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	hartrees
Energy at 0K	-413.736039
Energy at 298.15K	-413.742767
HF Energy	-412.491378
Nuclear repulsion energy	356.805037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3511	120.21
2	A'	3725	3470	76.11
3	A'	3353	3123	1.04
4	A'	3317	3090	3.55
5	A'	1878	1749	576.90
6	A'	1861	1734	1029.53
7	A'	1746	1627	41.52
8	A'	1556	1449	140.09
9	A'	1472	1371	114.72
10	A'	1464	1364	23.13
11	A'	1446	1347	18.89
12	A'	1293	1205	25.86
13	A'	1245	1160	117.55
14	A'	1120	1043	12.62
15	A'	1010	941	9.25
16	A'	1004	935	9.21
17	A'	793	739	4.12
18	A'	574	534	5.11
19	A'	555	517	4.11
20	A'	529	492	21.89
21	A'	396	369	25.57
22	A"	943	879	6.98
23	A"	781	727	40.31
24	A"	732	682	37.32
25	A"	672	626	1.80
26	A"	648	603	135.74
27	A"	512	477	35.98
28	A"	331	308	45.12
29	A"	135	126	2.56
30	A"	75	70	1.97

Atom	x (Å)	y (Å)
C1	1.274	0.397
C2	1.241	-1.070
N3	0.000	0.987
C4	0.056	-1.709
O5	2.277	1.082
N6	-1.143	-1.024
C7	-1.234	0.359
O8	-2.292	0.955
H9	2.179	-1.597
H10	-0.027	1.995
H11	-0.029	-2.785
H12	-2.021	-1.512

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4682	1.4039	2.4335	1.2144	2.8044	2.5080	3.6094	2.1905	2.0602	3.4384	3.8085
C2	1.4682		2.4030	1.3467	2.3889	2.3853	2.8582	4.0726	1.0753	3.3174	2.1334	3.2922
N3	1.4039	2.4030		2.6970	2.2789	2.3135	1.3844	2.2924	3.3804	1.0082	3.7720	3.2143
C4	2.4335	1.3467	2.6970		3.5674	1.3813	2.4374	3.5508	2.1258	3.7052	1.0788	2.0862
O5	1.2144	2.3889	2.2789	3.5674		4.0169	3.5844	4.5709	2.6816	2.4780	4.5021	5.0204
N6	2.8044	2.3853	2.3135	1.3813	4.0169		1.3860	2.2878	3.3713	3.2189	2.0840	1.0043
C7	2.5080	2.8582	1.3844	2.4374	3.5844	1.3860		1.2144	3.9335	2.0330	3.3668	2.0302
O8	3.6094	4.0726	2.2924	3.5508	4.5709	2.2878	1.2144		5.1479	2.4929	4.3710	2.4816
H9	2.1905	1.0753	3.3804	2.1258	2.6816	3.3713	3.9335	5.1479		4.2155	2.5063	4.2006
H10	2.0602	3.3174	1.0082	3.7052	2.4780	3.2189	2.0330	2.4929	4.2155		4.7797	4.0346
H11	3.4384	2.1334	3.7720	1.0788	4.5021	2.0840	3.3668	4.3710	2.5063	4.7797		2.3641
H12	3.8085	3.2922	3.2143	2.0862	5.0204	1.0043	2.0302	2.4816	4.2006	4.0346	2.3641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.593	C1	C2	H9	118.078
C1	N3	C7	128.180	C1	N3	H10	116.365
C2	C1	N3	113.564	C2	C1	O5	125.602
C2	C4	N6	121.941	C2	C4	H11	122.807
N3	C1	O5	120.834	N3	C7	N6	113.249
N3	C7	O8	123.659	C4	C2	H9	122.330
C4	N6	C7	123.474	C4	N6	H12	121.171
N6	C4	H11	115.253	N6	C7	O8	123.092
C7	N3	H10	115.455	C7	N6	H12	115.355

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)