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	hartrees
Energy at 0K	-303.784989
Energy at 298.15K	-303.794882
HF Energy	-303.784989
Nuclear repulsion energy	246.980084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3541	3490	5.90
2	A	3098	3054	13.05
3	A	3034	2990	9.60
4	A	2949	2907	4.12
5	A	1734	1710	223.01
6	A	1503	1481	19.57
7	A	1468	1447	0.52
8	A	1448	1427	4.29
9	A	1413	1393	12.90
10	A	1164	1148	0.37
11	A	1150	1133	1.44
12	A	1118	1102	7.18
13	A	901	888	1.07
14	A	523	516	58.30
15	A	421	415	44.50
16	A	222	218	2.69
17	A	176	173	0.12
18	A	82	81	0.45
19	B	3536	3486	5.88
20	B	3098	3054	3.43
21	B	3034	2990	80.24
22	B	2947	2905	172.29
23	B	1529	1507	242.83
24	B	1481	1460	14.68
25	B	1457	1436	105.16
26	B	1418	1397	6.72
27	B	1219	1202	271.23
28	B	1129	1113	30.43
29	B	1116	1100	12.60
30	B	1016	1002	1.38
31	B	737	726	10.73
32	B	715	705	25.18
33	B	491	484	109.82
34	B	323	319	46.43
35	B	116	114	8.57
36	B	89	87	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.106
O2	0.000	0.000	1.332
N3	0.000	1.163	-0.659
N4	0.000	-1.163	-0.659
C5	-0.246	2.440	0.003
C6	0.246	-2.440	0.003
H7	-0.381	1.075	-1.593
H8	0.381	-1.075	-1.593
H9	0.143	3.253	-0.621
H10	-0.143	-3.253	-0.621
H11	0.283	2.435	0.959
H12	-0.283	-2.435	0.959
H13	-1.313	2.619	0.206
H14	1.313	-2.619	0.206

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2255	1.3925	1.3925	2.4547	2.4547	2.0464	2.0464	3.3362	3.3362	2.5955	2.5955	2.9317	2.9317
O2	1.2255		2.3057	2.3057	2.7895	2.7895	3.1390	3.1390	3.7967	3.7967	2.4798	2.4798	3.1389	3.1389
N3	1.3925	2.3057		2.3267	1.4590	3.6720	1.0122	2.4554	2.0946	4.4185	2.0770	3.9555	2.1429	4.0963
N4	1.3925	2.3057	2.3267		3.6720	1.4590	2.4554	1.0122	4.4185	2.0946	3.9555	2.0770	4.0963	2.1429
C5	2.4547	2.7895	1.4590	3.6720		4.9051	2.1038	3.9112	1.0958	5.7279	1.0921	4.9684	1.1015	5.2980
C6	2.4547	2.7895	3.6720	1.4590	4.9051		3.9112	2.1038	5.7279	1.0958	4.9684	1.0921	5.2980	1.1015
H7	2.0464	3.1390	1.0122	2.4554	2.1038	3.9112		2.2817	2.4410	4.4422	2.9661	4.3408	2.5469	4.4445
H8	2.0464	3.1390	2.4554	1.0122	3.9112	2.1038	2.2817		4.4422	2.4410	4.3408	2.9661	4.4445	2.5469
H9	3.3362	3.7967	2.0946	4.4185	1.0958	5.7279	2.4410	4.4422		6.5117	1.7843	5.9186	1.7907	6.0442
H10	3.3362	3.7967	4.4185	2.0946	5.7279	1.0958	4.4422	2.4410	6.5117		5.9186	1.7843	6.0442	1.7907
H11	2.5955	2.4798	2.0770	3.9555	1.0921	4.9684	2.9661	4.3408	1.7843	5.9186		4.9032	1.7744	5.2130
H12	2.5955	2.4798	3.9555	2.0770	4.9684	1.0921	4.3408	2.9661	5.9186	1.7843	4.9032		5.2130	1.7744
H13	2.9317	3.1389	2.1429	4.0963	1.1015	5.2980	2.5469	4.4445	1.7907	6.0442	1.7744	5.2130		5.8600
H14	2.9317	3.1389	4.0963	2.1429	5.2980	1.1015	4.4445	2.5469	6.0442	1.7907	5.2130	1.7744	5.8600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.982	C1	N3	H7	116.548
C1	N4	C6	118.982	C1	N4	H8	116.548
O2	C1	N3	123.258	O2	C1	N4	123.258
N3	C1	N4	113.483	N3	C5	H9	108.820
N3	C5	H11	108.802	N3	C5	H13	113.276
N4	C6	H10	108.820	N4	C6	H12	108.802
N4	C6	H14	113.276	C5	N3	H7	115.388
C6	N4	H8	115.388	H9	C5	H11	108.348
H9	C5	H13	109.294	H10	C6	H12	108.348
H10	C6	H14	109.294	H11	C5	H13	108.189
H12	C6	H14	108.189

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

using model chemistry: B97D3/6-311G**

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	0.500
2	O	-0.401
3	N	-0.427
4	N	-0.427
5	C	-0.185
6	C	-0.185
7	H	0.205
8	H	0.205
9	H	0.107
10	H	0.107
11	H	0.141
12	H	0.141
13	H	0.109
14	H	0.109

	x	y	z
x	5.705	-0.549	0.000
y	-0.549	10.504	0.000
z	0.000	0.000	7.709

<r²>	194.089
(<r²>)^1/2	13.932

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

using model chemistry: B97D3/6-311G**

States and conformations

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