2	N1	O4	117.450	O2	C5	C6	105.574
O2	C5	H7	109.087	O2	C5	H8	109.087
O3	N1	O4	129.478	C5	C6	H9	109.279
C5	C6	H10	111.003	C5	C6	H11	111.003
C6	C5	H7	112.313	C6	C5	H8	112.313
H7	C5	H8	108.370	H9	C6	H10	108.428
H9	C6	H11	108.428	H10	C6	H11	108.627

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

using model chemistry: B1B95/6-31G**

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	0.774
2	O	-0.382
3	O	-0.367
4	O	-0.381
5	C	-0.080
6	C	-0.519
7	H	0.193
8	H	0.193
9	H	0.184
10	H	0.193
11	H	0.193

	x	y	z	Total
	-3.471	0.246	0.000	3.480
CHELPG
AIM
ESP

	x	y	z
x	7.843	-0.096	0.000
y	-0.096	6.011	0.000
z	0.000	0.000	4.170

<r²>	175.651
(<r²>)^1/2	13.253

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

using model chemistry: B1B95/6-31G**

States and conformations

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