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	hartrees
Energy at 0K	-412.352400
Energy at 298.15K	-412.359748
HF Energy	-412.352400
Nuclear repulsion energy	354.686608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3412	126.06
2	A'	3556	3369	79.90
3	A'	3304	3130	3.39
4	A'	3238	3067	1.35
5	A'	1837	1740	410.10
6	A'	1823	1727	590.06
7	A'	1710	1620	65.24
8	A'	1516	1436	76.58
9	A'	1452	1375	2.59
10	A'	1441	1365	45.63
11	A'	1404	1330	157.62
12	A'	1277	1210	9.22
13	A'	1221	1157	90.70
14	A'	1104	1046	12.02
15	A'	1010	957	5.69
16	A'	972	920	3.28
17	A'	781	740	2.15
18	A'	571	541	4.44
19	A'	549	520	6.05
20	A'	530	502	18.53
21	A'	396	375	21.16
22	A"	1067	1011	1.48
23	A"	911	862	257.08
24	A"	869	823	28.50
25	A"	777	736	10.94
26	A"	746	707	43.00
27	A"	654	619	106.30
28	A"	443	419	19.42
29	A"	187	177	1.16
30	A"	180	170	0.46

Atom	x (Å)	y (Å)
C1	1.283	0.393
C2	1.240	-1.069
N3	0.000	0.983
C4	0.059	-1.708
O5	2.296	1.091
N6	-1.145	-1.032
C7	-1.241	0.362
O8	-2.314	0.958
H9	2.177	-1.600
H10	-0.021	2.001
H11	-0.013	-2.787
H12	-2.029	-1.530

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4622	1.4124	2.4318	1.2299	2.8156	2.5244	3.6414	2.1842	2.0709	3.4342	3.8305
C2	1.4622		2.3971	1.3430	2.4038	2.3852	2.8635	4.0910	1.0771	3.3188	2.1267	3.3016
N3	1.4124	2.3971		2.6915	2.2986	2.3175	1.3877	2.3142	3.3779	1.0185	3.7701	3.2302
C4	2.4318	1.3430	2.6915		3.5830	1.3807	2.4439	3.5689	2.1206	3.7100	1.0816	2.0956
O5	1.2299	2.4038	2.2986	3.5830		4.0432	3.6113	4.6120	2.6935	2.4900	4.5132	5.0576
N6	2.8156	2.3852	2.3175	1.3807	4.0432		1.3969	2.3077	3.3700	3.2345	2.0887	1.0150
C7	2.5244	2.8635	1.3877	2.4439	3.6113	1.3969		1.2276	3.9406	2.0433	3.3798	2.0497
O8	3.6414	4.0910	2.3142	3.5689	4.6120	2.3077	1.2276		5.1681	2.5189	4.3955	2.5044
H9	2.1842	1.0771	3.3779	2.1206	2.6935	3.3700	3.9406	5.1681		4.2191	2.4907	4.2065
H10	2.0709	3.3188	1.0185	3.7100	2.4900	3.2345	2.0433	2.5189	4.2191		4.7884	4.0624
H11	3.4342	2.1267	3.7701	1.0816	4.5132	2.0887	3.3798	4.3955	2.4907	4.7884		2.3760
H12	3.8305	3.3016	3.2302	2.0956	5.0576	1.0150	2.0497	2.5044	4.2065	4.0624	2.3760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.133	C1	C2	H9	117.865
C1	N3	C7	128.718	C1	N3	H10	115.892
C2	C1	N3	112.984	C2	C1	O5	126.267
C2	C4	N6	122.253	C2	C4	H11	122.233
N3	C1	O5	120.750	N3	C7	N6	112.663
N3	C7	O8	124.352	C4	C2	H9	122.001
C4	N6	C7	123.249	C4	N6	H12	121.272
N6	C4	H11	115.514	N6	C7	O8	122.985
C7	N3	H10	115.390	C7	N6	H12	115.479

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: M06-2X/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	0.682
2	C	-0.334
3	N	-0.844
4	C	0.134
5	O	-0.497
6	N	-0.817
7	C	0.933
8	O	-0.502
9	H	0.245
10	H	0.369
11	H	0.265
12	H	0.366

	x	y	z	Total
	-1.139	-4.115	0.000	4.270
CHELPG
AIM
ESP

	x	y	z
x	10.931	0.486	0.000
y	0.486	8.225	0.000
z	0.000	0.000	2.379

<r²>	234.430
(<r²>)^1/2	15.311

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)