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	hartrees
Energy at 0K	-303.939010
Energy at 298.15K	-303.948901
HF Energy	-303.939010
Nuclear repulsion energy	247.198212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3456	10.85
2	A	3153	3050	10.37
3	A	3096	2995	8.97
4	A	3012	2914	4.36
5	A	1735	1678	255.98
6	A	1519	1470	17.08
7	A	1484	1435	0.46
8	A	1467	1419	5.36
9	A	1430	1383	11.13
10	A	1187	1148	0.00
11	A	1166	1128	2.37
12	A	1130	1093	7.54
13	A	912	882	1.99
14	A	518	501	40.69
15	A	400	386	45.35
16	A	217	210	3.85
17	A	178	172	0.06
18	A	82	80	0.39
19	B	3570	3453	5.58
20	B	3152	3049	3.98
21	B	3097	2995	62.90
22	B	3011	2913	145.34
23	B	1557	1506	325.32
24	B	1498	1449	11.01
25	B	1477	1428	76.44
26	B	1434	1387	8.70
27	B	1248	1207	228.32
28	B	1144	1106	27.39
29	B	1129	1092	8.71
30	B	1038	1004	1.68
31	B	748	723	4.78
32	B	713	690	26.69
33	B	480	464	110.20
34	B	313	303	41.61
35	B	119	115	10.54
36	B	90	87	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.093
O2	0.000	0.000	1.324
N3	0.000	1.165	-0.659
N4	0.000	-1.165	-0.659
C5	-0.247	2.436	0.013
C6	0.247	-2.436	0.013
H7	-0.351	1.085	-1.607
H8	0.351	-1.085	-1.607
H9	0.100	3.251	-0.633
H10	-0.100	-3.251	-0.633
H11	0.323	2.444	0.947
H12	-0.323	-2.444	0.947
H13	-1.312	2.587	0.254
H14	1.312	-2.587	0.254

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2312	1.3864	1.3864	2.4494	2.4494	2.0466	2.0466	3.3326	3.3326	2.6087	2.6087	2.9052	2.9052
O2	1.2312		2.2999	2.2999	2.7769	2.7769	3.1447	3.1447	3.7961	3.7961	2.4935	2.4935	3.0917	3.0917
N3	1.3864	2.2999		2.3296	1.4587	3.6709	1.0134	2.4665	2.0888	4.4170	2.0785	3.9630	2.1396	4.0782
N4	1.3864	2.2999	2.3296		3.6709	1.4587	2.4665	1.0134	4.4170	2.0888	3.9630	2.0785	4.0782	2.1396
C5	2.4494	2.7769	1.4587	3.6709		4.8961	2.1112	3.9214	1.0968	5.7252	1.0942	4.9684	1.1020	5.2646
C6	2.4494	2.7769	3.6709	1.4587	4.8961		3.9214	2.1112	5.7252	1.0968	4.9684	1.0942	5.2646	1.1020
H7	2.0466	3.1447	1.0134	2.4665	2.1112	3.9214		2.2812	2.4167	4.4513	2.9700	4.3561	2.5771	4.4400
H8	2.0466	3.1447	2.4665	1.0134	3.9214	2.1112	2.2812		4.4513	2.4167	4.3561	2.9700	4.4400	2.5771
H9	3.3326	3.7961	2.0888	4.4170	1.0968	5.7252	2.4167	4.4513		6.5052	1.7888	5.9250	1.7943	6.0285
H10	3.3326	3.7961	4.4170	2.0888	5.7252	1.0968	4.4513	2.4167	6.5052		5.9250	1.7888	6.0285	1.7943
H11	2.6087	2.4935	2.0785	3.9630	1.0942	4.9684	2.9700	4.3561	1.7888	5.9250		4.9297	1.7811	5.1737
H12	2.6087	2.4935	3.9630	2.0785	4.9684	1.0942	4.3561	2.9700	5.9250	1.7888	4.9297		5.1737	1.7811
H13	2.9052	3.0917	2.1396	4.0782	1.1020	5.2646	2.5771	4.4400	1.7943	6.0285	1.7811	5.1737		5.8014
H14	2.9052	3.0917	4.0782	2.1396	5.2646	1.1020	4.4400	2.5771	6.0285	1.7943	5.1737	1.7811	5.8014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.814	C1	N3	H7	116.178
C1	N4	C6	118.814	C1	N4	H8	116.178
O2	C1	N3	122.845	O2	C1	N4	122.845
N3	C1	N4	114.311	N3	C5	H9	108.823
N3	C5	H11	108.158	N3	C5	H13	112.599
N4	C6	H10	108.823	N4	C6	H12	108.158
N4	C6	H14	112.599	C5	N3	H7	116.140
C6	N4	H8	116.140	H9	C5	H11	109.460
H9	C5	H13	109.381	H10	C6	H12	109.460
H10	C6	H14	109.381	H11	C5	H13	108.376
H12	C6	H14	108.376

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

using model chemistry: TPSSh/aug-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	0.757
2	O	-0.559
3	N	-0.208
4	N	-0.208
5	C	0.740
6	C	0.740
7	H	-0.142
8	H	-0.142
9	H	-0.236
10	H	-0.236
11	H	-0.138
12	H	-0.138
13	H	-0.115
14	H	-0.115

	x	y	z
x	7.020	-0.530	0.000
y	-0.530	11.744	0.000
z	0.000	0.000	8.929

<r²>	193.865
(<r²>)^1/2	13.924

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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