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	hartrees
Energy at 0K	-359.384786
Energy at 298.15K	-359.392777
HF Energy	-359.384786
Nuclear repulsion energy	253.561225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3009	9.02
2	A'	3103	2955	9.13
3	A'	3071	2925	7.64
4	A'	1821	1734	440.02
5	A'	1525	1452	1.07
6	A'	1497	1425	6.01
7	A'	1455	1386	111.77
8	A'	1412	1344	74.63
9	A'	1371	1305	100.91
10	A'	1164	1108	31.56
11	A'	1094	1041	98.23
12	A'	999	951	160.34
13	A'	926	882	32.02
14	A'	758	722	2.18
15	A'	604	575	3.81
16	A'	398	379	2.74
17	A'	236	225	0.30
18	A"	3172	3021	21.30
19	A"	3150	3000	1.15
20	A"	1481	1411	5.96
21	A"	1295	1233	1.36
22	A"	1184	1128	4.71
23	A"	835	795	12.16
24	A"	809	771	4.68
25	A"	236	225	0.53
26	A"	120	114	0.65
27	A"	100	95	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	1.094	-0.284	0.000
O2	0.000	0.550	0.000
O3	2.132	0.303	0.000
O4	0.891	-1.467	0.000
C5	-1.260	-0.140	0.000
C6	-2.315	0.944	0.000
H7	-1.319	-0.776	0.886
H8	-1.319	-0.776	-0.886
H9	-3.305	0.483	0.000
H10	-2.223	1.573	0.887
H11	-2.223	1.573	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3760	1.1922	1.2006	2.3581	3.6239	2.6170	2.6170	4.4653	3.9040	3.9040
O2	1.3760		2.1458	2.2057	1.4362	2.3486	2.0695	2.0695	3.3056	2.6031	2.6031
O3	1.1922	2.1458		2.1621	3.4199	4.4928	3.7221	3.7221	5.4394	4.6221	4.6221
O4	1.2006	2.2057	2.1621		2.5274	4.0119	2.4792	2.4792	4.6269	4.4418	4.4418
C5	2.3581	1.4362	3.4199	2.5274		1.5129	1.0925	1.0925	2.1379	2.1561	2.1561
C6	3.6239	2.3486	4.4928	4.0119	1.5129		2.1762	2.1762	1.0916	1.0913	1.0913
H7	2.6170	2.0695	3.7221	2.4792	1.0925	2.1762		1.7723	2.5127	2.5169	3.0788
H8	2.6170	2.0695	3.7221	2.4792	1.0925	2.1762	1.7723		2.5127	3.0788	2.5169
H9	4.4653	3.3056	5.4394	4.6269	2.1379	1.0916	2.5127	2.5127		1.7734	1.7734
H10	3.9040	2.6031	4.6221	4.4418	2.1561	1.0913	2.5169	3.0788	1.7734		1.7740
H11	3.9040	2.6031	4.6221	4.4418	2.1561	1.0913	3.0788	2.5169	1.7734	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.955	O2	N1	O3	113.144
O2	N1	O4	117.592	O2	C5	C6	105.546
O2	C5	H7	109.102	O2	C5	H8	109.102
O3	N1	O4	129.264	C5	C6	H9	109.271
C5	C6	H10	110.733	C5	C6	H11	110.733
C6	C5	H7	112.286	C6	C5	H8	112.286
H7	C5	H8	108.422	H9	C6	H10	108.659
H9	C6	H11	108.659	H10	C6	H11	108.735

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

using model chemistry: M06-2X/6-31G(2df,p)

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	0.891
2	O	-0.364
3	O	-0.404
4	O	-0.410
5	C	-0.046
6	C	-0.435
7	H	0.150
8	H	0.150
9	H	0.151
10	H	0.158
11	H	0.158

	x	y	z	Total
	-3.425	0.281	0.000	3.437
CHELPG
AIM
ESP

	x	y	z
x	8.051	-0.124	0.000
y	-0.124	6.261	0.000
z	0.000	0.000	4.626

<r²>	174.874
(<r²>)^1/2	13.224

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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