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	hartrees
Energy at 0K	-303.957504
Energy at 298.15K	-303.967521
HF Energy	-303.957504
Nuclear repulsion energy	247.811878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3481	6.77
2	A	3153	3047	11.67
3	A	3088	2984	11.01
4	A	3010	2909	4.05
5	A	1780	1720	246.14
6	A	1550	1498	26.84
7	A	1514	1463	0.45
8	A	1498	1447	3.53
9	A	1459	1410	13.60
10	A	1200	1159	0.48
11	A	1182	1142	1.66
12	A	1151	1112	7.61
13	A	927	895	1.47
14	A	533	515	63.51
15	A	428	413	52.50
16	A	229	221	2.78
17	A	185	178	0.05
18	A	85	82	0.38
19	B	3598	3477	6.53
20	B	3153	3047	4.04
21	B	3088	2984	75.31
22	B	3009	2908	151.62
23	B	1580	1526	300.98
24	B	1525	1474	14.10
25	B	1504	1453	94.78
26	B	1463	1414	7.10
27	B	1259	1216	267.17
28	B	1162	1123	24.45
29	B	1150	1111	15.78
30	B	1043	1008	1.05
31	B	768	743	22.76
32	B	734	709	23.03
33	B	506	489	128.93
34	B	330	319	46.16
35	B	123	119	9.14
36	B	93	89	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.104
O2	0.000	0.000	1.322
N3	0.000	1.160	-0.656
N4	0.000	-1.160	-0.656
C5	-0.218	2.437	0.005
C6	0.218	-2.437	0.005
H7	-0.375	1.080	-1.590
H8	0.375	-1.080	-1.590
H9	0.168	3.242	-0.624
H10	-0.168	-3.242	-0.624
H11	0.325	2.435	0.948
H12	-0.325	-2.435	0.948
H13	-1.275	2.630	0.224
H14	1.275	-2.630	0.224

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2188	1.3864	1.3864	2.4492	2.4492	2.0431	2.0431	3.3266	3.3266	2.5977	2.5977	2.9256	2.9256
O2	1.2188		2.2932	2.2932	2.7791	2.7791	3.1285	3.1285	3.7849	3.7849	2.4849	2.4849	3.1225	3.1225
N3	1.3864	2.2932		2.3199	1.4548	3.6642	1.0094	2.4557	2.0887	4.4049	2.0747	3.9500	2.1361	4.0948
N4	1.3864	2.2932	2.3199		3.6642	1.4548	2.4557	1.0094	4.4049	2.0887	3.9500	2.0747	4.0948	2.1361
C5	2.4492	2.7791	1.4548	3.6642		4.8944	2.1003	3.9075	1.0917	5.7141	1.0878	4.9641	1.0969	5.2877
C6	2.4492	2.7791	3.6642	1.4548	4.8944		3.9075	2.1003	5.7141	1.0917	4.9641	1.0878	5.2877	1.0969
H7	2.0431	3.1285	1.0094	2.4557	2.1003	3.9075		2.2866	2.4288	4.4331	2.9608	4.3360	2.5505	4.4476
H8	2.0431	3.1285	2.4557	1.0094	3.9075	2.1003	2.2866		4.4331	2.4288	4.3360	2.9608	4.4476	2.5505
H9	3.3266	3.7849	2.0887	4.4049	1.0917	5.7141	2.4288	4.4331		6.4920	1.7742	5.9110	1.7823	6.0354
H10	3.3266	3.7849	4.4049	2.0887	5.7141	1.0917	4.4331	2.4288	6.4920		5.9110	1.7742	6.0354	1.7823
H11	2.5977	2.4849	2.0747	3.9500	1.0878	4.9641	2.9608	4.3360	1.7742	5.9110		4.9131	1.7665	5.2044
H12	2.5977	2.4849	3.9500	2.0747	4.9641	1.0878	4.3360	2.9608	5.9110	1.7742	4.9131		5.2044	1.7665
H13	2.9256	3.1225	2.1361	4.0948	1.0969	5.2877	2.5505	4.4476	1.7823	6.0354	1.7665	5.2044		5.8463
H14	2.9256	3.1225	4.0948	2.1361	5.2877	1.0969	4.4476	2.5505	6.0354	1.7823	5.2044	1.7665	5.8463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.062	C1	N3	H7	116.144
C1	N4	C6	119.062	C1	N4	H8	116.144
O2	C1	N3	123.213	O2	C1	N4	123.213
N3	C1	N4	113.575	N3	C5	H9	109.384
N3	C5	H11	108.507	N3	C5	H13	112.923
N4	C6	H10	109.384	N4	C6	H12	108.507
N4	C6	H14	112.923	C5	N3	H7	115.743
C6	N4	H8	115.743	H9	C5	H11	108.990
H9	C5	H13	109.046	H10	C6	H12	108.990
H10	C6	H14	109.046	H11	C5	H13	107.915
H12	C6	H14	107.915

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

using model chemistry: B3LYPultrafine/6-311G*

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	0.613
2	O	-0.409
3	N	-0.586
4	N	-0.586
5	C	-0.487
6	C	-0.487
7	H	0.317
8	H	0.317
9	H	0.206
10	H	0.206
11	H	0.243
12	H	0.243
13	H	0.206
14	H	0.206

	x	y	z
x	5.454	-0.450	0.000
y	-0.450	9.767	0.000
z	0.000	0.000	7.391

<r²>	193.366
(<r²>)^1/2	13.906

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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