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	hartrees
Energy at 0K	-303.695486
Energy at 298.15K	-303.705646
HF Energy	-303.367662
Nuclear repulsion energy	248.247495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3463	22.11
2	A	3178	3033	11.61
3	A	3131	2989	8.83
4	A	3051	2912	5.11
5	A	1762	1682	255.99
6	A	1545	1474	18.15
7	A	1512	1443	0.57
8	A	1491	1423	8.24
9	A	1472	1405	9.00
10	A	1212	1157	0.03
11	A	1184	1130	0.56
12	A	1157	1105	8.05
13	A	929	887	1.34
14	A	544	520	79.74
15	A	441	421	44.18
16	A	225	215	3.98
17	A	189	180	0.40
18	A	110	105	0.33
19	B	3625	3459	9.54
20	B	3178	3033	5.38
21	B	3132	2989	48.70
22	B	3050	2911	109.08
23	B	1570	1498	309.43
24	B	1528	1458	10.39
25	B	1503	1435	80.72
26	B	1475	1408	10.84
27	B	1272	1214	234.78
28	B	1170	1117	40.54
29	B	1158	1105	1.26
30	B	1044	996	1.70
31	B	763	729	24.65
32	B	739	705	21.05
33	B	506	482	114.87
34	B	324	309	40.03
35	B	126	120	4.27
36	B	122	116	4.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.095
O2	0.000	0.000	1.316
N3	0.000	1.159	-0.661
N4	0.000	-1.159	-0.661
C5	-0.241	2.425	0.015
C6	0.241	-2.425	0.015
H7	-0.396	1.076	-1.584
H8	0.396	-1.076	-1.584
H9	-0.018	3.237	-0.674
H10	0.018	-3.237	-0.674
H11	0.420	2.499	0.873
H12	-0.420	-2.499	0.873
H13	-1.270	2.525	0.370
H14	1.270	-2.525	0.370

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2216	1.3836	1.3836	2.4386	2.4386	2.0326	2.0326	3.3271	3.3271	2.6508	2.6508	2.8397	2.8397
O2	1.2216		2.2917	2.2917	2.7629	2.7629	3.1183	3.1183	3.8001	3.8001	2.5723	2.5723	2.9806	2.9806
N3	1.3836	2.2917		2.3186	1.4551	3.6557	1.0076	2.4509	2.0777	4.3963	2.0793	3.9888	2.1307	4.0310
N4	1.3836	2.2917	2.3186		3.6557	1.4551	2.4509	1.0076	4.3963	2.0777	3.9888	2.0793	4.0310	2.1307
C5	2.4386	2.7629	1.4551	3.6557		4.8746	2.0974	3.9017	1.0881	5.7099	1.0859	5.0015	1.0929	5.1879
C6	2.4386	2.7629	3.6557	1.4551	4.8746		3.9017	2.0974	5.7099	1.0881	5.0015	1.0859	5.1879	1.0929
H7	2.0326	3.1183	1.0076	2.4509	2.0974	3.9017		2.2936	2.3743	4.4274	2.9537	4.3380	2.5843	4.4227
H8	2.0326	3.1183	2.4509	1.0076	3.9017	2.0974	2.2936		4.4274	2.3743	4.3380	2.9537	4.4227	2.5843
H9	3.3271	3.8001	2.0777	4.3963	1.0881	5.7099	2.3743	4.4274		6.4739	1.7697	5.9544	1.7793	5.9956
H10	3.3271	3.8001	4.3963	2.0777	5.7099	1.0881	4.4274	2.3743	6.4739		5.9544	1.7697	5.9956	1.7793
H11	2.6508	2.5723	2.0793	3.9888	1.0859	5.0015	2.9537	4.3380	1.7697	5.9544		5.0677	1.7638	5.1199
H12	2.6508	2.5723	3.9888	2.0793	5.0015	1.0859	4.3380	2.9537	5.9544	1.7697	5.0677		5.1199	1.7638
H13	2.8397	2.9806	2.1307	4.0310	1.0929	5.1879	2.5843	4.4227	1.7793	5.9956	1.7638	5.1199		5.6527
H14	2.8397	2.9806	4.0310	2.1307	5.1879	1.0929	4.4227	2.5843	5.9956	1.7793	5.1199	1.7638	5.6527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.395	C1	N3	H7	115.534
C1	N4	C6	118.395	C1	N4	H8	115.534
O2	C1	N3	123.082	O2	C1	N4	123.082
N3	C1	N4	113.836	N3	C5	H9	108.703
N3	C5	H11	108.958	N3	C5	H13	112.708
N4	C6	H10	108.703	N4	C6	H12	108.958
N4	C6	H14	112.708	C5	N3	H7	115.588
C6	N4	H8	115.588	H9	C5	H11	108.981
H9	C5	H13	109.335	H10	C6	H12	108.981
H10	C6	H14	109.335	H11	C5	H13	108.096
H12	C6	H14	108.096

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

using model chemistry: B2PLYP/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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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	0.278
2	O	-0.396
3	N	-0.291
4	N	-0.291
5	C	-0.236
6	C	-0.236
7	H	0.214
8	H	0.214
9	H	0.111
10	H	0.111
11	H	0.143
12	H	0.143
13	H	0.117
14	H	0.117

	x	y	z
x	6.195	-0.460	0.000
y	-0.460	10.010	0.000
z	0.000	0.000	8.014

<r²>	192.538
(<r²>)^1/2	13.876

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

using model chemistry: B2PLYP/TZVP

States and conformations

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