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	hartrees
Energy at 0K	-414.682324
Energy at 298.15K	-414.689194
HF Energy	-414.682324
Nuclear repulsion energy	354.757042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3538	82.74
2	A'	3545	3495	46.78
3	A'	3197	3151	0.36
4	A'	3149	3104	7.15
5	A'	1784	1758	564.58
6	A'	1740	1715	537.63
7	A'	1633	1610	58.36
8	A'	1467	1446	67.63
9	A'	1387	1367	3.87
10	A'	1368	1348	55.19
11	A'	1342	1323	94.86
12	A'	1202	1184	24.67
13	A'	1145	1129	71.75
14	A'	1059	1044	4.37
15	A'	968	955	5.58
16	A'	937	923	9.50
17	A'	750	739	2.42
18	A'	546	539	3.08
19	A'	528	520	9.01
20	A'	509	502	17.73
21	A'	377	371	17.59
22	A"	930	917	0.37
23	A"	791	779	61.18
24	A"	739	729	34.10
25	A"	710	700	16.99
26	A"	673	663	69.97
27	A"	553	545	38.34
28	A"	381	376	25.58
29	A"	160	158	0.16
30	A"	138	136	0.74

Atom	x (Å)	y (Å)
C1	1.291	0.390
C2	1.243	-1.069
N3	0.000	0.989
C4	0.050	-1.712
O5	2.293	1.084
N6	-1.143	-1.028
C7	-1.243	0.371
O8	-2.310	0.955
H9	2.181	-1.609
H10	-0.018	2.003
H11	-0.034	-2.795
H12	-2.027	-1.518

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4596	1.4229	2.4404	1.2201	2.8168	2.5340	3.6450	2.1884	2.0775	3.4495	3.8271
C2	1.4596		2.4043	1.3550	2.3962	2.3866	2.8734	4.0894	1.0827	3.3209	2.1473	3.3006
N3	1.4229	2.4043		2.7014	2.2954	2.3188	1.3884	2.3106	3.3925	1.0142	3.7845	3.2243
C4	2.4404	1.3550	2.7014		3.5851	1.3753	2.4520	3.5615	2.1336	3.7155	1.0867	2.0859
O5	1.2201	2.3962	2.2954	3.5851		4.0343	3.6080	4.6055	2.6962	2.4874	4.5245	5.0439
N6	2.8168	2.3866	2.3188	1.3753	4.0343		1.4031	2.3013	3.3749	3.2334	2.0863	1.0104
C7	2.5340	2.8734	1.3884	2.4520	3.6080	1.4031		1.2163	3.9560	2.0405	3.3895	2.0457
O8	3.6450	4.0894	2.3106	3.5615	4.6055	2.3013	1.2163		5.1721	2.5202	4.3871	2.4899
H9	2.1884	1.0827	3.3925	2.1336	2.6962	3.3749	3.9560	5.1721		4.2293	2.5129	4.2091
H10	2.0775	3.3209	1.0142	3.7155	2.4874	3.2334	2.0405	2.5202	4.2293		4.7984	4.0541
H11	3.4495	2.1473	3.7845	1.0867	4.5245	2.0863	3.3895	4.3871	2.5129	4.7984		2.3667
H12	3.8271	3.3006	3.2243	2.0859	5.0439	1.0104	2.0457	2.4899	4.2091	4.0541	2.3667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.230	C1	C2	H9	117.649
C1	N3	C7	128.146	C1	N3	H10	116.650
C2	C1	N3	113.404	C2	C1	O5	125.949
C2	C4	N6	121.497	C2	C4	H11	123.059
N3	C1	O5	120.647	N3	C7	N6	112.922
N3	C7	O8	124.360	C4	C2	H9	122.121
C4	N6	C7	123.801	C4	N6	H12	121.411
N6	C4	H11	115.444	N6	C7	O8	122.718
C7	N3	H10	115.204	C7	N6	H12	114.788

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: B97D3/6-311G**

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	0.403
2	C	-0.293
3	N	-0.435
4	C	0.177
5	O	-0.332
6	N	-0.400
7	C	0.474
8	O	-0.340
9	H	0.119
10	H	0.251
11	H	0.126
12	H	0.250

	x	y	z	Total
	-1.220	-3.991	0.000	4.173
CHELPG
AIM
ESP

	x	y	z
x	12.560	0.363	0.000
y	0.363	10.124	0.000
z	0.000	0.000	4.285

<r²>	234.253
(<r²>)^1/2	15.305

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)