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	hartrees
Energy at 0K	-359.508714
Energy at 298.15K	-359.516562
HF Energy	-359.508714
Nuclear repulsion energy	250.221884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3015	17.22
2	A'	3082	2960	11.29
3	A'	3068	2946	12.16
4	A'	1752	1683	351.95
5	A'	1546	1485	2.33
6	A'	1526	1466	5.62
7	A'	1446	1389	0.53
8	A'	1416	1360	27.42
9	A'	1335	1282	248.76
10	A'	1153	1107	16.32
11	A'	1040	999	54.15
12	A'	932	895	68.41
13	A'	881	846	197.00
14	A'	708	680	18.17
15	A'	568	545	1.27
16	A'	376	362	0.73
17	A'	225	216	0.50
18	A"	3153	3028	31.18
19	A"	3127	3003	4.38
20	A"	1515	1455	6.48
21	A"	1298	1247	0.41
22	A"	1191	1144	4.61
23	A"	831	798	0.22
24	A"	765	734	16.70
25	A"	259	248	0.44
26	A"	132	127	0.95
27	A"	80	77	0.34

Atom	x (Å)	y (Å)	z (Å)
N1	1.109	-0.312	0.000
O2	0.000	0.563	0.000
O3	2.166	0.272	0.000
O4	0.883	-1.506	0.000
C5	-1.283	-0.113	0.000
C6	-2.327	0.990	0.000
H7	-1.353	-0.749	0.888
H8	-1.353	-0.749	-0.888
H9	-3.325	0.541	0.000
H10	-2.231	1.621	0.889
H11	-2.231	1.621	-0.889

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4123	1.2075	1.2158	2.4003	3.6740	2.6535	2.6535	4.5155	3.9601	3.9601
O2	1.4123		2.1853	2.2499	1.4505	2.3657	2.0832	2.0832	3.3256	2.6245	2.6245
O3	1.2075	2.1853		2.1927	3.4706	4.5497	3.7702	3.7702	5.4979	4.6845	4.6845
O4	1.2158	2.2499	2.1927		2.5757	4.0664	2.5227	2.5227	4.6801	4.5023	4.5023
C5	2.4003	1.4505	3.4706	2.5757		1.5187	1.0939	1.0939	2.1444	2.1671	2.1671
C6	3.6740	2.3657	4.5497	4.0664	1.5187		2.1815	2.1815	1.0951	1.0940	1.0940
H7	2.6535	2.0832	3.7702	2.5227	1.0939	2.1815		1.7754	2.5180	2.5272	3.0890
H8	2.6535	2.0832	3.7702	2.5227	1.0939	2.1815	1.7754		2.5180	3.0890	2.5272
H9	4.5155	3.3256	5.4979	4.6801	2.1444	1.0951	2.5180	2.5180		1.7759	1.7759
H10	3.9601	2.6245	4.6845	4.5023	2.1671	1.0940	2.5272	3.0890	1.7759		1.7770
H11	3.9601	2.6245	4.6845	4.5023	2.1671	1.0940	3.0890	2.5272	1.7759	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.947	O2	N1	O3	112.824
O2	N1	O4	117.568	O2	C5	C6	105.616
O2	C5	H7	109.113	O2	C5	H8	109.113
O3	N1	O4	129.608	C5	C6	H9	109.183
C5	C6	H10	111.048	C5	C6	H11	111.048
C6	C5	H7	112.208	C6	C5	H8	112.208
H7	C5	H8	108.488	H9	C6	H10	108.434
H9	C6	H11	108.434	H10	C6	H11	108.620

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

using model chemistry: B3LYP/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	0.750
2	O	-0.375
3	O	-0.356
4	O	-0.372
5	C	-0.035
6	C	-0.468
7	H	0.172
8	H	0.172
9	H	0.164
10	H	0.174
11	H	0.174

	x	y	z	Total
	-3.411	0.254	0.000	3.421
CHELPG
AIM
ESP

	x	y	z
x	8.071	-0.167	0.000
y	-0.167	6.097	0.000
z	0.000	0.000	4.185

<r²>	179.081
(<r²>)^1/2	13.382

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

using model chemistry: B3LYP/6-31G*

States and conformations

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