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	hartrees
Energy at 0K	-303.628300
Energy at 298.15K	-303.638053
HF Energy	-303.628300
Nuclear repulsion energy	247.048446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3499	9.15
2	A	3076	3055	3.11
3	A	3013	2993	4.91
4	A	2940	2919	0.81
5	A	1715	1703	212.40
6	A	1480	1469	21.78
7	A	1445	1435	0.00
8	A	1427	1417	2.88
9	A	1382	1373	18.42
10	A	1162	1154	0.40
11	A	1139	1131	3.84
12	A	1105	1098	6.01
13	A	893	887	3.04
14	A	504	501	26.23
15	A	391	388	44.82
16	A	224	223	2.83
17	A	165	163	0.01
18	A	67	66	0.35
19	B	3518	3494	6.25
20	B	3075	3054	0.33
21	B	3013	2993	63.79
22	B	2938	2918	153.81
23	B	1516	1505	267.47
24	B	1453	1443	14.15
25	B	1437	1427	99.82
26	B	1387	1377	4.31
27	B	1211	1203	243.30
28	B	1115	1107	14.85
29	B	1099	1091	19.80
30	B	1026	1019	0.60
31	B	732	727	2.81
32	B	696	692	19.72
33	B	477	473	109.27
34	B	324	321	47.63
35	B	117	116	10.39
36	B	73	72	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.102
O2	0.000	0.000	1.327
N3	0.000	1.163	-0.659
N4	0.000	-1.163	-0.659
C5	-0.209	2.441	0.008
C6	0.209	-2.441	0.008
H7	-0.379	1.093	-1.597
H8	0.379	-1.093	-1.597
H9	0.015	3.251	-0.697
H10	-0.015	-3.251	-0.697
H11	0.484	2.520	0.852
H12	-0.484	-2.520	0.852
H13	-1.233	2.568	0.393
H14	1.233	-2.568	0.393

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2255	1.3901	1.3901	2.4519	2.4519	2.0554	2.0554	3.3473	3.3473	2.6731	2.6731	2.8639	2.8639
O2	1.2255		2.3019	2.3019	2.7824	2.7824	3.1449	3.1449	3.8292	3.8292	2.6093	2.6093	2.9982	2.9982
N3	1.3901	2.3019		2.3267	1.4569	3.6718	1.0142	2.4726	2.0878	4.4142	2.0874	4.0102	2.1453	4.0686
N4	1.3901	2.3019	2.3267		3.6718	1.4569	2.4726	1.0142	4.4142	2.0878	4.0102	2.0874	4.0686	2.1453
C5	2.4519	2.7824	1.4569	3.6718		4.9002	2.1037	3.9261	1.0968	5.7386	1.0942	5.0395	1.1012	5.2271
C6	2.4519	2.7824	3.6718	1.4569	4.9002		3.9261	2.1037	5.7386	1.0968	5.0395	1.0942	5.2271	1.1012
H7	2.0554	3.1449	1.0142	2.4726	2.1037	3.9261		2.3132	2.3713	4.4509	2.9629	4.3659	2.6210	4.4682
H8	2.0554	3.1449	2.4726	1.0142	3.9261	2.1037	2.3132		4.4509	2.3713	4.3659	2.9629	4.4682	2.6210
H9	3.3473	3.8292	2.0878	4.4142	1.0968	5.7386	2.3713	4.4509		6.5015	1.7752	5.9953	1.7922	6.0442
H10	3.3473	3.8292	4.4142	2.0878	5.7386	1.0968	4.4509	2.3713	6.5015		5.9953	1.7752	6.0442	1.7922
H11	2.6731	2.6093	2.0874	4.0102	1.0942	5.0395	2.9629	4.3659	1.7752	5.9953		5.1313	1.7775	5.1634
H12	2.6731	2.6093	4.0102	2.0874	5.0395	1.0942	4.3659	2.9629	5.9953	1.7752	5.1313		5.1634	1.7775
H13	2.8639	2.9982	2.1453	4.0686	1.1012	5.2271	2.6210	4.4682	1.7922	6.0442	1.7775	5.1634		5.6980
H14	2.8639	2.9982	4.0686	2.1453	5.2271	1.1012	4.4682	2.6210	6.0442	1.7922	5.1634	1.7775	5.6980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.890	C1	N3	H7	116.629
C1	N4	C6	118.890	C1	N4	H8	116.629
O2	C1	N3	123.187	O2	C1	N4	123.187
N3	C1	N4	113.626	N3	C5	H9	108.865
N3	C5	H11	108.992	N3	C5	H13	113.258
N4	C6	H10	108.865	N4	C6	H12	108.992
N4	C6	H14	113.258	C5	N3	H7	115.555
C6	N4	H8	115.555	H9	C5	H11	108.243
H9	C5	H13	109.247	H10	C6	H12	108.243
H10	C6	H14	109.247	H11	C5	H13	108.121
H12	C6	H14	108.121

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

using model chemistry: PBEPBE/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	0.255
2	O	-0.359
3	N	-0.152
4	N	-0.152
5	C	-0.206
6	C	-0.206
7	H	0.114
8	H	0.114
9	H	0.090
10	H	0.090
11	H	0.122
12	H	0.122
13	H	0.084
14	H	0.084

	x	y	z
x	6.352	-0.563	0.000
y	-0.563	11.641	0.000
z	0.000	0.000	8.258

<r²>	194.479
(<r²>)^1/2	13.946

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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