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	hartrees
Energy at 0K	-303.976265
Energy at 298.15K	-303.986220
HF Energy	-303.976265
Nuclear repulsion energy	247.721487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3587	3587	9.88
2	A	3150	3150	7.12
3	A	3082	3082	7.21
4	A	3007	3007	1.01
5	A	1766	1766	243.64
6	A	1540	1540	21.68
7	A	1509	1509	0.48
8	A	1483	1483	7.92
9	A	1444	1444	17.22
10	A	1187	1187	0.96
11	A	1173	1173	1.77
12	A	1142	1142	7.78
13	A	919	919	2.25
14	A	520	520	42.47
15	A	412	412	49.58
16	A	226	226	2.35
17	A	179	179	0.01
18	A	80	80	0.75
19	B	3582	3582	7.33
20	B	3149	3149	1.71
21	B	3082	3082	82.51
22	B	3006	3006	159.05
23	B	1569	1569	255.53
24	B	1518	1518	24.76
25	B	1500	1500	121.55
26	B	1449	1449	6.91
27	B	1243	1243	283.71
28	B	1154	1154	18.89
29	B	1140	1140	18.84
30	B	1037	1037	1.21
31	B	752	752	8.16
32	B	719	719	25.48
33	B	498	498	125.66
34	B	331	331	49.73
35	B	122	122	9.99
36	B	87	87	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.103
O2	0.000	0.000	1.326
N3	0.000	1.160	-0.656
N4	0.000	-1.160	-0.656
C5	-0.234	2.437	0.005
C6	0.234	-2.437	0.005
H7	-0.348	1.075	-1.601
H8	0.348	-1.075	-1.601
H9	0.276	3.233	-0.544
H10	-0.276	-3.233	-0.544
H11	0.178	2.365	1.010
H12	-0.178	-2.365	1.010
H13	-1.301	2.680	0.085
H14	1.301	-2.680	0.085

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2233	1.3859	1.3859	2.4503	2.4503	2.0448	2.0448	3.3082	3.3082	2.5395	2.5395	2.9795	2.9795
O2	1.2233		2.2965	2.2965	2.7821	2.7821	3.1379	3.1379	3.7446	3.7446	2.3929	2.3929	3.2274	3.2274
N3	1.3859	2.2965		2.3195	1.4570	3.6645	1.0106	2.4516	2.0942	4.4025	2.0640	3.9029	2.1342	4.1217
N4	1.3859	2.2965	2.3195		3.6645	1.4570	2.4516	1.0106	4.4025	2.0942	3.9029	2.0640	4.1217	2.1342
C5	2.4503	2.7821	1.4570	3.6645		4.8966	2.1085	3.9058	1.0925	5.6963	1.0888	4.9067	1.0972	5.3434
C6	2.4503	2.7821	3.6645	1.4570	4.8966		3.9058	2.1085	5.6963	1.0925	4.9067	1.0888	5.3434	1.0972
H7	2.0448	3.1379	1.0106	2.4516	2.1085	3.9058		2.2605	2.4820	4.4366	2.9593	4.3226	2.5158	4.4350
H8	2.0448	3.1379	2.4516	1.0106	3.9058	2.1085	2.2605		4.4366	2.4820	4.3226	2.9593	4.4350	2.5158
H9	3.3082	3.7446	2.0942	4.4025	1.0925	5.6963	2.4820	4.4366		6.4888	1.7819	5.8272	1.7852	6.0341
H10	3.3082	3.7446	4.4025	2.0942	5.6963	1.0925	4.4366	2.4820	6.4888		5.8272	1.7819	6.0341	1.7852
H11	2.5395	2.3929	2.0640	3.9029	1.0888	4.9067	2.9593	4.3226	1.7819	5.8272		4.7439	1.7726	5.2510
H12	2.5395	2.3929	3.9029	2.0640	4.9067	1.0888	4.3226	2.9593	5.8272	1.7819	4.7439		5.2510	1.7726
H13	2.9795	3.2274	2.1342	4.1217	1.0972	5.3434	2.5158	4.4350	1.7852	6.0341	1.7726	5.2510		5.9588
H14	2.9795	3.2274	4.1217	2.1342	5.3434	1.0972	4.4350	2.5158	6.0341	1.7852	5.2510	1.7726	5.9588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.034	C1	N3	H7	116.249
C1	N4	C6	119.034	C1	N4	H8	116.249
O2	C1	N3	123.196	O2	C1	N4	123.196
N3	C1	N4	113.609	N3	C5	H9	109.620
N3	C5	H11	107.453	N3	C5	H13	112.582
N4	C6	H10	109.620	N4	C6	H12	107.453
N4	C6	H14	112.582	C5	N3	H7	116.226
C6	N4	H8	116.226	H9	C5	H11	109.551
H9	C5	H13	109.226	H10	C6	H12	109.551
H10	C6	H14	109.226	H11	C5	H13	108.356
H12	C6	H14	108.356

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

using model chemistry: TPSSh/6-311G**

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	0.565
2	O	-0.435
3	N	-0.466
4	N	-0.466
5	C	-0.175
6	C	-0.175
7	H	0.210
8	H	0.210
9	H	0.110
10	H	0.110
11	H	0.146
12	H	0.146
13	H	0.110
14	H	0.110

	x	y	z
x	5.570	-0.487	0.000
y	-0.487	10.231	0.000
z	0.000	0.000	7.510

<r²>	193.094
(<r²>)^1/2	13.896

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

using model chemistry: TPSSh/6-311G**

States and conformations

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