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	hartrees
Energy at 0K	-412.401350
Energy at 298.15K	-412.408711
HF Energy	-412.401350
Nuclear repulsion energy	355.182093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3454	110.29
2	A'	3618	3429	70.01
3	A'	3315	3142	1.89
4	A'	3262	3092	2.33
5	A'	1843	1747	506.25
6	A'	1812	1717	476.44
7	A'	1720	1630	39.60
8	A'	1530	1450	66.65
9	A'	1464	1388	3.98
10	A'	1452	1376	21.68
11	A'	1406	1333	172.66
12	A'	1290	1223	13.10
13	A'	1222	1159	86.58
14	A'	1111	1053	11.19
15	A'	1017	964	4.61
16	A'	974	923	3.71
17	A'	781	740	2.04
18	A'	570	540	5.16
19	A'	548	520	5.08
20	A'	533	505	18.34
21	A'	391	370	20.13
22	A"	1057	1002	2.77
23	A"	912	865	252.00
24	A"	868	823	23.94
25	A"	780	739	10.52
26	A"	751	712	47.20
27	A"	671	636	100.55
28	A"	446	423	20.98
29	A"	187	177	0.73
30	A"	178	169	1.34

Atom	x (Å)	y (Å)
C1	1.278	0.395
C2	1.234	-1.063
N3	0.000	0.986
C4	0.058	-1.707
O5	2.295	1.088
N6	-1.141	-1.032
C7	-1.236	0.359
O8	-2.312	0.953
H9	2.173	-1.590
H10	-0.026	1.999
H11	-0.012	-2.786
H12	-2.023	-1.528

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4583	1.4082	2.4302	1.2311	2.8083	2.5143	3.6328	2.1772	2.0677	3.4320	3.8199
C2	1.4583		2.3919	1.3412	2.3984	2.3757	2.8505	4.0789	1.0765	3.3116	2.1262	3.2903
N3	1.4082	2.3919		2.6934	2.2977	2.3178	1.3858	2.3118	3.3701	1.0140	3.7716	3.2263
C4	2.4302	1.3412	2.6934		3.5803	1.3761	2.4378	3.5622	2.1183	3.7074	1.0810	2.0886
O5	1.2311	2.3984	2.2977	3.5803		4.0376	3.6059	4.6090	2.6809	2.4938	4.5087	5.0487
N6	2.8083	2.3757	2.3178	1.3761	4.0376		1.3940	2.3040	3.3608	3.2298	2.0862	1.0117
C7	2.5143	2.8505	1.3858	2.4378	3.6059	1.3940		1.2286	3.9269	2.0385	3.3748	2.0441
O8	3.6328	4.0789	2.3118	3.5622	4.6090	2.3040	1.2286		5.1554	2.5140	4.3894	2.4971
H9	2.1772	1.0765	3.3701	2.1183	2.6809	3.3608	3.9269	5.1554		4.2095	2.4905	4.1964
H10	2.0677	3.3116	1.0140	3.7074	2.4938	3.2298	2.0385	2.5140	4.2095		4.7852	4.0531
H11	3.4320	2.1262	3.7716	1.0810	4.5087	2.0862	3.3748	4.3894	2.4905	4.7852		2.3724
H12	3.8199	3.2903	3.2263	2.0886	5.0487	1.0117	2.0441	2.4971	4.1964	4.0531	2.3724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.412	C1	C2	H9	117.604
C1	N3	C7	128.289	C1	N3	H10	116.282
C2	C1	N3	113.107	C2	C1	O5	125.988
C2	C4	N6	121.914	C2	C4	H11	122.387
N3	C1	O5	120.905	N3	C7	N6	112.983
N3	C7	O8	124.210	C4	C2	H9	121.984
C4	N6	C7	123.295	C4	N6	H12	121.264
N6	C4	H11	115.699	N6	C7	O8	122.807
C7	N3	H10	115.429	C7	N6	H12	115.441

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: wB97X-D/3-21G*

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	0.700
2	C	-0.361
3	N	-0.851
4	C	0.132
5	O	-0.507
6	N	-0.824
7	C	0.946
8	O	-0.509
9	H	0.254
10	H	0.374
11	H	0.275
12	H	0.371

	x	y	z	Total
	-1.225	-4.079	0.000	4.259
CHELPG
AIM
ESP

	x	y	z
x	10.902	0.461	0.000
y	0.461	8.232	0.000
z	0.000	0.000	2.398

<r²>	233.546
(<r²>)^1/2	15.282

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)