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	hartrees
Energy at 0K	-303.529217
Energy at 298.15K	-303.539088
HF Energy	-303.529217
Nuclear repulsion energy	246.368323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3501	3481	6.73
2	A	3088	3071	0.89
3	A	3016	2998	3.31
4	A	2939	2922	0.05
5	A	1739	1729	205.03
6	A	1464	1456	22.08
7	A	1420	1412	0.09
8	A	1412	1404	0.73
9	A	1355	1347	17.77
10	A	1177	1170	0.72
11	A	1130	1123	4.59
12	A	1093	1086	5.61
13	A	897	891	2.95
14	A	511	508	25.97
15	A	395	392	43.43
16	A	228	226	1.84
17	A	172	171	0.01
18	A	95	95	1.05
19	B	3497	3477	6.76
20	B	3088	3070	0.01
21	B	3016	2998	71.88
22	B	2937	2920	171.20
23	B	1521	1512	290.52
24	B	1426	1418	18.21
25	B	1415	1407	89.47
26	B	1363	1355	4.61
27	B	1209	1202	238.49
28	B	1107	1100	1.58
29	B	1091	1085	33.07
30	B	1043	1037	2.17
31	B	724	720	2.22
32	B	694	690	19.69
33	B	482	480	105.80
34	B	331	329	52.81
35	B	124	123	7.83
36	B	94	93	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.109
O2	0.000	0.000	1.344
N3	0.000	1.165	-0.657
N4	0.000	-1.165	-0.657
C5	-0.253	2.440	-0.006
C6	0.253	-2.440	-0.006
H7	-0.343	1.072	-1.615
H8	0.343	-1.072	-1.615
H9	0.356	3.243	-0.470
H10	-0.356	-3.243	-0.470
H11	0.038	2.326	1.055
H12	-0.038	-2.326	1.055
H13	-1.324	2.742	-0.038
H14	1.324	-2.742	-0.038

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2349	1.3946	1.3946	2.4558	2.4558	2.0591	2.0591	3.3136	3.3136	2.5111	2.5111	3.0487	3.0487
O2	1.2349		2.3155	2.3155	2.8002	2.8002	3.1661	3.1661	3.7330	3.7330	2.3443	2.3443	3.3441	3.3441
N3	1.3946	2.3155		2.3309	1.4531	3.6724	1.0222	2.4579	2.1163	4.4269	2.0681	3.8885	2.1500	4.1720
N4	1.3946	2.3155	2.3309		3.6724	1.4531	2.4579	1.0222	4.4269	2.1163	3.8885	2.0681	4.1720	2.1500
C5	2.4558	2.8002	1.4531	3.6724		4.9062	2.1141	3.9085	1.1090	5.7031	1.1058	4.8875	1.1138	5.4169
C6	2.4558	2.8002	3.6724	1.4531	4.9062		3.9085	2.1141	5.7031	1.1090	4.8875	1.1058	5.4169	1.1138
H7	2.0591	3.1661	1.0222	2.4579	2.1141	3.9085		2.2505	2.5524	4.4645	2.9742	4.3320	2.4984	4.4511
H8	2.0591	3.1661	2.4579	1.0222	3.9085	2.1141	2.2505		4.4645	2.5524	4.3320	2.9742	4.4511	2.4984
H9	3.3136	3.7330	2.1163	4.4269	1.1090	5.7031	2.5524	4.4645		6.5253	1.8072	5.7875	1.8054	6.0786
H10	3.3136	3.7330	4.4269	2.1163	5.7031	1.1090	4.4645	2.5524	6.5253		5.7875	1.8072	6.0786	1.8054
H11	2.5111	2.3443	2.0681	3.8885	1.1058	4.8875	2.9742	4.3320	1.8072	5.7875		4.6527	1.7950	5.3418
H12	2.5111	2.3443	3.8885	2.0681	4.8875	1.1058	4.3320	2.9742	5.7875	1.8072	4.6527		5.3418	1.7950
H13	3.0487	3.3441	2.1500	4.1720	1.1138	5.4169	2.4984	4.4511	1.8054	6.0786	1.7950	5.3418		6.0903
H14	3.0487	3.3441	4.1720	2.1500	5.4169	1.1138	4.4511	2.4984	6.0786	1.8054	5.3418	1.7950	6.0903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.157	C1	N3	H7	116.007
C1	N4	C6	119.157	C1	N4	H8	116.007
O2	C1	N3	123.312	O2	C1	N4	123.312
N3	C1	N4	113.375	N3	C5	H9	110.657
N3	C5	H11	107.058	N3	C5	H13	113.104
N4	C6	H10	110.657	N4	C6	H12	107.058
N4	C6	H14	113.104	C5	N3	H7	116.222
C6	N4	H8	116.222	H9	C5	H11	109.364
H9	C5	H13	108.628	H10	C6	H12	109.364
H10	C6	H14	108.628	H11	C5	H13	107.938
H12	C6	H14	107.938

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.223
2	O	-0.280
3	N	-0.188
4	N	-0.188
5	C	0.005
6	C	0.005
7	H	0.080
8	H	0.080
9	H	0.033
10	H	0.033
11	H	0.063
12	H	0.063
13	H	0.035
14	H	0.035

	x	y	z
x	5.413	-0.578	0.000
y	-0.578	10.881	0.000
z	0.000	0.000	7.466

<r²>	194.744
(<r²>)^1/2	13.955

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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