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	hartrees
Energy at 0K	-303.889831
Energy at 298.15K	-303.899596
HF Energy	-303.889831
Nuclear repulsion energy	245.862408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3491	3480	6.29
2	A	3063	3054	9.65
3	A	3007	2998	8.33
4	A	2930	2921	4.60
5	A	1685	1680	206.74
6	A	1490	1485	16.20
7	A	1460	1455	0.37
8	A	1432	1428	4.94
9	A	1406	1402	15.14
10	A	1151	1147	1.18
11	A	1127	1124	0.05
12	A	1110	1106	6.77
13	A	885	882	1.16
14	A	505	503	46.66
15	A	409	407	42.16
16	A	217	216	3.39
17	A	171	171	0.08
18	A	73	73	0.13
19	B	3485	3475	4.75
20	B	3063	3054	2.40
21	B	3007	2998	62.25
22	B	2928	2920	145.24
23	B	1505	1501	186.68
24	B	1471	1467	12.15
25	B	1447	1443	112.64
26	B	1408	1404	13.73
27	B	1205	1201	269.75
28	B	1120	1116	50.09
29	B	1107	1104	2.29
30	B	989	986	1.17
31	B	728	726	7.18
32	B	703	701	21.58
33	B	472	471	100.42
34	B	312	311	42.62
35	B	117	117	8.84
36	B	76	75	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.106
O2	0.000	0.000	1.338
N3	0.000	1.169	-0.657
N4	0.000	-1.169	-0.657
C5	-0.233	2.458	0.001
C6	0.233	-2.458	0.001
H7	-0.361	1.087	-1.602
H8	0.361	-1.087	-1.602
H9	0.126	3.263	-0.649
H10	-0.126	-3.263	-0.649
H11	0.328	2.476	0.938
H12	-0.328	-2.476	0.938
H13	-1.294	2.634	0.237
H14	1.294	-2.634	0.237

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2319	1.3964	1.3964	2.4712	2.4712	2.0567	2.0567	3.3516	3.3516	2.6324	2.6324	2.9379	2.9379
O2	1.2319		2.3126	2.3126	2.8075	2.8075	3.1553	3.1553	3.8223	3.8223	2.5291	2.5291	3.1344	3.1344
N3	1.3964	2.3126		2.3385	1.4660	3.6939	1.0150	2.4726	2.0976	4.4341	2.0883	3.9925	2.1498	4.1161
N4	1.3964	2.3126	2.3385		3.6939	1.4660	2.4726	1.0150	4.4341	2.0976	3.9925	2.0883	4.1161	2.1498
C5	2.4712	2.8075	1.4660	3.6939		4.9380	2.1137	3.9359	1.0955	5.7588	1.0924	5.0227	1.1011	5.3216
C6	2.4712	2.8075	3.6939	1.4660	4.9380		3.9359	2.1137	5.7588	1.0955	5.0227	1.0924	5.3216	1.1011
H7	2.0567	3.1553	1.0150	2.4726	2.1137	3.9359		2.2909	2.4255	4.4594	2.9764	4.3758	2.5785	4.4691
H8	2.0567	3.1553	2.4726	1.0150	3.9359	2.1137	2.2909		4.4594	2.4255	4.3758	2.9764	4.4691	2.5785
H9	3.3516	3.8223	2.0976	4.4341	1.0955	5.7588	2.4255	4.4594		6.5310	1.7831	5.9715	1.7884	6.0768
H10	3.3516	3.8223	4.4341	2.0976	5.7588	1.0955	4.4594	2.4255	6.5310		5.9715	1.7831	6.0768	1.7884
H11	2.6324	2.5291	2.0883	3.9925	1.0924	5.0227	2.9764	4.3758	1.7831	5.9715		4.9947	1.7743	5.2475
H12	2.6324	2.5291	3.9925	2.0883	5.0227	1.0924	4.3758	2.9764	5.9715	1.7831	4.9947		5.2475	1.7743
H13	2.9379	3.1344	2.1498	4.1161	1.1011	5.3216	2.5785	4.4691	1.7884	6.0768	1.7743	5.2475		5.8700
H14	2.9379	3.1344	4.1161	2.1498	5.3216	1.1011	4.4691	2.5785	6.0768	1.7884	5.2475	1.7743	5.8700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.370	C1	N3	H7	116.164
C1	N4	C6	119.370	C1	N4	H8	116.164
O2	C1	N3	123.138	O2	C1	N4	123.138
N3	C1	N4	113.724	N3	C5	H9	109.100
N3	C5	H11	108.540	N3	C5	H13	112.978
N4	C6	H10	109.100	N4	C6	H12	108.540
N4	C6	H14	112.978	C5	N3	H7	115.658
C6	N4	H8	115.658	H9	C5	H11	109.170
H9	C5	H13	109.016	H10	C6	H12	109.170
H10	C6	H14	109.016	H11	C5	H13	107.974
H12	C6	H14	107.974

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

using model chemistry: BLYP/cc-pVTZ

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	0.277
2	O	-0.368
3	N	-0.168
4	N	-0.168
5	C	-0.177
6	C	-0.177
7	H	0.111
8	H	0.111
9	H	0.083
10	H	0.083
11	H	0.116
12	H	0.116
13	H	0.079
14	H	0.079

	x	y	z
x	6.374	-0.579	0.000
y	-0.579	11.508	0.000
z	0.000	0.000	8.362

<r²>	196.517
(<r²>)^1/2	14.018

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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