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	hartrees
Energy at 0K	-412.641305
Energy at 298.15K	-412.648773
HF Energy	-412.641305
Nuclear repulsion energy	361.408708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3882	3518	125.61
2	A'	3839	3479	92.29
3	A'	3403	3084	1.05
4	A'	3364	3049	3.06
5	A'	1967	1783	445.73
6	A'	1950	1767	1329.54
7	A'	1824	1654	132.03
8	A'	1636	1483	117.27
9	A'	1552	1407	2.85
10	A'	1546	1401	174.67
11	A'	1522	1379	41.11
12	A'	1338	1212	18.61
13	A'	1302	1180	133.56
14	A'	1169	1060	17.17
15	A'	1075	975	7.97
16	A'	1048	950	8.95
17	A'	823	746	5.44
18	A'	610	553	4.50
19	A'	594	538	9.03
20	A'	562	510	25.63
21	A'	429	389	30.14
22	A"	1111	1007	0.14
23	A"	915	829	97.12
24	A"	873	791	48.73
25	A"	806	731	13.12
26	A"	729	661	80.77
27	A"	582	528	53.16
28	A"	431	391	28.54
29	A"	176	160	0.66
30	A"	164	149	1.45

Atom	x (Å)	y (Å)
C1	1.245	0.390
C2	1.224	-1.062
N3	0.000	0.987
C4	0.056	-1.686
O5	2.223	1.068
N6	-1.127	-1.008
C7	-1.202	0.355
O8	-2.241	0.933
H9	2.154	-1.585
H10	-0.030	1.980
H11	-0.025	-2.753
H12	-1.997	-1.482

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4515	1.3812	2.3917	1.1895	2.7535	2.4480	3.5288	2.1739	2.0390	3.3894	3.7435
C2	1.4515		2.3862	1.3235	2.3520	2.3516	2.8094	3.9980	1.0675	3.2903	2.1022	3.2478
N3	1.3812	2.3862		2.6731	2.2242	2.2910	1.3583	2.2421	3.3549	0.9940	3.7395	3.1751
C4	2.3917	1.3235	2.6731		3.5033	1.3641	2.3977	3.4836	2.0998	3.6670	1.0700	2.0634
O5	1.1895	2.3520	2.2242	3.5033		3.9407	3.4985	4.4662	2.6538	2.4308	4.4325	4.9299
N6	2.7535	2.3516	2.2910	1.3641	3.9407		1.3647	2.2374	3.3316	3.1831	2.0637	0.9904
C7	2.4480	2.8094	1.3583	2.3977	3.4985	1.3647		1.1888	3.8768	2.0040	3.3230	2.0012
O8	3.5288	3.9980	2.2421	3.4836	4.4662	2.2374	1.1888		5.0655	2.4470	4.3002	2.4267
H9	2.1739	1.0675	3.3549	2.0998	2.6538	3.3316	3.8768	5.0655		4.1814	2.4721	4.1520
H10	2.0390	3.2903	0.9940	3.6670	2.4308	3.1831	2.0040	2.4470	4.1814		4.7329	3.9817
H11	3.3894	2.1022	3.7395	1.0700	4.4325	2.0637	3.3230	4.3002	2.4721	4.7329		2.3456
H12	3.7435	3.2478	3.1751	2.0634	4.9299	0.9904	2.0012	2.4267	4.1520	3.9817	2.3456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.985	C1	C2	H9	118.522
C1	N3	C7	126.655	C1	N3	H10	117.359
C2	C1	N3	114.765	C2	C1	O5	125.604
C2	C4	N6	122.070	C2	C4	H11	122.515
N3	C1	O5	119.631	N3	C7	N6	114.568
N3	C7	O8	123.206	C4	C2	H9	122.494
C4	N6	C7	122.957	C4	N6	H12	121.603
N6	C4	H11	115.415	N6	C7	O8	122.226
C7	N3	H10	115.986	C7	N6	H12	115.441

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: HF/Def2TZVPP

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	0.426
2	C	-0.211
3	N	-0.295
4	C	0.127
5	O	-0.456
6	N	-0.300
7	C	0.528
8	O	-0.474
9	H	0.115
10	H	0.223
11	H	0.103
12	H	0.215

	x	y	z	Total
	-1.094	-4.589	0.000	4.718
CHELPG
AIM
ESP

	x	y	z
x	11.667	0.617	0.000
y	0.617	9.194	0.000
z	0.000	0.000	5.191

<r²>	227.123
(<r²>)^1/2	15.071

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)