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	hartrees
Energy at 0K	-414.534061
Energy at 298.15K	-414.540921
HF Energy	-414.534061
Nuclear repulsion energy	355.020778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3515	92.05
2	A'	3512	3470	54.81
3	A'	3182	3144	1.03
4	A'	3133	3095	3.17
5	A'	1755	1733	553.48
6	A'	1716	1695	586.33
7	A'	1626	1606	52.98
8	A'	1454	1437	80.18
9	A'	1374	1357	15.67
10	A'	1356	1340	84.89
11	A'	1330	1314	21.02
12	A'	1193	1179	7.50
13	A'	1154	1140	83.00
14	A'	1059	1046	4.43
15	A'	965	953	5.98
16	A'	936	924	9.12
17	A'	752	743	2.58
18	A'	540	534	3.62
19	A'	523	517	6.45
20	A'	504	498	18.52
21	A'	372	368	18.01
22	A"	932	920	0.33
23	A"	791	782	53.21
24	A"	737	728	24.44
25	A"	708	699	18.67
26	A"	675	667	62.24
27	A"	560	553	34.76
28	A"	387	383	21.56
29	A"	163	161	0.02
30	A"	142	141	1.61

Atom	x (Å)	y (Å)
C1	1.278	0.394
C2	1.241	-1.064
N3	0.000	0.990
C4	0.053	-1.713
O5	2.289	1.089
N6	-1.140	-1.030
C7	-1.235	0.361
O8	-2.307	0.950
H9	2.189	-1.593
H10	-0.031	2.008
H11	-0.029	-2.799
H12	-2.030	-1.517

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4578	1.4106	2.4369	1.2268	2.8063	2.5131	3.6284	2.1858	2.0783	3.4504	3.8203
C2	1.4578		2.3998	1.3539	2.3938	2.3816	2.8563	4.0800	1.0856	3.3246	2.1511	3.3022
N3	1.4106	2.3998		2.7037	2.2913	2.3197	1.3860	2.3077	3.3862	1.0183	3.7898	3.2262
C4	2.4369	1.3539	2.7037		3.5844	1.3750	2.4409	3.5584	2.1389	3.7220	1.0896	2.0920
O5	1.2268	2.3938	2.2913	3.5844		4.0309	3.5983	4.5986	2.6840	2.4954	4.5268	5.0442
N6	2.8063	2.3816	2.3197	1.3750	4.0309		1.3937	2.2981	3.3763	3.2343	2.0893	1.0144
C7	2.5131	2.8563	1.3860	2.4409	3.5983	1.3937		1.2238	3.9419	2.0406	3.3821	2.0395
O8	3.6284	4.0800	2.3077	3.5584	4.5986	2.2981	1.2238		5.1656	2.5106	4.3870	2.4829
H9	2.1858	1.0856	3.3862	2.1389	2.6840	3.3763	3.9419	5.1656		4.2305	2.5246	4.2191
H10	2.0783	3.3246	1.0183	3.7220	2.4954	3.2343	2.0406	2.5106	4.2305		4.8075	4.0529
H11	3.4504	2.1511	3.7898	1.0896	4.5268	2.0893	3.3821	4.3870	2.5246	4.8075		2.3759
H12	3.8203	3.3022	3.2262	2.0920	5.0442	1.0144	2.0395	2.4829	4.2191	4.0529	2.3759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.113	C1	C2	H9	117.760
C1	N3	C7	127.960	C1	N3	H10	116.744
C2	C1	N3	113.565	C2	C1	O5	125.962
C2	C4	N6	121.557	C2	C4	H11	122.998
N3	C1	O5	120.473	N3	C7	N6	113.131
N3	C7	O8	124.201	C4	C2	H9	122.127
C4	N6	C7	123.673	C4	N6	H12	121.482
N6	C4	H11	115.444	N6	C7	O8	122.667
C7	N3	H10	115.297	C7	N6	H12	114.845

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: PBEPBE/Def2TZVPP

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	0.145
2	C	-0.174
3	N	-0.094
4	C	0.005
5	O	-0.285
6	N	-0.101
7	C	0.179
8	O	-0.294
9	H	0.120
10	H	0.188
11	H	0.121
12	H	0.189

	x	y	z	Total
	-1.221	-4.112	0.000	4.289
CHELPG
AIM
ESP

	x	y	z
x	13.648	0.347	0.000
y	0.347	11.088	0.000
z	0.000	0.000	5.500

<r²>	234.304
(<r²>)^1/2	15.307

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)