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	hartrees
Energy at 0K	-359.231986
Energy at 298.15K	-359.239665
HF Energy	-359.231986
Nuclear repulsion energy	248.401064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3029	18.97
2	A'	2987	2956	15.93
3	A'	2980	2949	16.88
4	A'	1711	1694	339.78
5	A'	1486	1471	3.98
6	A'	1466	1450	6.43
7	A'	1379	1365	0.60
8	A'	1355	1341	36.13
9	A'	1283	1269	235.64
10	A'	1115	1103	15.59
11	A'	1013	1003	32.82
12	A'	891	882	7.86
13	A'	813	805	222.38
14	A'	654	647	82.33
15	A'	538	533	3.44
16	A'	352	348	1.02
17	A'	214	211	0.59
18	A"	3070	3038	29.84
19	A"	3024	2992	14.21
20	A"	1453	1438	9.50
21	A"	1260	1246	0.29
22	A"	1146	1134	4.08
23	A"	801	793	0.48
24	A"	730	722	12.17
25	A"	255	252	0.49
26	A"	134	133	1.23
27	A"	69	69	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	1.123	-0.352	0.000
O2	0.000	0.587	0.000
O3	2.188	0.213	0.000
O4	0.851	-1.537	0.000
C5	-1.290	-0.072	0.000
C6	-2.320	1.042	0.000
H7	-1.373	-0.713	0.893
H8	-1.373	-0.713	-0.893
H9	-3.331	0.608	0.000
H10	-2.218	1.677	0.892
H11	-2.218	1.677	-0.892

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4644	1.2057	1.2150	2.4293	3.7151	2.6755	2.6755	4.5571	4.0096	4.0096
O2	1.4644		2.2197	2.2878	1.4487	2.3643	2.0910	2.0910	3.3315	2.6272	2.6272
O3	1.2057	2.2197		2.2023	3.4896	4.5837	3.7863	3.7863	5.5336	4.7276	4.7276
O4	1.2150	2.2878	2.2023		2.5936	4.0872	2.5341	2.5341	4.7002	4.5319	4.5319
C5	2.4293	1.4487	3.4896	2.5936		1.5178	1.1018	1.1018	2.1520	2.1716	2.1716
C6	3.7151	2.3643	4.5837	4.0872	1.5178		2.1849	2.1849	1.1006	1.0993	1.0993
H7	2.6755	2.0910	3.7863	2.5341	1.1018	2.1849		1.7853	2.5253	2.5344	3.0997
H8	2.6755	2.0910	3.7863	2.5341	1.1018	2.1849	1.7853		2.5253	3.0997	2.5344
H9	4.5571	3.3315	5.5336	4.7002	2.1520	1.1006	2.5253	2.5253		1.7824	1.7824
H10	4.0096	2.6272	4.7276	4.5319	2.1716	1.0993	2.5344	3.0997	1.7824		1.7839
H11	4.0096	2.6272	4.7276	4.5319	2.1716	1.0993	3.0997	2.5344	1.7824	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.007	O2	N1	O3	112.102
O2	N1	O4	116.960	O2	C5	C6	105.670
O2	C5	H7	109.386	O2	C5	H8	109.386
O3	N1	O4	130.938	C5	C6	H9	109.522
C5	C6	H10	111.145	C5	C6	H11	111.145
C6	C5	H7	112.060	C6	C5	H8	112.060
H7	C5	H8	108.222	H9	C6	H10	108.237
H9	C6	H11	108.237	H10	C6	H11	108.461

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

using model chemistry: PBEPBE/6-311G*

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	0.401
2	O	-0.241
3	O	-0.206
4	O	-0.210
5	C	-0.241
6	C	-0.664
7	H	0.231
8	H	0.231
9	H	0.229
10	H	0.236
11	H	0.236

	x	y	z	Total
	-2.977	0.142	0.000	2.980
CHELPG
AIM
ESP

	x	y	z
x	9.019	-0.410	0.000
y	-0.410	6.646	0.000
z	0.000	0.000	4.443

<r²>	181.663
(<r²>)^1/2	13.478

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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