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	hartrees
Energy at 0K	-414.829656
Energy at 298.15K	-414.836585
HF Energy	-414.829656
Nuclear repulsion energy	355.171026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3478	86.76
2	A'	3586	3441	53.11
3	A'	3272	3139	0.39
4	A'	3232	3101	6.01
5	A'	1834	1760	568.44
6	A'	1793	1720	536.38
7	A'	1684	1615	57.27
8	A'	1509	1448	83.68
9	A'	1428	1370	5.12
10	A'	1408	1350	99.66
11	A'	1387	1331	41.62
12	A'	1238	1188	9.42
13	A'	1198	1149	83.19
14	A'	1093	1048	6.45
15	A'	987	947	5.41
16	A'	965	926	6.96
17	A'	769	738	1.90
18	A'	550	527	4.62
19	A'	531	509	4.74
20	A'	509	488	18.45
21	A'	377	361	20.50
22	A"	963	924	0.34
23	A"	809	776	63.55
24	A"	740	710	67.12
25	A"	726	696	12.12
26	A"	694	665	74.92
27	A"	567	544	48.87
28	A"	389	374	26.53
29	A"	169	162	0.47
30	A"	147	141	0.32

Atom	x (Å)	y (Å)
C1	1.285	0.398
C2	1.244	-1.069
N3	0.000	0.986
C4	0.054	-1.712
O5	2.292	1.087
N6	-1.144	-1.028
C7	-1.243	0.363
O8	-2.309	0.954
H9	2.185	-1.600
H10	-0.026	2.000
H11	-0.035	-2.794
H12	-2.027	-1.521

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4680	1.4129	2.4432	1.2199	2.8165	2.5281	3.6365	2.1918	2.0698	3.4543	3.8276
C2	1.4680		2.4017	1.3520	2.3974	2.3876	2.8694	4.0880	1.0811	3.3213	2.1469	3.3012
N3	1.4129	2.4017		2.6984	2.2945	2.3154	1.3898	2.3090	3.3854	1.0148	3.7795	3.2232
C4	2.4432	1.3520	2.6984		3.5837	1.3797	2.4475	3.5627	2.1340	3.7132	1.0852	2.0897
O5	1.2199	2.3974	2.2945	3.5837		4.0344	3.6083	4.6029	2.6889	2.4915	4.5249	5.0450
N6	2.8165	2.3876	2.3154	1.3797	4.0344		1.3946	2.2988	3.3778	3.2275	2.0851	1.0113
C7	2.5281	2.8694	1.3898	2.4475	3.6083	1.3946		1.2187	3.9505	2.0396	3.3802	2.0407
O8	3.6365	4.0880	2.3090	3.5627	4.6029	2.2988	1.2187		5.1691	2.5112	4.3834	2.4907
H9	2.1918	1.0811	3.3854	2.1340	2.6889	3.3778	3.9505	5.1691		4.2249	2.5210	4.2127
H10	2.0698	3.3213	1.0148	3.7132	2.4915	3.2275	2.0396	2.5112	4.2249		4.7938	4.0496
H11	3.4543	2.1469	3.7795	1.0852	4.5249	2.0851	3.3802	4.3834	2.5210	4.7938		2.3636
H12	3.8276	3.3012	3.2232	2.0897	5.0450	1.0113	2.0407	2.4907	4.2127	4.0496	2.3636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.025	C1	C2	H9	117.789
C1	N3	C7	128.845	C1	N3	H10	116.019
C2	C1	N3	112.938	C2	C1	O5	125.974
C2	C4	N6	121.852	C2	C4	H11	123.129
N3	C1	O5	121.089	N3	C7	N6	112.521
N3	C7	O8	124.416	C4	C2	H9	122.186
C4	N6	C7	123.820	C4	N6	H12	121.077
N6	C4	H11	115.018	N6	C7	O8	123.064
C7	N3	H10	115.136	C7	N6	H12	115.103

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: TPSSh/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	0.655
2	C	-0.295
3	N	-0.730
4	C	0.106
5	O	-0.509
6	N	-0.674
7	C	0.808
8	O	-0.507
9	H	0.196
10	H	0.372
11	H	0.205
12	H	0.372

	x	y	z	Total
	-1.191	-4.101	0.000	4.271
CHELPG
AIM
ESP

	x	y	z
x	12.020	0.414	0.000
y	0.414	9.505	0.000
z	0.000	0.000	3.524

<r²>	233.352
(<r²>)^1/2	15.276

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)