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	hartrees
Energy at 0K	-303.531638
Energy at 298.15K	-303.541646
HF Energy	-303.531638
Nuclear repulsion energy	248.726936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3462	16.52
2	A	3204	3044	4.33
3	A	3137	2981	7.67
4	A	3056	2904	1.82
5	A	1838	1746	235.22
6	A	1558	1480	24.09
7	A	1523	1447	0.01
8	A	1509	1434	3.01
9	A	1462	1390	11.35
10	A	1229	1168	1.14
11	A	1199	1140	2.73
12	A	1158	1100	6.13
13	A	944	897	2.41
14	A	541	514	49.52
15	A	426	405	53.34
16	A	232	220	2.65
17	A	186	177	0.01
18	A	80	76	0.39
19	B	3640	3459	9.76
20	B	3203	3044	2.19
21	B	3137	2982	58.61
22	B	3054	2902	130.76
23	B	1607	1527	375.53
24	B	1533	1457	17.70
25	B	1516	1441	90.32
26	B	1467	1395	5.70
27	B	1284	1220	212.10
28	B	1169	1111	10.28
29	B	1153	1096	26.68
30	B	1087	1033	0.79
31	B	769	731	20.25
32	B	738	701	29.67
33	B	511	486	139.50
34	B	335	318	48.13
35	B	124	118	10.24
36	B	83	79	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.100
O2	0.000	0.000	1.321
N3	0.000	1.155	-0.655
N4	0.000	-1.155	-0.655
C5	-0.220	2.421	0.006
C6	0.220	-2.421	0.006
H7	-0.363	1.076	-1.594
H8	0.363	-1.076	-1.594
H9	0.214	3.228	-0.592
H10	-0.214	-3.228	-0.592
H11	0.279	2.385	0.975
H12	-0.279	-2.385	0.975
H13	-1.283	2.637	0.179
H14	1.283	-2.637	0.179

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2213	1.3801	1.3801	2.4328	2.4328	2.0393	2.0393	3.3084	3.3084	2.5561	2.5561	2.9333	2.9333
O2	1.2213		2.2892	2.2892	2.7639	2.7639	3.1285	3.1285	3.7584	3.7584	2.4262	2.4262	3.1467	3.1467
N3	1.3801	2.2892		2.3105	1.4448	3.6435	1.0099	2.4476	2.0850	4.3892	2.0615	3.9079	2.1301	4.0891
N4	1.3801	2.2892	2.3105		3.6435	1.4448	2.4476	1.0099	4.3892	2.0850	3.9079	2.0615	4.0891	2.1301
C5	2.4328	2.7639	1.4448	3.6435		4.8620	2.0954	3.8894	1.0940	5.6808	1.0907	4.9034	1.0990	5.2790
C6	2.4328	2.7639	3.6435	1.4448	4.8620		3.8894	2.0954	5.6808	1.0940	4.9034	1.0907	5.2790	1.0990
H7	2.0393	3.1285	1.0099	2.4476	2.0954	3.8894		2.2709	2.4439	4.4217	2.9547	4.3114	2.5351	4.4314
H8	2.0393	3.1285	2.4476	1.0099	3.8894	2.0954	2.2709		4.4217	2.4439	4.3114	2.9547	4.4314	2.5351
H9	3.3084	3.7584	2.0850	4.3892	1.0940	5.6808	2.4439	4.4217		6.4707	1.7805	5.8489	1.7852	6.0110
H10	3.3084	3.7584	4.3892	2.0850	5.6808	1.0940	4.4217	2.4439	6.4707		5.8489	1.7805	6.0110	1.7852
H11	2.5561	2.4262	2.0615	3.9079	1.0907	4.9034	2.9547	4.3114	1.7805	5.8489		4.8029	1.7711	5.1828
H12	2.5561	2.4262	3.9079	2.0615	4.9034	1.0907	4.3114	2.9547	5.8489	1.7805	4.8029		5.1828	1.7711
H13	2.9333	3.1467	2.1301	4.0891	1.0990	5.2790	2.5351	4.4314	1.7852	6.0110	1.7711	5.1828		5.8645
H14	2.9333	3.1467	4.0891	2.1301	5.2790	1.0990	4.4314	2.5351	6.0110	1.7852	5.1828	1.7711	5.8645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.882	C1	N3	H7	116.274
C1	N4	C6	118.882	C1	N4	H8	116.274
O2	C1	N3	123.167	O2	C1	N4	123.167
N3	C1	N4	113.665	N3	C5	H9	109.647
N3	C5	H11	107.971	N3	C5	H13	113.021
N4	C6	H10	109.647	N4	C6	H12	107.971
N4	C6	H14	113.021	C5	N3	H7	116.084
C6	N4	H8	116.084	H9	C5	H11	109.174
H9	C5	H13	108.989	H10	C6	H12	109.174
H10	C6	H14	108.989	H11	C5	H13	107.962
H12	C6	H14	107.962

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

using model chemistry: PBE1PBE/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.781
2	O	-0.539
3	N	-0.659
4	N	-0.659
5	C	-0.376
6	C	-0.376
7	H	0.339
8	H	0.339
9	H	0.175
10	H	0.175
11	H	0.223
12	H	0.223
13	H	0.176
14	H	0.176

	x	y	z
x	4.964	-0.428	0.000
y	-0.428	9.316	0.000
z	0.000	0.000	6.974

<r²>	191.193
(<r²>)^1/2	13.827

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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