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	hartrees
Energy at 0K	-303.764303
Energy at 298.15K
HF Energy	-303.380207
Nuclear repulsion energy	248.431375

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.096
O2	0.000	0.000	1.315
N3	0.000	1.159	-0.657
N4	0.000	-1.159	-0.657
C5	-0.211	2.433	0.013
C6	0.211	-2.433	0.013
H7	-0.376	1.088	-1.587
H8	0.376	-1.088	-1.587
H9	0.004	3.236	-0.688
H10	-0.004	-3.236	-0.688
H11	0.481	2.509	0.844
H12	-0.481	-2.509	0.844
H13	-1.225	2.552	0.400
H14	1.225	-2.552	0.400

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2189	1.3825	1.3825	2.4432	2.4432	2.0391	2.0391	3.3294	3.3294	2.6616	2.6616	2.8473	2.8473
O2	1.2189		2.2878	2.2878	2.7673	2.7673	3.1221	3.1221	3.8056	3.8056	2.5976	2.5976	2.9753	2.9753
N3	1.3825	2.2878		2.3183	1.4545	3.6598	1.0055	2.4604	2.0768	4.3949	2.0752	3.9922	2.1351	4.0489
N4	1.3825	2.2878	2.3183		3.6598	1.4545	2.4604	1.0055	4.3949	2.0768	3.9922	2.0752	4.0489	2.1351
C5	2.4432	2.7673	1.4545	3.6598		4.8835	2.0967	3.9111	1.0875	5.7152	1.0845	5.0179	1.0913	5.2022
C6	2.4432	2.7673	3.6598	1.4545	4.8835		3.9111	2.0967	5.7152	1.0875	5.0179	1.0845	5.2022	1.0913
H7	2.0391	3.1221	1.0055	2.4604	2.0967	3.9111		2.3015	2.3594	4.4315	2.9435	4.3421	2.6104	4.4452
H8	2.0391	3.1221	2.4604	1.0055	3.9111	2.0967	2.3015		4.4315	2.3594	4.3421	2.9435	4.4452	2.6104
H9	3.3294	3.8056	2.0768	4.3949	1.0875	5.7152	2.3594	4.4315		6.4714	1.7617	5.9649	1.7775	6.0147
H10	3.3294	3.8056	4.3949	2.0768	5.7152	1.0875	4.4315	2.3594	6.4714		5.9649	1.7617	6.0147	1.7775
H11	2.6616	2.5976	2.0752	3.9922	1.0845	5.0179	2.9435	4.3421	1.7617	5.9649		5.1089	1.7635	5.1346
H12	2.6616	2.5976	3.9922	2.0752	5.0179	1.0845	4.3421	2.9435	5.9649	1.7617	5.1089		5.1346	1.7635
H13	2.8473	2.9753	2.1351	4.0489	1.0913	5.2022	2.6104	4.4452	1.7775	6.0147	1.7635	5.1346		5.6621
H14	2.8473	2.9753	4.0489	2.1351	5.2022	1.0913	4.4452	2.6104	6.0147	1.7775	5.1346	1.7635	5.6621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.874	C1	N3	H7	116.386
C1	N4	C6	118.874	C1	N4	H8	116.386
O2	C1	N3	123.028	O2	C1	N4	123.028
N3	C1	N4	113.943	N3	C5	H9	108.713
N3	C5	H11	108.761	N3	C5	H13	113.234
N4	C6	H10	108.713	N4	C6	H12	108.761
N4	C6	H14	113.234	C5	N3	H7	115.726
C6	N4	H8	115.726	H9	C5	H11	108.403
H9	C5	H13	109.334	H10	C6	H12	108.403
H10	C6	H14	109.334	H11	C5	H13	108.290
H12	C6	H14	108.290

Number	Element	Mulliken
1	C	0.307
2	O	-0.653
3	N	-0.029
4	N	-0.029
5	C	-0.763
6	C	-0.763
7	H	0.060
8	H	0.060
9	H	0.310
10	H	0.310
11	H	0.339
12	H	0.339
13	H	0.256
14	H	0.256

All results from a given calculation for NH(CH₃)CONH(CH₃) (Urea, N,N'-dimethyl-)

using model chemistry: B2PLYP/aug-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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	x	y	z
x	6.890	-0.425	0.000
y	-0.425	11.259	-0.000
z	0.000	-0.000	8.810

<r²>	192.447
(<r²>)^1/2	13.873

All results from a given calculation for NH(CH3)CONH(CH3) (Urea, N,N'-dimethyl-)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH(CH₃)CONH(CH₃) (Urea, N,N'-dimethyl-)