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	hartrees
Energy at 0K	-414.710094
Energy at 298.15K	-414.717162
HF Energy	-414.710094
Nuclear repulsion energy	356.786922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3524	116.23
2	A'	3660	3486	75.97
3	A'	3297	3141	1.47
4	A'	3256	3101	2.71
5	A'	1858	1770	644.18
6	A'	1827	1740	900.99
7	A'	1717	1636	73.27
8	A'	1532	1460	135.39
9	A'	1443	1374	112.48
10	A'	1433	1365	17.49
11	A'	1407	1340	8.06
12	A'	1258	1198	2.70
13	A'	1228	1170	110.87
14	A'	1111	1058	8.12
15	A'	1000	953	7.15
16	A'	987	940	8.16
17	A'	784	747	3.23
18	A'	566	539	4.85
19	A'	550	524	5.29
20	A'	525	500	20.19
21	A'	392	374	23.46
22	A"	978	932	0.43
23	A"	816	777	59.35
24	A"	756	720	56.76
25	A"	730	696	8.99
26	A"	679	646	92.10
27	A"	567	540	48.41
28	A"	393	375	27.55
29	A"	165	157	0.28
30	A"	148	141	0.91

Atom	x (Å)	y (Å)
C1	1.267	0.393
C2	1.237	-1.064
N3	0.000	0.991
C4	0.055	-1.707
O5	2.269	1.085
N6	-1.137	-1.025
C7	-1.224	0.357
O8	-2.289	0.946
H9	2.180	-1.591
H10	-0.031	2.003
H11	-0.027	-2.787
H12	-2.022	-1.508

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4574	1.4010	2.4247	1.2181	2.7906	2.4918	3.5987	2.1840	2.0677	3.4335	3.7989
C2	1.4574		2.3983	1.3453	2.3845	2.3739	2.8424	4.0585	1.0805	3.3184	2.1370	3.2889
N3	1.4010	2.3983		2.6983	2.2714	2.3136	1.3784	2.2893	3.3791	1.0124	3.7780	3.2143
C4	2.4247	1.3453	2.6983		3.5637	1.3735	2.4290	3.5402	2.1282	3.7107	1.0833	2.0867
O5	1.2181	2.3845	2.2714	3.5637		4.0065	3.5688	4.5604	2.6778	2.4763	4.5022	5.0141
N6	2.7906	2.3739	2.3136	1.3735	4.0065		1.3848	2.2825	3.3649	3.2227	2.0830	1.0087
C7	2.4918	2.8424	1.3784	2.4290	3.5688	1.3848		1.2162	3.9228	2.0325	3.3651	2.0289
O8	3.5987	4.0585	2.2893	3.5402	4.5604	2.2825	1.2162		5.1389	2.4931	4.3650	2.4685
H9	2.1840	1.0805	3.3791	2.1282	2.6778	3.3649	3.9228	5.1389		4.2193	2.5105	4.2029
H10	2.0677	3.3184	1.0124	3.7107	2.4763	3.2227	2.0325	2.4931	4.2193		4.7899	4.0360
H11	3.4335	2.1370	3.7780	1.0833	4.5022	2.0830	3.3651	4.3650	2.5105	4.7899		2.3699
H12	3.7989	3.2889	3.2143	2.0867	5.0141	1.0087	2.0289	2.4685	4.2029	4.0360	2.3699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.740	C1	C2	H9	117.997
C1	N3	C7	127.407	C1	N3	H10	116.993
C2	C1	N3	114.062	C2	C1	O5	125.825
C2	C4	N6	121.647	C2	C4	H11	122.901
N3	C1	O5	120.113	N3	C7	N6	113.708
N3	C7	O8	123.727	C4	C2	H9	122.262
C4	N6	C7	123.436	C4	N6	H12	121.550
N6	C4	H11	115.452	N6	C7	O8	122.566
C7	N3	H10	115.600	C7	N6	H12	115.014

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: wB97X-D/cc-pVDZ

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	0.289
2	C	0.107
3	N	-0.579
4	C	-0.103
5	O	-0.508
6	N	-0.471
7	C	0.693
8	O	-0.525
9	H	0.192
10	H	0.363
11	H	0.187
12	H	0.356

	x	y	z	Total
	-1.165	-4.530	0.000	4.678
CHELPG
AIM
ESP

	x	y	z
x	13.215	0.500	0.000
y	0.500	10.226	0.000
z	0.000	0.000	5.395

<r²>	232.338
(<r²>)^1/2	15.243

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)