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	hartrees
Energy at 0K	-414.710912
Energy at 298.15K	-414.717644
HF Energy	-414.710912
Nuclear repulsion energy	352.147939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3498	70.07
2	A'	3489	3461	39.77
3	A'	3183	3157	0.40
4	A'	3140	3115	7.11
5	A'	1767	1753	483.84
6	A'	1725	1711	466.91
7	A'	1623	1610	53.09
8	A'	1453	1441	60.83
9	A'	1382	1371	1.15
10	A'	1350	1339	58.34
11	A'	1330	1319	86.94
12	A'	1200	1191	19.18
13	A'	1135	1126	67.00
14	A'	1052	1043	4.27
15	A'	957	949	4.84
16	A'	924	917	9.13
17	A'	741	735	2.15
18	A'	536	532	4.00
19	A'	519	515	7.29
20	A'	501	497	17.73
21	A'	368	365	17.00
22	A"	919	911	0.28
23	A"	780	774	50.19
24	A"	707	701	31.41
25	A"	700	695	24.95
26	A"	668	663	79.84
27	A"	541	537	41.41
28	A"	379	376	25.72
29	A"	164	163	0.52
30	A"	137	136	0.18

Atom	x (Å)	y (Å)
C1	1.296	0.402
C2	1.251	-1.076
N3	0.000	0.995
C4	0.054	-1.724
O5	2.312	1.091
N6	-1.152	-1.036
C7	-1.254	0.368
O8	-2.327	0.961
H9	2.198	-1.610
H10	-0.025	2.015
H11	-0.034	-2.813
H12	-2.040	-1.531

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4789	1.4250	2.4621	1.2277	2.8385	2.5496	3.6656	2.2051	2.0847	3.4789	3.8553
C2	1.4789		2.4193	1.3605	2.4130	2.4028	2.8906	4.1169	1.0876	3.3440	2.1599	3.3217
N3	1.4250	2.4193		2.7195	2.3141	2.3342	1.4016	2.3272	3.4083	1.0205	3.8078	3.2467
C4	2.4621	1.3605	2.7195		3.6085	1.3890	2.4671	3.5890	2.1468	3.7400	1.0922	2.1031
O5	1.2277	2.4130	2.3141	3.6085		4.0644	3.6382	4.6408	2.7033	2.5131	4.5542	5.0807
N6	2.8385	2.4028	2.3342	1.3890	4.0644		1.4068	2.3166	3.3988	3.2519	2.0999	1.0170
C7	2.5496	2.8906	1.4016	2.4671	3.6382	1.4068		1.2265	3.9781	2.0550	3.4064	2.0551
O8	3.6656	4.1169	2.3272	3.5890	4.6408	2.3166	1.2265		5.2044	2.5318	4.4160	2.5085
H9	2.2051	1.0876	3.4083	2.1468	2.7033	3.3988	3.9781	5.2044		4.2524	2.5352	4.2387
H10	2.0847	3.3440	1.0205	3.7400	2.5131	3.2519	2.0550	2.5318	4.2524		4.8278	4.0785
H11	3.4789	2.1599	3.8078	1.0922	4.5542	2.0999	3.4064	4.4160	2.5352	4.8278		2.3807
H12	3.8553	3.3217	3.2467	2.1031	5.0807	1.0170	2.0551	2.5085	4.2387	4.0785	2.3807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.197	C1	C2	H9	117.648
C1	N3	C7	128.842	C1	N3	H10	115.984
C2	C1	N3	112.828	C2	C1	O5	125.880
C2	C4	N6	121.828	C2	C4	H11	123.067
N3	C1	O5	121.292	N3	C7	N6	112.431
N3	C7	O8	124.492	C4	C2	H9	122.155
C4	N6	C7	123.873	C4	N6	H12	121.105
N6	C4	H11	115.105	N6	C7	O8	123.076
C7	N3	H10	115.175	C7	N6	H12	115.022

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: BLYP/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	0.568
2	C	-0.191
3	N	-0.615
4	C	0.105
5	O	-0.474
6	N	-0.569
7	C	0.695
8	O	-0.466
9	H	0.135
10	H	0.329
11	H	0.152
12	H	0.331

	x	y	z	Total
	-1.192	-3.918	0.000	4.095
CHELPG
AIM
ESP

<r²>	237.062
(<r²>)^1/2	15.397

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)