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	hartrees
Energy at 0K	-414.723164
Energy at 298.15K	-414.730058
HF Energy	-414.723164
Nuclear repulsion energy	355.491272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3538	82.25
2	A'	3543	3493	48.07
3	A'	3199	3154	0.33
4	A'	3150	3105	5.69
5	A'	1767	1742	545.80
6	A'	1728	1703	569.40
7	A'	1633	1610	57.60
8	A'	1463	1442	68.62
9	A'	1389	1369	4.84
10	A'	1366	1347	68.53
11	A'	1343	1324	70.88
12	A'	1203	1186	20.49
13	A'	1149	1133	77.39
14	A'	1061	1046	3.28
15	A'	971	957	5.94
16	A'	937	923	10.91
17	A'	751	741	2.91
18	A'	546	538	3.40
19	A'	529	521	8.29
20	A'	510	503	18.86
21	A'	376	371	17.59
22	A"	940	926	0.18
23	A"	797	785	52.60
24	A"	739	729	25.23
25	A"	712	702	17.67
26	A"	674	664	63.31
27	A"	554	546	34.71
28	A"	386	381	22.89
29	A"	161	159	0.11
30	A"	138	136	1.27

Atom	x (Å)	y (Å)
C1	1.285	0.389
C2	1.240	-1.067
N3	0.000	0.988
C4	0.051	-1.709
O5	2.288	1.084
N6	-1.140	-1.027
C7	-1.239	0.368
O8	-2.305	0.953
H9	2.177	-1.606
H10	-0.020	2.000
H11	-0.034	-2.790
H12	-2.022	-1.517

	C1	C2	N3	C4	O5	N6	C7	O8	H9	H10	H11	H12
C1		1.4567	1.4175	2.4340	1.2199	2.8086	2.5241	3.6344	2.1856	2.0728	3.4421	3.8170
C2	1.4567		2.3999	1.3516	2.3923	2.3811	2.8644	4.0806	1.0808	3.3155	2.1433	3.2931
N3	1.4175	2.3999		2.6970	2.2897	2.3151	1.3856	2.3057	3.3862	1.0124	3.7782	3.2191
C4	2.4340	1.3516	2.6970		3.5781	1.3727	2.4445	3.5548	2.1285	3.7094	1.0849	2.0816
O5	1.2199	2.3923	2.2897	3.5781		4.0260	3.5987	4.5950	2.6924	2.4825	4.5166	5.0337
N6	2.8086	2.3811	2.3151	1.3727	4.0260		1.3981	2.2971	3.3675	3.2278	2.0819	1.0085
C7	2.5241	2.8644	1.3856	2.4445	3.5987	1.3981		1.2164	3.9452	2.0375	3.3802	2.0409
O8	3.6344	4.0806	2.3057	3.5548	4.5950	2.2971	1.2164		5.1613	2.5142	4.3786	2.4862
H9	2.1856	1.0808	3.3862	2.1285	2.6924	3.3675	3.9452	5.1613		4.2224	2.5078	4.1997
H10	2.0728	3.3155	1.0124	3.7094	2.4825	3.2278	2.0375	2.5142	4.2224		4.7903	4.0471
H11	3.4421	2.1433	3.7782	1.0849	4.5166	2.0819	3.3802	4.3786	2.5078	4.7903		2.3608
H12	3.8170	3.2931	3.2191	2.0816	5.0337	1.0085	2.0409	2.4862	4.1997	4.0471	2.3608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.171	C1	C2	H9	117.771
C1	N3	C7	127.960	C1	N3	H10	116.742
C2	C1	N3	113.539	C2	C1	O5	125.979
C2	C4	N6	121.528	C2	C4	H11	123.049
N3	C1	O5	120.481	N3	C7	N6	113.073
N3	C7	O8	124.233	C4	C2	H9	122.058
C4	N6	C7	123.729	C4	N6	H12	121.384
N6	C4	H11	115.424	N6	C7	O8	122.694
C7	N3	H10	115.298	C7	N6	H12	114.887

All results from a given calculation for C₄H₄N₂O₂ (Uracil)

using model chemistry: B97D3/cc-pVTZ

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	0.194
2	C	-0.189
3	N	-0.056
4	C	-0.018
5	O	-0.306
6	N	-0.036
7	C	0.168
8	O	-0.304
9	H	0.126
10	H	0.151
11	H	0.118
12	H	0.152

	x	y	z	Total
	-1.212	-4.045	0.000	4.223
CHELPG
AIM
ESP

	x	y	z
x	13.164	0.345	0.000
y	0.345	10.738	0.000
z	0.000	0.000	5.024

<r²>	233.487
(<r²>)^1/2	15.280

All results from a given calculation for C4H4N2O2 (Uracil)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄N₂O₂ (Uracil)