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	hartrees
Energy at 0K	-412.607242
Energy at 298.15K	-412.614604
HF Energy	-412.607242
Nuclear repulsion energy	360.979603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3522	131.53
2	A'	3835	3485	93.75
3	A'	3406	3095	1.42
4	A'	3372	3064	3.07
5	A'	1977	1796	462.69
6	A'	1957	1779	1390.89
7	A'	1827	1660	141.64
8	A'	1636	1487	115.69
9	A'	1558	1416	3.61
10	A'	1541	1400	174.20
11	A'	1521	1382	74.89
12	A'	1333	1211	6.41
13	A'	1303	1184	155.41
14	A'	1169	1062	18.63
15	A'	1073	975	7.81
16	A'	1046	951	9.74
17	A'	822	746	5.44
18	A'	611	555	3.77
19	A'	595	541	10.32
20	A'	563	511	25.35
21	A'	429	390	30.19
22	A"	1075	977	1.50
23	A"	877	797	88.66
24	A"	842	765	61.72
25	A"	787	715	9.07
26	A"	688	626	113.75
27	A"	562	511	47.89
28	A"	408	371	31.55
29	A"	163	148	0.84
30	A"	153	139	0.87

Atom	x (Å)	y (Å)
C1	1.246	0.386
C2	1.220	-1.062
N3	0.000	0.992
C4	0.054	-1.685
O5	2.236	1.050
N6	-1.131	-1.003
C7	-1.202	0.360
O8	-2.245	0.937
H9	2.155	-1.579
H10	-0.038	1.987
H11	-0.024	-2.754
H12	-2.006	-1.471

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4489	1.3852	2.3893	1.1925	2.7529	2.4477	3.5337	2.1651	2.0518	3.3874	3.7448
C2	1.4489		2.3894	1.3211	2.3444	2.3514	2.8087	3.9999	1.0685	3.2986	2.0997	3.2515
N3	1.3852	2.3894		2.6779	2.2368	2.2938	1.3581	2.2458	3.3547	0.9955	3.7467	3.1772
C4	2.3893	1.3211	2.6779		3.4987	1.3675	2.4004	3.4870	2.1035	3.6733	1.0722	2.0715
O5	1.1925	2.3444	2.2368	3.4987		3.9438	3.5066	4.4825	2.6301	2.4592	4.4251	4.9350
N6	2.7529	2.3514	2.2938	1.3675	3.9438		1.3654	2.2368	3.3362	3.1840	2.0718	0.9924
C7	2.4477	2.8087	1.3581	2.4004	3.5066	1.3654		1.1915	3.8769	2.0006	3.3301	2.0004
O8	3.5337	3.9999	2.2458	3.4870	4.4825	2.2368	1.1915		5.0682	2.4447	4.3076	2.4196
H9	2.1651	1.0685	3.3547	2.1035	2.6301	3.3362	3.8769	5.0682		4.1861	2.4760	4.1626
H10	2.0518	3.2986	0.9955	3.6733	2.4592	3.1840	2.0006	2.4447	4.1861		4.7415	3.9795
H11	3.3874	2.0997	3.7467	1.0722	4.4251	2.0718	3.3301	4.3076	2.4760	4.7415		2.3612
H12	3.7448	3.2515	3.1772	2.0715	4.9350	0.9924	2.0004	2.4196	4.1626	3.9795	2.3612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.142	C1	C2	H9	117.861
C1	N3	C7	126.317	C1	N3	H10	118.121
C2	C1	N3	114.923	C2	C1	O5	124.864
C2	C4	N6	121.978	C2	C4	H11	122.299
N3	C1	O5	120.213	N3	C7	N6	114.752
N3	C7	O8	123.354	C4	C2	H9	122.997
C4	N6	C7	122.888	C4	N6	H12	121.946
N6	C4	H11	115.723	N6	C7	O8	121.894
C7	N3	H10	115.562	C7	N6	H12	115.166

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: HF/TZVP

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	0.284
2	C	-0.161
3	N	-0.242
4	C	-0.007
5	O	-0.427
6	N	-0.225
7	C	0.371
8	O	-0.462
9	H	0.164
10	H	0.293
11	H	0.130
12	H	0.281

	x	y	z	Total
	-1.093	-4.688	0.000	4.814
CHELPG
AIM
ESP

	x	y	z
x	11.535	0.701	0.000
y	0.701	8.777	0.000
z	0.000	0.000	4.895

<r²>	227.882
(<r²>)^1/2	15.096

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)