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	hartrees
Energy at 0K	-359.515600
Energy at 298.15K	-359.523470
HF Energy	-359.515600
Nuclear repulsion energy	250.256992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3015	15.72
2	A'	3073	2952	11.71
3	A'	3062	2942	11.53
4	A'	1752	1683	352.71
5	A'	1533	1473	2.18
6	A'	1512	1453	5.41
7	A'	1436	1379	0.04
8	A'	1409	1353	36.07
9	A'	1333	1281	240.02
10	A'	1147	1102	15.93
11	A'	1037	996	54.66
12	A'	929	892	72.23
13	A'	881	846	193.42
14	A'	708	681	18.03
15	A'	568	545	1.22
16	A'	376	362	0.75
17	A'	226	217	0.49
18	A"	3150	3027	27.15
19	A"	3121	2998	6.42
20	A"	1499	1440	6.11
21	A"	1290	1240	0.44
22	A"	1184	1137	4.55
23	A"	828	795	0.26
24	A"	765	735	16.69
25	A"	257	247	0.46
26	A"	132	127	0.98
27	A"	86	83	0.32

Atom	x (Å)	y (Å)	z (Å)
N1	1.109	-0.311	0.000
O2	0.000	0.564	0.000
O3	2.166	0.273	0.000
O4	0.883	-1.505	0.000
C5	-1.283	-0.114	0.000
C6	-2.327	0.988	0.000
H7	-1.353	-0.750	0.887
H8	-1.353	-0.750	-0.887
H9	-3.324	0.539	0.000
H10	-2.232	1.619	0.888
H11	-2.232	1.619	-0.888

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4122	1.2074	1.2159	2.4001	3.6732	2.6533	2.6533	4.5138	3.9588	3.9588
O2	1.4122		2.1853	2.2496	1.4509	2.3653	2.0837	2.0837	3.3243	2.6235	2.6235
O3	1.2074	2.1853		2.1928	3.4706	4.5493	3.7702	3.7702	5.4965	4.6840	4.6840
O4	1.2159	2.2496	2.1928		2.5746	4.0647	2.5214	2.5214	4.6776	4.5002	4.5002
C5	2.4001	1.4509	3.4706	2.5746		1.5179	1.0936	1.0936	2.1429	2.1657	2.1657
C6	3.6732	2.3653	4.5493	4.0647	1.5179		2.1807	2.1807	1.0940	1.0929	1.0929
H7	2.6533	2.0837	3.7702	2.5214	1.0936	2.1807		1.7739	2.5165	2.5263	3.0873
H8	2.6533	2.0837	3.7702	2.5214	1.0936	2.1807	1.7739		2.5165	3.0873	2.5263
H9	4.5138	3.3243	5.4965	4.6776	2.1429	1.0940	2.5165	2.5165		1.7741	1.7741
H10	3.9588	2.6235	4.6840	4.5002	2.1657	1.0929	2.5263	3.0873	1.7741		1.7754
H11	3.9588	2.6235	4.6840	4.5002	2.1657	1.0929	3.0873	2.5263	1.7741	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.911	O2	N1	O3	112.834
O2	N1	O4	117.548	O2	C5	C6	105.611
O2	C5	H7	109.145	O2	C5	H8	109.145
O3	N1	O4	129.618	C5	C6	H9	109.184
C5	C6	H10	111.047	C5	C6	H11	111.047
C6	C5	H7	112.224	C6	C5	H8	112.224
H7	C5	H8	108.402	H9	C6	H10	108.433
H9	C6	H11	108.433	H10	C6	H11	108.624

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

using model chemistry: B3LYPultrafine/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	0.751
2	O	-0.385
3	O	-0.357
4	O	-0.373
5	C	0.054
6	C	-0.345
7	H	0.132
8	H	0.132
9	H	0.123
10	H	0.134
11	H	0.134

	x	y	z	Total
	-3.414	0.256	0.000	3.424
CHELPG
AIM
ESP

	x	y	z
x	8.146	-0.174	0.000
y	-0.174	6.146	0.000
z	0.000	0.000	4.231

<r²>	179.008
(<r²>)^1/2	13.379

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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