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	hartrees
Energy at 0K	-359.388507
Energy at 298.15K	-359.396492
HF Energy	-359.388507
Nuclear repulsion energy	253.049544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3161	9.13
2	A'	3106	3106	9.06
3	A'	3072	3072	9.78
4	A'	1838	1838	453.07
5	A'	1506	1506	3.37
6	A'	1476	1476	17.29
7	A'	1454	1454	116.31
8	A'	1401	1401	114.11
9	A'	1359	1359	64.16
10	A'	1159	1159	31.09
11	A'	1096	1096	85.32
12	A'	985	985	187.19
13	A'	923	923	49.34
14	A'	755	755	4.94
15	A'	600	600	2.57
16	A'	396	396	2.34
17	A'	236	236	0.23
18	A"	3176	3176	23.52
19	A"	3155	3155	1.12
20	A"	1452	1452	7.74
21	A"	1289	1289	1.08
22	A"	1171	1171	5.92
23	A"	823	823	6.88
24	A"	809	809	14.87
25	A"	235	235	0.72
26	A"	118	118	0.89
27	A"	103	103	0.11

Atom	x (Å)	y (Å)	z (Å)
N1	1.097	-0.289	0.000
O2	0.000	0.553	0.000
O3	2.135	0.297	0.000
O4	0.888	-1.473	0.000
C5	-1.264	-0.136	0.000
C6	-2.314	0.951	0.000
H7	-1.323	-0.776	0.891
H8	-1.323	-0.776	-0.891
H9	-3.312	0.494	0.000
H10	-2.217	1.584	0.892
H11	-2.217	1.584	-0.892

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3821	1.1928	1.2022	2.3658	3.6289	2.6245	2.6245	4.4777	3.9098	3.9098
O2	1.3821		2.1506	2.2114	1.4395	2.3479	2.0761	2.0761	3.3128	2.6034	2.6034
O3	1.1928	2.1506		2.1655	3.4271	4.4970	3.7295	3.7295	5.4512	4.6259	4.6259
O4	1.2022	2.2114	2.1655		2.5337	4.0159	2.4840	2.4840	4.6378	4.4480	4.4480
C5	2.3658	1.4395	3.4271	2.5337		1.5110	1.0988	1.0988	2.1425	2.1593	2.1593
C6	3.6289	2.3479	4.4970	4.0159	1.5110		2.1813	2.1813	1.0983	1.0981	1.0981
H7	2.6245	2.0761	3.7295	2.4840	1.0988	2.1813		1.7825	2.5222	2.5237	3.0902
H8	2.6245	2.0761	3.7295	2.4840	1.0988	2.1813	1.7825		2.5222	3.0902	2.5237
H9	4.4777	3.3128	5.4512	4.6378	2.1425	1.0983	2.5222	2.5222		1.7843	1.7843
H10	3.9098	2.6034	4.6259	4.4480	2.1593	1.0981	2.5237	3.0902	1.7843		1.7842
H11	3.9098	2.6034	4.6259	4.4480	2.1593	1.0981	3.0902	2.5237	1.7843	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.941	O2	N1	O3	113.068
O2	N1	O4	117.505	O2	C5	C6	105.432
O2	C5	H7	109.012	O2	C5	H8	109.012
O3	N1	O4	129.427	C5	C6	H9	109.374
C5	C6	H10	110.715	C5	C6	H11	110.715
C6	C5	H7	112.434	C6	C5	H8	112.434
H7	C5	H8	108.404	H9	C6	H10	108.658
H9	C6	H11	108.658	H10	C6	H11	108.669

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

using model chemistry: M06-2X/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	0.429
2	O	-0.258
3	O	-0.226
4	O	-0.243
5	C	0.074
6	C	-0.086
7	H	0.062
8	H	0.062
9	H	0.057
10	H	0.065
11	H	0.065

	x	y	z	Total
	-3.411	0.234	0.000	3.419
CHELPG
AIM
ESP

	x	y	z
x	7.818	-0.041	0.000
y	-0.041	6.096	0.000
z	0.000	0.000	4.156

<r²>	175.550
(<r²>)^1/2	13.250

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

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

States and conformations

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