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	hartrees
Energy at 0K	-359.500135
Energy at 298.15K	-359.508099
HF Energy	-359.500135
Nuclear repulsion energy	253.484103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3000	9.39
2	A'	3101	2961	6.76
3	A'	3063	2925	7.49
4	A'	1780	1701	511.64
5	A'	1529	1461	1.69
6	A'	1499	1432	6.76
7	A'	1447	1382	51.40
8	A'	1411	1348	81.22
9	A'	1371	1309	171.30
10	A'	1159	1107	20.69
11	A'	1082	1033	99.38
12	A'	987	942	187.23
13	A'	923	882	46.96
14	A'	753	719	3.96
15	A'	598	572	3.85
16	A'	393	376	2.35
17	A'	234	224	0.34
18	A"	3161	3019	18.61
19	A"	3137	2996	0.25
20	A"	1482	1416	7.01
21	A"	1307	1248	1.34
22	A"	1185	1132	4.38
23	A"	833	796	10.95
24	A"	813	776	6.87
25	A"	224	214	0.67
26	A"	112	107	0.08
27	A"	99	95	0.97

Atom	x (Å)	y (Å)	z (Å)
N1	1.096	-0.286	0.000
O2	0.000	0.550	0.000
O3	2.133	0.299	0.000
O4	0.893	-1.468	0.000
C5	-1.266	-0.138	0.000
C6	-2.316	0.946	0.000
H7	-1.324	-0.769	0.885
H8	-1.324	-0.769	-0.885
H9	-3.303	0.488	0.000
H10	-2.224	1.573	0.885
H11	-2.224	1.573	-0.885

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3784	1.1908	1.1999	2.3668	3.6274	2.6222	2.6222	4.4667	3.9068	3.9068
O2	1.3784		2.1481	2.2071	1.4407	2.3493	2.0682	2.0682	3.3037	2.6033	2.6033
O3	1.1908	2.1481		2.1591	3.4274	4.4959	3.7258	3.7258	5.4398	4.6255	4.6255
O4	1.1999	2.2071	2.1591		2.5363	4.0160	2.4879	2.4879	4.6299	4.4445	4.4445
C5	2.3668	1.4407	3.4274	2.5363		1.5091	1.0886	1.0886	2.1310	2.1515	2.1515
C6	3.6274	2.3493	4.4959	4.0160	1.5091		2.1701	2.1701	1.0889	1.0883	1.0883
H7	2.6222	2.0682	3.7258	2.4879	1.0886	2.1701		1.7693	2.5056	2.5097	3.0707
H8	2.6222	2.0682	3.7258	2.4879	1.0886	2.1701	1.7693		2.5056	3.0707	2.5097
H9	4.4667	3.3037	5.4398	4.6299	2.1310	1.0889	2.5056	2.5056		1.7680	1.7680
H10	3.9068	2.6033	4.6255	4.4445	2.1515	1.0883	2.5097	3.0707	1.7680		1.7695
H11	3.9068	2.6033	4.6255	4.4445	2.1515	1.0883	3.0707	2.5097	1.7680	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.171	O2	N1	O3	113.269
O2	N1	O4	117.585	O2	C5	C6	105.558
O2	C5	H7	108.917	O2	C5	H8	108.917
O3	N1	O4	129.146	C5	C6	H9	109.152
C5	C6	H10	110.822	C5	C6	H11	110.822
C6	C5	H7	112.305	C6	C5	H8	112.305
H7	C5	H8	108.713	H9	C6	H10	108.602
H9	C6	H11	108.602	H10	C6	H11	108.785

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

using model chemistry: M06-2X/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	0.479
2	O	-0.200
3	O	-0.245
4	O	-0.275
5	C	-0.055
6	C	-0.327
7	H	0.130
8	H	0.130
9	H	0.112
10	H	0.125
11	H	0.125

	x	y	z	Total
	-3.599	0.268	0.000	3.609
CHELPG
AIM
ESP

	x	y	z
x	8.551	-0.104	0.000
y	-0.104	6.717	0.000
z	0.000	0.000	4.770

<r²>	175.532
(<r²>)^1/2	13.249

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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