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	hartrees
Energy at 0K	-414.849322
Energy at 298.15K	-414.856359
HF Energy	-414.849322
Nuclear repulsion energy	356.608637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3653	3526	96.06
2	A'	3611	3484	58.85
3	A'	3254	3140	0.55
4	A'	3207	3095	4.00
5	A'	1839	1775	518.80
6	A'	1803	1740	572.08
7	A'	1682	1623	80.46
8	A'	1495	1443	96.81
9	A'	1417	1368	11.14
10	A'	1401	1352	109.83
11	A'	1375	1327	19.32
12	A'	1228	1185	5.49
13	A'	1193	1151	82.46
14	A'	1087	1049	6.65
15	A'	989	954	5.83
16	A'	961	928	5.96
17	A'	770	743	2.48
18	A'	558	539	4.05
19	A'	540	521	6.00
20	A'	516	498	20.10
21	A'	385	372	20.35
22	A"	974	940	0.19
23	A"	826	797	55.22
24	A"	774	746	37.66
25	A"	740	714	12.73
26	A"	693	669	67.68
27	A"	566	547	40.73
28	A"	400	386	22.34
29	A"	169	163	0.31
30	A"	151	146	1.02

Atom	x (Å)	y (Å)
C1	1.268	0.390
C2	1.233	-1.062
N3	0.000	0.995
C4	0.054	-1.704
O5	2.281	1.069
N6	-1.140	-1.022
C7	-1.225	0.363
O8	-2.293	0.946
H9	2.180	-1.579
H10	-0.039	2.004
H11	-0.025	-2.785
H12	-2.026	-1.498

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4523	1.4052	2.4209	1.2190	2.7915	2.4932	3.6044	2.1702	2.0763	3.4287	3.7969
C2	1.4523		2.3983	1.3433	2.3741	2.3732	2.8411	4.0578	1.0789	3.3187	2.1340	3.2882
N3	1.4052	2.3983		2.6995	2.2821	2.3170	1.3784	2.2935	3.3734	1.0090	3.7804	3.2125
C4	2.4209	1.3433	2.6995		3.5565	1.3740	2.4300	3.5394	2.1303	3.7084	1.0841	2.0893
O5	1.2190	2.3741	2.2821	3.5565		4.0090	3.5761	4.5756	2.6498	2.5009	4.4912	5.0136
N6	2.7915	2.3732	2.3170	1.3740	4.0090		1.3876	2.2813	3.3661	3.2197	2.0856	1.0059
C7	2.4932	2.8411	1.3784	2.4300	3.5761	1.3876		1.2171	3.9198	2.0244	3.3688	2.0260
O8	3.6044	4.0578	2.2935	3.5394	4.5756	2.2813	1.2171		5.1366	2.4900	4.3662	2.4586
H9	2.1702	1.0789	3.3734	2.1303	2.6498	3.3661	3.9198	5.1366		4.2141	2.5135	4.2066
H10	2.0763	3.3187	1.0090	3.7084	2.5009	3.2197	2.0244	2.4900	4.2141		4.7886	4.0260
H11	3.4287	2.1340	3.7804	1.0841	4.4912	2.0856	3.3688	4.3662	2.5135	4.7886		2.3788
H12	3.7969	3.2882	3.2125	2.0893	5.0136	1.0059	2.0260	2.4586	4.2066	4.0260	2.3788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.934	C1	C2	H9	117.280
C1	N3	C7	127.191	C1	N3	H10	117.704
C2	C1	N3	114.122	C2	C1	O5	125.205
C2	C4	N6	121.702	C2	C4	H11	122.715
N3	C1	O5	120.673	N3	C7	N6	113.787
N3	C7	O8	124.062	C4	C2	H9	122.786
C4	N6	C7	123.263	C4	N6	H12	122.020
N6	C4	H11	115.583	N6	C7	O8	122.151
C7	N3	H10	115.105	C7	N6	H12	114.716

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: B3LYP/6-31G(2df,p)

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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All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)