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	hartrees
Energy at 0K	-303.917105
Energy at 298.15K	-303.927033
HF Energy	-303.917105
Nuclear repulsion energy	247.924314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3474	9.62
2	A	3157	3046	4.09
3	A	3083	2975	4.43
4	A	3013	2907	0.20
5	A	1777	1715	210.08
6	A	1537	1483	18.46
7	A	1509	1457	0.02
8	A	1481	1429	7.79
9	A	1438	1387	16.84
10	A	1186	1145	0.15
11	A	1178	1137	2.43
12	A	1146	1106	6.14
13	A	918	886	2.20
14	A	514	496	26.56
15	A	400	386	41.43
16	A	227	219	2.27
17	A	173	167	0.02
18	A	89	86	0.62
19	B	3596	3470	7.10
20	B	3156	3046	0.52
21	B	3083	2975	78.17
22	B	3011	2906	154.27
23	B	1567	1512	219.67
24	B	1514	1461	16.80
25	B	1500	1448	152.04
26	B	1442	1391	7.92
27	B	1243	1199	278.79
28	B	1158	1117	19.42
29	B	1138	1098	17.92
30	B	1045	1008	0.95
31	B	754	728	4.13
32	B	713	688	23.33
33	B	494	477	115.73
34	B	331	320	50.04
35	B	120	115	9.86
36	B	89	86	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.105
O2	0.000	0.000	1.328
N3	0.000	1.159	-0.653
N4	0.000	-1.159	-0.653
C5	-0.252	2.432	0.002
C6	0.252	-2.432	0.002
H7	-0.315	1.075	-1.609
H8	0.315	-1.075	-1.609
H9	0.316	3.226	-0.493
H10	-0.316	-3.226	-0.493
H11	0.081	2.333	1.035
H12	-0.081	-2.333	1.035
H13	-1.316	2.704	0.004
H14	1.316	-2.704	0.004

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2231	1.3847	1.3847	2.4476	2.4476	2.0476	2.0476	3.2963	3.2963	2.5126	2.5126	3.0087	3.0087
O2	1.2231		2.2952	2.2952	2.7819	2.7819	3.1434	3.1434	3.7181	3.7181	2.3522	2.3522	3.2856	3.2856
N3	1.3847	2.2952		2.3177	1.4540	3.6591	1.0098	2.4504	2.0974	4.3993	2.0579	3.8791	2.1331	4.1332
N4	1.3847	2.2952	2.3177		3.6591	1.4540	2.4504	1.0098	4.3993	2.0974	3.8791	2.0579	4.1332	2.1331
C5	2.4476	2.7819	1.4540	3.6591		4.8908	2.1071	3.9013	1.0942	5.6805	1.0904	4.8787	1.0983	5.3701
C6	2.4476	2.7819	3.6591	1.4540	4.8908		3.9013	2.1071	5.6805	1.0942	4.8787	1.0904	5.3701	1.0983
H7	2.0476	3.1434	1.0098	2.4504	2.1071	3.9013		2.2410	2.5038	4.4439	2.9545	4.3198	2.5011	4.4208
H8	2.0476	3.1434	2.4504	1.0098	3.9013	2.1071	2.2410		4.4439	2.5038	4.3198	2.9545	4.4208	2.5011
H9	3.2963	3.7181	2.0974	4.3993	1.0942	5.6805	2.5038	4.4439		6.4832	1.7860	5.7786	1.7842	6.0342
H10	3.2963	3.7181	4.3993	2.0974	5.6805	1.0942	4.4439	2.5038	6.4832		5.7786	1.7860	6.0342	1.7842
H11	2.5126	2.3522	2.0579	3.8791	1.0904	4.8787	2.9545	4.3198	1.7860	5.7786		4.6679	1.7756	5.2871
H12	2.5126	2.3522	3.8791	2.0579	4.8787	1.0904	4.3198	2.9545	5.7786	1.7860	4.6679		5.2871	1.7756
H13	3.0087	3.2856	2.1331	4.1332	1.0983	5.3701	2.5011	4.4208	1.7842	6.0342	1.7756	5.2871		6.0141
H14	3.0087	3.2856	4.1332	2.1331	5.3701	1.0983	4.4208	2.5011	6.0342	1.7842	5.2871	1.7756	6.0141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.109	C1	N3	H7	116.679
C1	N4	C6	119.109	C1	N4	H8	116.679
O2	C1	N3	123.188	O2	C1	N4	123.188
N3	C1	N4	113.623	N3	C5	H9	109.996
N3	C5	H11	107.093	N3	C5	H13	112.647
N4	C6	H10	109.996	N4	C6	H12	107.093
N4	C6	H14	112.647	C5	N3	H7	116.409
C6	N4	H8	116.409	H9	C5	H11	109.685
H9	C5	H13	108.930	H10	C6	H12	109.685
H10	C6	H14	108.930	H11	C5	H13	108.440
H12	C6	H14	108.440

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.570
2	O	-0.436
3	N	-0.419
4	N	-0.419
5	C	-0.363
6	C	-0.363
7	H	0.253
8	H	0.253
9	H	0.139
10	H	0.139
11	H	0.187
12	H	0.187
13	H	0.136
14	H	0.136

	x	y	z
x	5.497	-0.502	0.000
y	-0.502	10.373	0.000
z	0.000	0.000	7.329

<r²>	192.570
(<r²>)^1/2	13.877

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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