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	hartrees
Energy at 0K	-359.324979
Energy at 298.15K	-359.332337
HF Energy	-359.324979
Nuclear repulsion energy	240.682311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3037	19.94
2	A'	2998	2975	10.55
3	A'	2987	2964	15.47
4	A'	1517	1505	8.17
5	A'	1507	1496	97.55
6	A'	1500	1489	114.25
7	A'	1419	1408	4.39
8	A'	1352	1341	3.34
9	A'	1157	1148	204.11
10	A'	1104	1096	40.19
11	A'	979	972	20.70
12	A'	828	822	12.59
13	A'	735	729	171.06
14	A'	596	592	61.45
15	A'	478	474	0.44
16	A'	324	321	1.10
17	A'	195	193	0.86
18	A"	3082	3058	35.81
19	A"	3048	3025	8.22
20	A"	1491	1480	8.05
21	A"	1254	1244	0.06
22	A"	1144	1135	4.08
23	A"	827	821	1.59
24	A"	638	633	8.73
25	A"	239	237	0.63
26	A"	122	121	2.28
27	A"	51	50	0.12

Atom	x (Å)	y (Å)	z (Å)
N1	1.152	-0.397	0.000
O2	0.000	0.627	0.000
O3	2.273	0.156	0.000
O4	0.831	-1.618	0.000
C5	-1.348	-0.034	0.000
C6	-2.351	1.127	0.000
H7	-1.436	-0.667	0.897
H8	-1.436	-0.667	-0.897
H9	-3.376	0.719	0.000
H10	-2.226	1.757	0.894
H11	-2.226	1.757	-0.894

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.5413	1.2497	1.2620	2.5265	3.8199	2.7519	2.7519	4.6637	4.1048	4.1048
O2	1.5413		2.3212	2.3936	1.5015	2.4034	2.1309	2.1309	3.3775	2.6517	2.6517
O3	1.2497	2.3212		2.2853	3.6260	4.7246	3.9031	3.9031	5.6771	4.8583	4.8583
O4	1.2620	2.3936	2.2853		2.6943	4.2021	2.6165	2.6165	4.8128	4.6403	4.6403
C5	2.5265	1.5015	3.6260	2.6943		1.5336	1.1014	1.1014	2.1632	2.1853	2.1853
C6	3.8199	2.4034	4.7246	4.2021	1.5336		2.2046	2.2046	1.1035	1.1010	1.1010
H7	2.7519	2.1309	3.9031	2.6165	1.1014	2.2046		1.7933	2.5479	2.5495	3.1158
H8	2.7519	2.1309	3.9031	2.6165	1.1014	2.2046	1.7933		2.5479	3.1158	2.5495
H9	4.6637	3.3775	5.6771	4.8128	2.1632	1.1035	2.5479	2.5479		1.7887	1.7887
H10	4.1048	2.6517	4.8583	4.6403	2.1853	1.1010	2.5495	3.1158	1.7887		1.7888
H11	4.1048	2.6517	4.8583	4.6403	2.1853	1.1010	3.1158	2.5495	1.7887	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	112.254	O2	N1	O3	112.117
O2	N1	O4	116.917	O2	C5	C6	104.715
O2	C5	H7	108.933	O2	C5	H8	108.933
O3	N1	O4	130.966	C5	C6	H9	109.139
C5	C6	H10	111.026	C5	C6	H11	111.026
C6	C5	H7	112.546	C6	C5	H8	112.546
H7	C5	H8	108.996	H9	C6	H10	108.462
H9	C6	H11	108.462	H10	C6	H11	108.653

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

using model chemistry: BLYP/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	0.380
2	O	-0.306
3	O	-0.205
4	O	-0.227
5	C	-0.020
6	C	-0.380
7	H	0.156
8	H	0.156
9	H	0.140
10	H	0.153
11	H	0.153

	x	y	z	Total
	-3.330	0.158	0.000	3.334
CHELPG
AIM
ESP

	x	y	z
x	9.327	-0.549	0.000
y	-0.549	6.531	0.000
z	0.000	0.000	3.948

<r²>	191.550
(<r²>)^1/2	13.840

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

using model chemistry: BLYP/6-31G

States and conformations

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