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	hartrees
Energy at 0K	-359.355029
Energy at 298.15K	-359.363007
HF Energy	-359.355029
Nuclear repulsion energy	252.847682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3012	10.36
2	A'	3112	2958	9.34
3	A'	3083	2930	8.02
4	A'	1834	1743	438.76
5	A'	1536	1460	0.97
6	A'	1512	1437	6.48
7	A'	1467	1394	96.26
8	A'	1427	1356	101.06
9	A'	1378	1310	111.68
10	A'	1167	1109	30.91
11	A'	1093	1039	100.40
12	A'	998	948	161.64
13	A'	926	880	39.40
14	A'	753	716	1.90
15	A'	599	569	3.75
16	A'	398	378	3.06
17	A'	237	225	0.30
18	A"	3182	3024	23.91
19	A"	3161	3004	1.60
20	A"	1496	1422	6.75
21	A"	1302	1237	1.03
22	A"	1187	1128	5.58
23	A"	824	783	1.63
24	A"	806	766	18.77
25	A"	239	227	0.65
26	A"	121	115	0.85
27	A"	98	93	0.20

Atom	x (Å)	y (Å)	z (Å)
N1	1.094	-0.287	0.000
O2	0.000	0.551	0.000
O3	2.139	0.300	0.000
O4	0.889	-1.476	0.000
C5	-1.266	-0.138	0.000
C6	-2.314	0.954	0.000
H7	-1.326	-0.773	0.887
H8	-1.326	-0.773	-0.887
H9	-3.308	0.500	0.000
H10	-2.218	1.582	0.887
H11	-2.218	1.582	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3783	1.1983	1.2068	2.3652	3.6270	2.6228	2.6228	4.4715	3.9052	3.9052
O2	1.3783		2.1534	2.2138	1.4416	2.3489	2.0732	2.0732	3.3080	2.6018	2.6018
O3	1.1983	2.1534		2.1720	3.4331	4.5005	3.7338	3.7338	5.4500	4.6272	4.6272
O4	1.2068	2.2138	2.1720		2.5371	4.0204	2.4873	2.4873	4.6386	4.4490	4.4490
C5	2.3652	1.4416	3.4331	2.5371		1.5129	1.0927	1.0927	2.1386	2.1566	2.1566
C6	3.6270	2.3489	4.5005	4.0204	1.5129		2.1783	2.1783	1.0922	1.0916	1.0916
H7	2.6228	2.0732	3.7338	2.4873	1.0927	2.1783		1.7742	2.5169	2.5184	3.0807
H8	2.6228	2.0732	3.7338	2.4873	1.0927	2.1783	1.7742		2.5169	3.0807	2.5184
H9	4.4715	3.3080	5.4500	4.6386	2.1386	1.0922	2.5169	2.5169		1.7736	1.7736
H10	3.9052	2.6018	4.6272	4.4490	2.1566	1.0916	2.5184	3.0807	1.7736		1.7746
H11	3.9052	2.6018	4.6272	4.4490	2.1566	1.0916	3.0807	2.5184	1.7736	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.998	O2	N1	O3	113.206
O2	N1	O4	117.667	O2	C5	C6	105.285
O2	C5	H7	109.004	O2	C5	H8	109.004
O3	N1	O4	129.127	C5	C6	H9	109.291
C5	C6	H10	110.753	C5	C6	H11	110.753
C6	C5	H7	112.436	C6	C5	H8	112.436
H7	C5	H8	108.553	H9	C6	H10	108.620
H9	C6	H11	108.620	H10	C6	H11	108.750

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

using model chemistry: M06-2X/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	0.790
2	O	-0.405
3	O	-0.373
4	O	-0.392
5	C	0.018
6	C	-0.395
7	H	0.153
8	H	0.153
9	H	0.144
10	H	0.153
11	H	0.153

	x	y	z	Total
	-3.569	0.260	0.000	3.579
CHELPG
AIM
ESP

	x	y	z
x	7.746	-0.013	0.000
y	-0.013	6.076	0.000
z	0.000	0.000	4.260

<r²>	175.712
(<r²>)^1/2	13.256

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

using model chemistry: M06-2X/6-31G**

States and conformations

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