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	hartrees
Energy at 0K	-303.641531
Energy at 298.15K	-303.651233
HF Energy	-303.641531
Nuclear repulsion energy	247.103148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3484	10.99
2	A	3080	3042	4.48
3	A	3022	2985	5.89
4	A	2943	2907	2.01
5	A	1710	1689	224.23
6	A	1480	1462	21.07
7	A	1444	1426	0.02
8	A	1427	1409	2.76
9	A	1387	1370	15.20
10	A	1165	1151	0.57
11	A	1142	1128	3.08
12	A	1105	1091	6.13
13	A	894	883	2.86
14	A	506	500	28.58
15	A	391	386	46.65
16	A	221	218	3.33
17	A	166	164	0.01
18	A	62	61	0.15
19	B	3521	3479	6.24
20	B	3079	3042	0.92
21	B	3022	2985	55.23
22	B	2942	2906	144.08
23	B	1515	1497	287.10
24	B	1455	1437	11.01
25	B	1435	1417	91.18
26	B	1390	1374	5.90
27	B	1217	1202	226.48
28	B	1114	1101	21.39
29	B	1099	1086	13.41
30	B	1028	1016	0.81
31	B	734	725	3.39
32	B	698	690	20.58
33	B	473	467	111.55
34	B	318	314	44.27
35	B	116	115	10.63
36	B	66	65	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.102
O2	0.000	0.000	1.327
N3	0.000	1.164	-0.658
N4	0.000	-1.164	-0.658
C5	-0.207	2.442	0.008
C6	0.207	-2.442	0.008
H7	-0.376	1.093	-1.597
H8	0.376	-1.093	-1.597
H9	0.018	3.251	-0.698
H10	-0.018	-3.251	-0.698
H11	0.486	2.522	0.851
H12	-0.486	-2.522	0.851
H13	-1.231	2.570	0.392
H14	1.231	-2.570	0.392

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2251	1.3899	1.3899	2.4528	2.4528	2.0552	2.0552	3.3476	3.3476	2.6750	2.6750	2.8648	2.8648
O2	1.2251		2.3010	2.3010	2.7833	2.7833	3.1445	3.1445	3.8298	3.8298	2.6116	2.6116	2.9994	2.9994
N3	1.3899	2.3010		2.3274	1.4565	3.6729	1.0141	2.4734	2.0873	4.4144	2.0876	4.0119	2.1442	4.0697
N4	1.3899	2.3010	2.3274		3.6729	1.4565	2.4734	1.0141	4.4144	2.0873	4.0119	2.0876	4.0697	2.1442
C5	2.4528	2.7833	1.4565	3.6729		4.9021	2.1037	3.9266	1.0968	5.7395	1.0942	5.0426	1.1011	5.2290
C6	2.4528	2.7833	3.6729	1.4565	4.9021		3.9266	2.1037	5.7395	1.0968	5.0426	1.0942	5.2290	1.1011
H7	2.0552	3.1445	1.0141	2.4734	2.1037	3.9266		2.3125	2.3701	4.4503	2.9628	4.3674	2.6211	4.4681
H8	2.0552	3.1445	2.4734	1.0141	3.9266	2.1037	2.3125		4.4503	2.3701	4.3674	2.9628	4.4681	2.6211
H9	3.3476	3.8298	2.0873	4.4144	1.0968	5.7395	2.3701	4.4503		6.5011	1.7751	5.9976	1.7922	6.0451
H10	3.3476	3.8298	4.4144	2.0873	5.7395	1.0968	4.4503	2.3701	6.5011		5.9976	1.7751	6.0451	1.7922
H11	2.6750	2.6116	2.0876	4.0119	1.0942	5.0426	2.9628	4.3674	1.7751	5.9976		5.1357	1.7779	5.1666
H12	2.6750	2.6116	4.0119	2.0876	5.0426	1.0942	4.3674	2.9628	5.9976	1.7751	5.1357		5.1666	1.7779
H13	2.8648	2.9994	2.1442	4.0697	1.1011	5.2290	2.6211	4.4681	1.7922	6.0451	1.7779	5.1666		5.7000
H14	2.8648	2.9994	4.0697	2.1442	5.2290	1.1011	4.4681	2.6211	6.0451	1.7922	5.1666	1.7779	5.7000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.003	C1	N3	H7	116.629
C1	N4	C6	119.003	C1	N4	H8	116.629
O2	C1	N3	123.146	O2	C1	N4	123.146
N3	C1	N4	113.708	N3	C5	H9	108.850
N3	C5	H11	109.028	N3	C5	H13	113.193
N4	C6	H10	108.850	N4	C6	H12	109.028
N4	C6	H14	113.193	C5	N3	H7	115.580
C6	N4	H8	115.580	H9	C5	H11	108.233
H9	C5	H13	109.258	H10	C6	H12	108.233
H10	C6	H14	109.258	H11	C5	H13	108.164
H12	C6	H14	108.164

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.276
2	O	-0.377
3	N	-0.204
4	N	-0.204
5	C	-0.177
6	C	-0.177
7	H	0.133
8	H	0.133
9	H	0.092
10	H	0.092
11	H	0.111
12	H	0.111
13	H	0.095
14	H	0.095

	x	y	z
x	6.648	-0.572	0.000
y	-0.572	11.750	0.000
z	0.000	0.000	8.520

<r²>	194.456
(<r²>)^1/2	13.945

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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