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	hartrees
Energy at 0K	-414.717368
Energy at 298.15K	-414.724185
HF Energy	-414.717368
Nuclear repulsion energy	355.049050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3533	89.57
2	A'	3542	3491	52.12
3	A'	3200	3154	0.48
4	A'	3153	3108	4.99
5	A'	1765	1740	581.41
6	A'	1725	1700	620.67
7	A'	1632	1608	60.60
8	A'	1464	1443	63.97
9	A'	1392	1372	2.37
10	A'	1370	1350	42.90
11	A'	1342	1322	120.30
12	A'	1208	1190	27.58
13	A'	1143	1127	80.23
14	A'	1059	1044	3.57
15	A'	969	955	6.22
16	A'	936	923	12.68
17	A'	750	739	3.09
18	A'	547	539	3.02
19	A'	530	522	10.23
20	A'	512	505	18.69
21	A'	377	372	17.22
22	A"	914	901	0.86
23	A"	775	764	56.65
24	A"	720	709	33.14
25	A"	700	690	13.15
26	A"	655	646	84.35
27	A"	541	534	34.23
28	A"	374	368	24.12
29	A"	154	152	0.10
30	A"	136	134	1.02

Atom	x (Å)	y (Å)
C1	1.288	0.388
C2	1.241	-1.068
N3	0.000	0.990
C4	0.050	-1.710
O5	2.292	1.082
N6	-1.143	-1.027
C7	-1.241	0.370
O8	-2.308	0.956
H9	2.178	-1.610
H10	-0.018	2.003
H11	-0.034	-2.793
H12	-2.025	-1.519

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4572	1.4212	2.4360	1.2210	2.8124	2.5284	3.6401	2.1870	2.0773	3.4445	3.8225
C2	1.4572		2.4030	1.3527	2.3938	2.3837	2.8683	4.0854	1.0821	3.3199	2.1446	3.2968
N3	1.4212	2.4030		2.7001	2.2940	2.3181	1.3869	2.3083	3.3909	1.0140	3.7825	3.2242
C4	2.4360	1.3527	2.7001		3.5811	1.3741	2.4480	3.5589	2.1302	3.7142	1.0859	2.0838
O5	1.2210	2.3938	2.2940	3.5811		4.0308	3.6040	4.6020	2.6941	2.4875	4.5196	5.0404
N6	2.8124	2.3837	2.3181	1.3741	4.0308		1.4008	2.3001	3.3710	3.2326	2.0844	1.0103
C7	2.5284	2.8683	1.3869	2.4480	3.6040	1.4008		1.2174	3.9503	2.0402	3.3851	2.0456
O8	3.6401	4.0854	2.3083	3.5589	4.6020	2.3001	1.2174		5.1674	2.5180	4.3841	2.4910
H9	2.1870	1.0821	3.3909	2.1302	2.6941	3.3710	3.9503	5.1674		4.2281	2.5085	4.2038
H10	2.0773	3.3199	1.0140	3.7142	2.4875	3.2326	2.0402	2.5180	4.2281		4.7962	4.0542
H11	3.4445	2.1446	3.7825	1.0859	4.5196	2.0844	3.3851	4.3841	2.5085	4.7962		2.3633
H12	3.8225	3.2968	3.2242	2.0838	5.0404	1.0103	2.0456	2.4910	4.2038	4.0542	2.3633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.162	C1	C2	H9	118.171
C1	N3	C7	128.425	C1	N3	H10	116.081
C2	C1	N3	113.199	C2	C1	O5	126.481
C2	C4	N6	121.890	C2	C4	H11	122.767
N3	C1	O5	120.320	N3	C7	N6	112.516
N3	C7	O8	124.711	C4	C2	H9	121.668
C4	N6	C7	123.809	C4	N6	H12	121.076
N6	C4	H11	115.343	N6	C7	O8	122.772
C7	N3	H10	115.495	C7	N6	H12	115.115

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: B97D3/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	0.158
2	C	-0.157
3	N	-0.199
4	C	0.004
5	O	-0.300
6	N	-0.182
7	C	0.225
8	O	-0.326
9	H	0.139
10	H	0.265
11	H	0.109
12	H	0.263

	x	y	z	Total
	-1.216	-4.219	0.000	4.391
CHELPG
AIM
ESP

	x	y	z
x	13.374	0.394	0.000
y	0.394	10.601	0.000
z	0.000	0.000	5.181

<r²>	234.371
(<r²>)^1/2	15.309

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)