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	hartrees
Energy at 0K	-414.564538
Energy at 298.15K	-414.571328
HF Energy	-414.564538
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3508	77.38
2	A'	3538	3469	45.01
3	A'	3213	3150	0.52
4	A'	3167	3105	8.50
5	A'	1802	1767	513.12
6	A'	1760	1725	496.30
7	A'	1648	1615	57.59
8	A'	1477	1448	71.02
9	A'	1398	1370	3.62
10	A'	1374	1347	76.02
11	A'	1353	1327	66.51
12	A'	1213	1189	18.21
13	A'	1159	1137	68.89
14	A'	1069	1048	4.82
15	A'	970	951	4.99
16	A'	942	924	8.04
17	A'	754	739	2.00
18	A'	544	533	4.03
19	A'	527	516	6.90
20	A'	508	498	17.58
21	A'	373	366	17.89
22	A"	924	905	0.34
23	A"	784	769	57.09
24	A"	721	707	50.36
25	A"	707	693	16.13
26	A"	674	661	78.28
27	A"	545	535	43.52
28	A"	378	371	27.72
29	A"	162	159	0.46
30	A"	136	134	0.19

Atom	x (Å)	y (Å)
C1	1.292	0.390
C2	1.246	-1.070
N3	0.000	0.989
C4	0.051	-1.716
O5	2.299	1.090
N6	-1.144	-1.030
C7	-1.245	0.370
O8	-2.318	0.957
H9	2.186	-1.612
H10	-0.018	2.005
H11	-0.037	-2.801
H12	-2.031	-1.520

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4608	1.4238	2.4442	1.2262	2.8195	2.5367	3.6538	2.1926	2.0799	3.4565	3.8325
C2	1.4608		2.4064	1.3585	2.4029	2.3901	2.8772	4.0996	1.0852	3.3252	2.1542	3.3073
N3	1.4238	2.4064		2.7048	2.3009	2.3204	1.3899	2.3180	3.3975	1.0168	3.7899	3.2279
C4	2.4442	1.3585	2.7048		3.5951	1.3772	2.4554	3.5706	2.1380	3.7215	1.0889	2.0904
O5	1.2262	2.4029	2.3009	3.5951		4.0430	3.6158	4.6184	2.7042	2.4914	4.5379	5.0554
N6	2.8195	2.3901	2.3204	1.3772	4.0430		1.4041	2.3075	3.3805	3.2373	2.0886	1.0132
C7	2.5367	2.8772	1.3899	2.4554	3.6158	1.4041		1.2227	3.9624	2.0437	3.3937	2.0476
O8	3.6538	4.0996	2.3180	3.5706	4.6184	2.3075	1.2227		5.1848	2.5272	4.3957	2.4935
H9	2.1926	1.0852	3.3975	2.1380	2.7042	3.3805	3.9624	5.1848		4.2362	2.5207	4.2177
H10	2.0799	3.3252	1.0168	3.7215	2.4914	3.2373	2.0437	2.5272	4.2362		4.8063	4.0595
H11	3.4565	2.1542	3.7899	1.0889	4.5379	2.0886	3.3937	4.3957	2.5207	4.8063		2.3698
H12	3.8325	3.3073	3.2279	2.0904	5.0554	1.0132	2.0476	2.4935	4.2177	4.0595	2.3698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.246	C1	C2	H9	117.692
C1	N3	C7	128.266	C1	N3	H10	116.586
C2	C1	N3	113.331	C2	C1	O5	126.001
C2	C4	N6	121.444	C2	C4	H11	123.203
N3	C1	O5	120.667	N3	C7	N6	112.830
N3	C7	O8	124.442	C4	C2	H9	122.062
C4	N6	C7	123.882	C4	N6	H12	121.403
N6	C4	H11	115.353	N6	C7	O8	122.728
C7	N3	H10	115.148	C7	N6	H12	114.715

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: B97D3/6-31G*

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	C	0.610
2	C	-0.252
3	N	-0.679
4	C	0.103
5	O	-0.486
6	N	-0.625
7	C	0.752
8	O	-0.482
9	H	0.171
10	H	0.354
11	H	0.181
12	H	0.355

	x	y	z	Total
	-1.205	-3.986	0.000	4.164
CHELPG
AIM
ESP

	x	y	z
x	12.211	0.368	0.000
y	0.368	9.744	0.000
z	0.000	0.000	3.542

<r²>	234.708
(<r²>)^1/2	15.320

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)