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	hartrees
Energy at 0K	-302.110589
Energy at 298.15K	-302.121076
HF Energy	-302.110589
Nuclear repulsion energy	250.348645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3871	3501	21.56
2	A	3312	2995	25.22
3	A	3254	2943	24.97
4	A	3187	2882	7.29
5	A	1943	1758	363.28
6	A	1679	1519	36.26
7	A	1637	1481	0.84
8	A	1628	1472	1.14
9	A	1592	1439	3.76
10	A	1315	1189	0.07
11	A	1271	1149	1.10
12	A	1248	1129	8.69
13	A	1003	907	1.34
14	A	571	516	84.29
15	A	457	413	63.80
16	A	241	218	4.49
17	A	211	191	0.03
18	A	125	113	0.28
19	B	3867	3497	9.53
20	B	3312	2995	16.44
21	B	3254	2943	91.46
22	B	3185	2881	138.08
23	B	1728	1563	460.12
24	B	1647	1489	3.04
25	B	1627	1471	47.58
26	B	1596	1444	7.16
27	B	1378	1247	287.42
28	B	1269	1147	24.99
29	B	1252	1132	12.15
30	B	1111	1004	4.29
31	B	869	786	57.17
32	B	796	720	22.78
33	B	538	487	127.93
34	B	346	313	45.73
35	B	139	126	0.80
36	B	130	117	9.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.100
O2	0.000	0.000	1.295
N3	0.000	1.149	-0.649
N4	0.000	-1.149	-0.649
C5	-0.218	2.419	0.013
C6	0.218	-2.419	0.013
H7	-0.384	1.068	-1.561
H8	0.384	-1.068	-1.561
H9	-0.008	3.216	-0.688
H10	0.008	-3.216	-0.688
H11	0.456	2.507	0.850
H12	-0.456	-2.507	0.850
H13	-1.234	2.530	0.382
H14	1.234	-2.530	0.382

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1952	1.3716	1.3716	2.4301	2.4301	2.0118	2.0118	3.3109	3.3109	2.6564	2.6564	2.8286	2.8286
O2	1.1952		2.2584	2.2584	2.7461	2.7461	3.0735	3.0735	3.7781	3.7781	2.5870	2.5870	2.9589	2.9589
N3	1.3716	2.2584		2.2978	1.4489	3.6352	0.9928	2.4277	2.0672	4.3648	2.0738	3.9777	2.1195	4.0147
N4	1.3716	2.2584	2.2978		3.6352	1.4489	2.4277	0.9928	4.3648	2.0672	3.9777	2.0738	4.0147	2.1195
C5	2.4301	2.7461	1.4489	3.6352		4.8572	2.0811	3.8729	1.0823	5.6825	1.0784	5.0021	1.0859	5.1703
C6	2.4301	2.7461	3.6352	1.4489	4.8572		3.8729	2.0811	5.6825	1.0823	5.0021	1.0784	5.1703	1.0859
H7	2.0118	3.0735	0.9928	2.4277	2.0811	3.8729		2.2698	2.3486	4.3893	2.9310	4.3128	2.5759	4.3974
H8	2.0118	3.0735	2.4277	0.9928	3.8729	2.0811	2.2698		4.3893	2.3486	4.3128	2.9310	4.3974	2.5759
H9	3.3109	3.7781	2.0672	4.3648	1.0823	5.6825	2.3486	4.3893		6.4315	1.7560	5.9429	1.7656	5.9748
H10	3.3109	3.7781	4.3648	2.0672	5.6825	1.0823	4.3893	2.3486	6.4315		5.9429	1.7560	5.9748	1.7656
H11	2.6564	2.5870	2.0738	3.9777	1.0784	5.0021	2.9310	4.3128	1.7560	5.9429		5.0967	1.7537	5.1180
H12	2.6564	2.5870	3.9777	2.0738	5.0021	1.0784	4.3128	2.9310	5.9429	1.7560	5.0967		5.1180	1.7537
H13	2.8286	2.9589	2.1195	4.0147	1.0859	5.1703	2.5759	4.3974	1.7656	5.9748	1.7537	5.1180		5.6291
H14	2.8286	2.9589	4.0147	2.1195	5.1703	1.0859	4.3974	2.5759	5.9748	1.7656	5.1180	1.7537	5.6291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.972	C1	N3	H7	115.686
C1	N4	C6	118.972	C1	N4	H8	115.686
O2	C1	N3	123.107	O2	C1	N4	123.107
N3	C1	N4	113.786	N3	C5	H9	108.647
N3	C5	H11	109.408	N3	C5	H13	112.697
N4	C6	H10	108.647	N4	C6	H12	109.408
N4	C6	H14	112.697	C5	N3	H7	115.670
C6	N4	H8	115.670	H9	C5	H11	108.720
H9	C5	H13	109.046	H10	C6	H12	108.720
H10	C6	H14	109.046	H11	C5	H13	108.251
H12	C6	H14	108.251

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

using model chemistry: HF/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	0.833
2	O	-0.526
3	N	-0.715
4	N	-0.715
5	C	-0.443
6	C	-0.443
7	H	0.347
8	H	0.347
9	H	0.204
10	H	0.204
11	H	0.243
12	H	0.243
13	H	0.210
14	H	0.210

	x	y	z
x	5.114	-0.315	0.000
y	-0.315	8.138	0.000
z	0.000	0.000	6.800

<r²>	190.241
(<r²>)^1/2	13.793

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

using model chemistry: HF/6-311G*

States and conformations

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