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	hartrees
Energy at 0K	-303.839105
Energy at 298.15K	-303.849123
HF Energy	-303.839105
Nuclear repulsion energy	248.498499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3493	9.27
2	A	3167	3049	8.40
3	A	3100	2984	9.35
4	A	3020	2908	2.41
5	A	1800	1733	256.31
6	A	1550	1492	29.14
7	A	1510	1454	0.15
8	A	1497	1441	1.83
9	A	1451	1397	14.96
10	A	1209	1164	0.26
11	A	1190	1145	3.29
12	A	1150	1107	7.11
13	A	933	898	2.47
14	A	532	512	50.85
15	A	420	404	56.03
16	A	229	221	2.60
17	A	183	176	0.02
18	A	85	82	0.51
19	B	3623	3488	7.66
20	B	3167	3049	3.03
21	B	3100	2984	72.58
22	B	3019	2906	152.16
23	B	1589	1530	348.94
24	B	1521	1464	15.69
25	B	1501	1445	88.39
26	B	1457	1402	6.34
27	B	1266	1218	242.98
28	B	1161	1118	14.95
29	B	1147	1104	19.74
30	B	1064	1024	0.80
31	B	772	743	17.77
32	B	733	706	25.18
33	B	508	489	139.19
34	B	332	320	47.00
35	B	124	119	9.87
36	B	91	87	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.104
O2	0.000	0.000	1.321
N3	0.000	1.156	-0.653
N4	0.000	-1.156	-0.653
C5	-0.209	2.430	0.003
C6	0.209	-2.430	0.003
H7	-0.358	1.078	-1.592
H8	0.358	-1.078	-1.592
H9	0.230	3.229	-0.598
H10	-0.230	-3.229	-0.598
H11	0.289	2.401	0.970
H12	-0.289	-2.401	0.970
H13	-1.269	2.653	0.176
H14	1.269	-2.653	0.176

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2173	1.3818	1.3818	2.4407	2.4407	2.0416	2.0416	3.3125	3.3125	2.5690	2.5690	2.9418	2.9418
O2	1.2173		2.2878	2.2878	2.7721	2.7721	3.1273	3.1273	3.7636	3.7636	2.4438	2.4438	3.1560	3.1560
N3	1.3818	2.2878		2.3123	1.4477	3.6513	1.0083	2.4502	2.0863	4.3915	2.0661	3.9209	2.1304	4.0996
N4	1.3818	2.2878	2.3123		3.6513	1.4477	2.4502	1.0083	4.3915	2.0863	3.9209	2.0661	4.0996	2.1304
C5	2.4407	2.7721	1.4477	3.6513		4.8772	2.0961	3.8952	1.0924	5.6906	1.0885	4.9273	1.0973	5.2959
C6	2.4407	2.7721	3.6513	1.4477	4.8772		3.8952	2.0961	5.6906	1.0924	4.9273	1.0885	5.2959	1.0973
H7	2.0416	3.1273	1.0083	2.4502	2.0961	3.8952		2.2723	2.4410	4.4224	2.9557	4.3220	2.5372	4.4381
H8	2.0416	3.1273	2.4502	1.0083	3.8952	2.0961	2.2723		4.4224	2.4410	4.3220	2.9557	4.4381	2.5372
H9	3.3125	3.7636	2.0863	4.3915	1.0924	5.6906	2.4410	4.4224		6.4744	1.7749	5.8677	1.7830	6.0230
H10	3.3125	3.7636	4.3915	2.0863	5.6906	1.0924	4.4224	2.4410	6.4744		5.8677	1.7749	6.0230	1.7830
H11	2.5690	2.4438	2.0661	3.9209	1.0885	4.9273	2.9557	4.3220	1.7749	5.8677		4.8370	1.7673	5.2090
H12	2.5690	2.4438	3.9209	2.0661	4.9273	1.0885	4.3220	2.9557	5.8677	1.7749	4.8370		5.2090	1.7673
H13	2.9418	3.1560	2.1304	4.0996	1.0973	5.2959	2.5372	4.4381	1.7830	6.0230	1.7673	5.2090		5.8817
H14	2.9418	3.1560	4.0996	2.1304	5.2959	1.0973	4.4381	2.5372	6.0230	1.7830	5.2090	1.7673	5.8817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.197	C1	N3	H7	116.473
C1	N4	C6	119.197	C1	N4	H8	116.473
O2	C1	N3	123.210	O2	C1	N4	123.210
N3	C1	N4	113.581	N3	C5	H9	109.651
N3	C5	H11	108.277	N3	C5	H13	112.945
N4	C6	H10	109.651	N4	C6	H12	108.277
N4	C6	H14	112.945	C5	N3	H7	116.032
C6	N4	H8	116.032	H9	C5	H11	108.946
H9	C5	H13	109.027	H10	C6	H12	108.946
H10	C6	H14	109.027	H11	C5	H13	107.911
H12	C6	H14	107.911

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

using model chemistry: B3PW91/6-311G*

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	0.650
2	O	-0.421
3	N	-0.618
4	N	-0.618
5	C	-0.521
6	C	-0.521
7	H	0.329
8	H	0.329
9	H	0.218
10	H	0.218
11	H	0.258
12	H	0.258
13	H	0.219
14	H	0.219

	x	y	z
x	5.421	-0.433	0.000
y	-0.433	9.722	0.000
z	0.000	0.000	7.302

<r²>	192.120
(<r²>)^1/2	13.861

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

using model chemistry: B3PW91/6-311G*

States and conformations

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