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	hartrees
Energy at 0K	-303.827156
Energy at 298.15K	-303.837163
HF Energy	-303.827156
Nuclear repulsion energy	248.526813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3640	3489	19.54
2	A	3195	3061	1.29
3	A	3122	2992	5.12
4	A	3039	2913	0.22
5	A	1821	1745	256.38
6	A	1526	1462	25.44
7	A	1477	1416	0.18
8	A	1474	1412	0.18
9	A	1417	1358	14.09
10	A	1222	1171	1.35
11	A	1181	1132	3.93
12	A	1138	1091	5.98
13	A	935	896	3.73
14	A	530	508	32.18
15	A	411	394	49.63
16	A	234	224	2.17
17	A	182	174	0.00
18	A	81	78	0.85
19	B	3637	3485	9.51
20	B	3194	3061	0.46
21	B	3122	2992	64.28
22	B	3038	2911	147.74
23	B	1594	1528	392.46
24	B	1486	1424	15.69
25	B	1473	1412	71.76
26	B	1424	1365	5.35
27	B	1267	1214	226.08
28	B	1151	1103	2.37
29	B	1136	1089	27.87
30	B	1082	1037	1.57
31	B	771	739	11.22
32	B	727	696	19.56
33	B	503	482	117.39
34	B	340	326	50.11
35	B	123	118	9.27
36	B	86	82	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.105
O2	0.000	0.000	1.326
N3	0.000	1.155	-0.651
N4	0.000	-1.155	-0.651
C5	-0.232	2.424	-0.002
C6	0.232	-2.424	-0.002
H7	-0.342	1.066	-1.599
H8	0.342	-1.066	-1.599
H9	0.314	3.223	-0.523
H10	-0.314	-3.223	-0.523
H11	0.140	2.344	1.026
H12	-0.140	-2.344	1.026
H13	-1.300	2.697	0.044
H14	1.300	-2.697	0.044

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2201	1.3806	1.3806	2.4377	2.4377	2.0390	2.0390	3.2988	3.2988	2.5223	2.5223	2.9947	2.9947
O2	1.2201		2.2891	2.2891	2.7736	2.7736	3.1312	3.1312	3.7288	3.7288	2.3676	2.3676	3.2567	3.2567
N3	1.3806	2.2891		2.3101	1.4443	3.6451	1.0117	2.4388	2.0958	4.3913	2.0601	3.8827	2.1333	4.1245
N4	1.3806	2.2891	2.3101		3.6451	1.4443	2.4388	1.0117	4.3913	2.0958	3.8827	2.0601	4.1245	2.1333
C5	2.4377	2.7736	1.4443	3.6451		4.8707	2.0995	3.8808	1.0990	5.6720	1.0956	4.8789	1.1037	5.3457
C6	2.4377	2.7736	3.6451	1.4443	4.8707		3.8808	2.0995	5.6720	1.0990	4.8789	1.0956	5.3457	1.1037
H7	2.0390	3.1312	1.0117	2.4388	2.0995	3.8808		2.2386	2.4985	4.4220	2.9588	4.3078	2.5057	4.4220
H8	2.0390	3.1312	2.4388	1.0117	3.8808	2.0995	2.2386		4.4220	2.4985	4.3078	2.9588	4.4220	2.5057
H9	3.2988	3.7288	2.0958	4.3913	1.0990	5.6720	2.4985	4.4220		6.4769	1.7889	5.7966	1.7903	6.0284
H10	3.2988	3.7288	4.3913	2.0958	5.6720	1.0990	4.4220	2.4985	6.4769		5.7966	1.7889	6.0284	1.7903
H11	2.5223	2.3676	2.0601	3.8827	1.0956	4.8789	2.9588	4.3078	1.7889	5.7966		4.6970	1.7783	5.2653
H12	2.5223	2.3676	3.8827	2.0601	4.8789	1.0956	4.3078	2.9588	5.7966	1.7889	4.6970		5.2653	1.7783
H13	2.9947	3.2567	2.1333	4.1245	1.1037	5.3457	2.5057	4.4220	1.7903	6.0284	1.7783	5.2653		5.9881
H14	2.9947	3.2567	4.1245	2.1333	5.3457	1.1037	4.4220	2.5057	6.0284	1.7903	5.2653	1.7783	5.9881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.284	C1	N3	H7	116.072
C1	N4	C6	119.284	C1	N4	H8	116.072
O2	C1	N3	123.214	O2	C1	N4	123.214
N3	C1	N4	113.573	N3	C5	H9	110.248
N3	C5	H11	107.622	N3	C5	H13	113.028
N4	C6	H10	110.248	N4	C6	H12	107.622
N4	C6	H14	113.028	C5	N3	H7	116.381
C6	N4	H8	116.381	H9	C5	H11	109.203
H9	C5	H13	108.739	H10	C6	H12	109.203
H10	C6	H14	108.739	H11	C5	H13	107.914
H12	C6	H14	107.914

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

using model chemistry: mPW1PW91/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	0.315
2	O	-0.328
3	N	-0.256
4	N	-0.256
5	C	0.005
6	C	0.005
7	H	0.095
8	H	0.095
9	H	0.042
10	H	0.042
11	H	0.077
12	H	0.077
13	H	0.044
14	H	0.044

	x	y	z
x	5.211	-0.455	0.000
y	-0.455	9.816	0.000
z	0.000	0.000	7.094

<r²>	191.743
(<r²>)^1/2	13.847

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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