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	hartrees
Energy at 0K	-412.630410
Energy at 298.15K	-412.637870
HF Energy	-412.630410
Nuclear repulsion energy	361.311813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3506	124.09
2	A'	3833	3467	91.63
3	A'	3400	3076	1.09
4	A'	3362	3041	2.70
5	A'	1962	1775	451.57
6	A'	1944	1759	1360.51
7	A'	1821	1648	132.54
8	A'	1634	1478	115.61
9	A'	1550	1402	3.36
10	A'	1545	1397	169.02
11	A'	1520	1375	40.33
12	A'	1338	1210	20.86
13	A'	1301	1176	133.31
14	A'	1168	1057	16.50
15	A'	1074	971	8.08
16	A'	1047	947	8.75
17	A'	822	744	5.56
18	A'	609	551	4.60
19	A'	593	537	8.99
20	A'	561	508	26.43
21	A'	428	387	30.18
22	A"	1115	1009	0.04
23	A"	918	831	95.16
24	A"	871	788	50.43
25	A"	807	730	12.70
26	A"	729	659	80.18
27	A"	582	527	53.09
28	A"	433	392	27.84
29	A"	177	160	0.71
30	A"	165	150	1.40

Atom	x (Å)	y (Å)
C1	1.255	0.394
C2	1.226	-1.067
N3	0.000	0.985
C4	0.055	-1.688
O5	2.236	1.065
N6	-1.132	-1.009
C7	-1.213	0.358
O8	-2.251	0.940
H9	2.155	-1.594
H10	-0.026	1.980
H11	-0.028	-2.756
H12	-1.998	-1.491

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4610	1.3872	2.4028	1.1887	2.7692	2.4683	3.5477	2.1827	2.0383	3.4015	3.7602
C2	1.4610		2.3905	1.3257	2.3589	2.3594	2.8251	4.0143	1.0679	3.2938	2.1043	3.2527
N3	1.3872	2.3905		2.6738	2.2374	2.2937	1.3657	2.2511	3.3614	0.9949	3.7416	3.1823
C4	2.4028	1.3257	2.6738		3.5122	1.3677	2.4073	3.4957	2.1015	3.6686	1.0716	2.0631
O5	1.1887	2.3589	2.2374	3.5122		3.9560	3.5208	4.4884	2.6612	2.4395	4.4418	4.9464
N6	2.7692	2.3594	2.2937	1.3677	3.9560		1.3699	2.2470	3.3387	3.1875	2.0666	0.9912
C7	2.4683	2.8251	1.3657	2.4073	3.5208	1.3699		1.1893	3.8930	2.0100	3.3322	2.0092
O8	3.5477	4.0143	2.2511	3.4957	4.4884	2.2470	1.1893		5.0822	2.4561	4.3126	2.4438
H9	2.1827	1.0679	3.3614	2.1015	2.6612	3.3387	3.8930	5.0822		4.1870	2.4725	4.1545
H10	2.0383	3.2938	0.9949	3.6686	2.4395	3.1875	2.0100	2.4561	4.1870		4.7361	3.9925
H11	3.4015	2.1043	3.7416	1.0716	4.4418	2.0666	3.3322	4.3126	2.4725	4.7361		2.3416
H12	3.7602	3.2527	3.1823	2.0631	4.9464	0.9912	2.0092	2.4438	4.1545	3.9925	2.3416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.062	C1	C2	H9	118.512
C1	N3	C7	127.432	C1	N3	H10	116.709
C2	C1	N3	114.110	C2	C1	O5	125.501
C2	C4	N6	122.317	C2	C4	H11	122.399
N3	C1	O5	120.388	N3	C7	N6	113.959
N3	C7	O8	123.397	C4	C2	H9	122.427
C4	N6	C7	123.119	C4	N6	H12	121.175
N6	C4	H11	115.284	N6	C7	O8	122.644
C7	N3	H10	115.859	C7	N6	H12	115.705

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: HF/daug-cc-pVTZ

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	1.226
2	C	0.134
3	N	-0.186
4	C	-0.931
5	O	-1.521
6	N	-0.585
7	C	0.772
8	O	-1.523
9	H	0.898
10	H	0.384
11	H	0.978
12	H	0.356

	x	y	z	Total
	-1.079	-4.596	0.000	4.721
CHELPG
AIM
ESP

	x	y	z
x	12.146	0.573	0.000
y	0.573	9.791	0.000
z	0.000	0.000	5.784

<r²>	227.322
(<r²>)^1/2	15.077

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)