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	hartrees
Energy at 0K	-412.470288
Energy at 298.15K	-412.477719
HF Energy	-412.470288
Nuclear repulsion energy	360.217634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3493	128.34
2	A'	3851	3460	95.43
3	A'	3443	3094	1.06
4	A'	3415	3068	4.57
5	A'	2014	1810	474.74
6	A'	1996	1794	1203.00
7	A'	1848	1661	127.96
8	A'	1651	1483	134.57
9	A'	1564	1405	2.94
10	A'	1559	1401	182.51
11	A'	1534	1379	29.23
12	A'	1351	1214	13.88
13	A'	1313	1180	121.14
14	A'	1179	1060	18.78
15	A'	1077	968	7.31
16	A'	1056	949	6.65
17	A'	829	745	4.42
18	A'	609	547	4.93
19	A'	593	532	6.54
20	A'	561	504	23.81
21	A'	425	382	31.61
22	A"	1112	999	0.01
23	A"	907	815	107.87
24	A"	862	775	109.30
25	A"	804	723	4.98
26	A"	732	658	98.64
27	A"	587	527	73.78
28	A"	429	385	33.34
29	A"	179	161	1.35
30	A"	166	149	0.52

Atom	x (Å)	y (Å)
C1	1.260	0.396
C2	1.230	-1.068
N3	0.000	0.985
C4	0.057	-1.693
O5	2.245	1.070
N6	-1.135	-1.012
C7	-1.219	0.359
O8	-2.260	0.942
H9	2.162	-1.594
H10	-0.026	1.983
H11	-0.030	-2.762
H12	-2.005	-1.494

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4635	1.3912	2.4105	1.1932	2.7778	2.4797	3.5629	2.1842	2.0429	3.4112	3.7729
C2	1.4635		2.3923	1.3293	2.3662	2.3649	2.8339	4.0271	1.0705	3.2986	2.1115	3.2628
N3	1.3912	2.3923		2.6778	2.2466	2.2961	1.3701	2.2608	3.3648	0.9986	3.7467	3.1881
C4	2.4105	1.3293	2.6778		3.5242	1.3721	2.4160	3.5083	2.1075	3.6764	1.0728	2.0713
O5	1.1932	2.3662	2.2466	3.5242		3.9691	3.5361	4.5072	2.6650	2.4474	4.4563	4.9635
N6	2.7778	2.3649	2.2961	1.3721	3.9691		1.3734	2.2545	3.3473	3.1932	2.0696	0.9953
C7	2.4797	2.8339	1.3701	2.4160	3.5361	1.3734		1.1933	3.9043	2.0150	3.3399	2.0130
O8	3.5629	4.0271	2.2608	3.5083	4.5072	2.2545	1.1933		5.0975	2.4654	4.3233	2.4489
H9	2.1842	1.0705	3.3648	2.1075	2.6650	3.3473	3.9043	5.0975		4.1927	2.4837	4.1682
H10	2.0429	3.2986	0.9986	3.6764	2.4474	3.1932	2.0150	2.4654	4.1927		4.7448	4.0008
H11	3.4112	2.1115	3.7467	1.0728	4.4563	2.0696	3.3399	4.3233	2.4837	4.7448		2.3470
H12	3.7729	3.2628	3.1881	2.0713	4.9635	0.9953	2.0130	2.4489	4.1682	4.0008	2.3470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.257	C1	C2	H9	118.250
C1	N3	C7	127.794	C1	N3	H10	116.522
C2	C1	N3	113.840	C2	C1	O5	125.605
C2	C4	N6	122.189	C2	C4	H11	122.689
N3	C1	O5	120.555	N3	C7	N6	113.637
N3	C7	O8	123.623	C4	C2	H9	122.493
C4	N6	C7	123.282	C4	N6	H12	121.255
N6	C4	H11	115.121	N6	C7	O8	122.740
C7	N3	H10	115.684	C7	N6	H12	115.463

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: HF/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	0.830
2	C	-0.409
3	N	-0.923
4	C	0.176
5	O	-0.585
6	N	-0.865
7	C	1.035
8	O	-0.599
9	H	0.245
10	H	0.426
11	H	0.248
12	H	0.422

	x	y	z
x	10.722	0.675	0.000
y	0.675	8.192	0.000
z	0.000	0.000	3.407

<r²>	228.187
(<r²>)^1/2	15.106

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)