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	hartrees
Energy at 0K	-303.739989
Energy at 298.15K	-303.750095
HF Energy	-303.739989
Nuclear repulsion energy	249.106544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3477	15.78
2	A	3211	3066	4.81
3	A	3145	3002	8.40
4	A	3063	2925	2.09
5	A	1842	1759	237.96
6	A	1557	1487	21.83
7	A	1525	1456	0.05
8	A	1506	1438	4.70
9	A	1465	1399	9.78
10	A	1225	1169	1.03
11	A	1199	1145	2.47
12	A	1157	1105	6.49
13	A	944	902	2.35
14	A	544	519	56.35
15	A	432	413	50.45
16	A	243	232	2.36
17	A	188	179	0.01
18	A	91	87	0.51
19	B	3638	3474	9.86
20	B	3211	3066	2.50
21	B	3145	3003	60.30
22	B	3062	2924	130.03
23	B	1604	1532	372.44
24	B	1535	1466	17.56
25	B	1519	1450	95.96
26	B	1469	1403	6.54
27	B	1282	1224	214.32
28	B	1169	1116	12.36
29	B	1153	1101	24.86
30	B	1084	1035	0.81
31	B	768	734	22.03
32	B	739	705	29.76
33	B	515	491	132.76
34	B	348	332	48.10
35	B	124	118	9.73
36	B	93	89	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.097
O2	0.000	0.000	1.317
N3	0.000	1.154	-0.657
N4	0.000	-1.154	-0.657
C5	-0.224	2.416	0.009
C6	0.224	-2.416	0.009
H7	-0.372	1.074	-1.591
H8	0.372	-1.074	-1.591
H9	0.192	3.226	-0.591
H10	-0.192	-3.226	-0.591
H11	0.288	2.383	0.969
H12	-0.288	-2.383	0.969
H13	-1.285	2.619	0.198
H14	1.285	-2.619	0.198

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2194	1.3788	1.3788	2.4277	2.4277	2.0352	2.0352	3.3044	3.3044	2.5539	2.5539	2.9187	2.9187
O2	1.2194		2.2863	2.2863	2.7559	2.7559	3.1218	3.1218	3.7531	3.7531	2.4254	2.4254	3.1242	3.1242
N3	1.3788	2.2863		2.3085	1.4442	3.6386	1.0086	2.4445	2.0818	4.3851	2.0585	3.9039	2.1274	4.0763
N4	1.3788	2.2863	2.3085		3.6386	1.4442	2.4445	1.0086	4.3851	2.0818	3.9039	2.0585	4.0763	2.1274
C5	2.4277	2.7559	1.4442	3.6386		4.8523	2.0937	3.8852	1.0914	5.6739	1.0883	4.8943	1.0963	5.2591
C6	2.4277	2.7559	3.6386	1.4442	4.8523		3.8852	2.0937	5.6739	1.0914	4.8943	1.0883	5.2591	1.0963
H7	2.0352	3.1218	1.0086	2.4445	2.0937	3.8852		2.2732	2.4392	4.4184	2.9503	4.3027	2.5334	4.4250
H8	2.0352	3.1218	2.4445	1.0086	3.8852	2.0937	2.2732		4.4184	2.4392	4.3027	2.9503	4.4250	2.5334
H9	3.3044	3.7531	2.0818	4.3851	1.0914	5.6739	2.4392	4.4184		6.4637	1.7764	5.8421	1.7815	5.9982
H10	3.3044	3.7531	4.3851	2.0818	5.6739	1.0914	4.4184	2.4392	6.4637		5.8421	1.7764	5.9982	1.7815
H11	2.5539	2.4254	2.0585	3.9039	1.0883	4.8943	2.9503	4.3027	1.7764	5.8421		4.8008	1.7675	5.1583
H12	2.5539	2.4254	3.9039	2.0585	4.8943	1.0883	4.3027	2.9503	5.8421	1.7764	4.8008		5.1583	1.7675
H13	2.9187	3.1242	2.1274	4.0763	1.0963	5.2591	2.5334	4.4250	1.7815	5.9982	1.7675	5.1583		5.8339
H14	2.9187	3.1242	4.0763	2.1274	5.2591	1.0963	4.4250	2.5334	5.9982	1.7815	5.1583	1.7675	5.8339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	118.610	C1	N3	H7	116.099
C1	N4	C6	118.610	C1	N4	H8	116.099
O2	C1	N3	123.162	O2	C1	N4	123.162
N3	C1	N4	113.675	N3	C5	H9	109.594
N3	C5	H11	107.926	N3	C5	H13	113.016
N4	C6	H10	109.594	N4	C6	H12	107.926
N4	C6	H14	113.016	C5	N3	H7	116.076
C6	N4	H8	116.076	H9	C5	H11	109.176
H9	C5	H13	109.038	H10	C6	H12	109.176
H10	C6	H14	109.038	H11	C5	H13	108.015
H12	C6	H14	108.015

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

using model chemistry: B1B95/6-31G**

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	0.767
2	O	-0.536
3	N	-0.649
4	N	-0.649
5	C	-0.345
6	C	-0.345
7	H	0.332
8	H	0.332
9	H	0.166
10	H	0.166
11	H	0.214
12	H	0.214
13	H	0.167
14	H	0.167

	x	y	z
x	4.954	-0.430	0.000
y	-0.430	9.278	0.000
z	0.000	0.000	6.963

<r²>	190.504
(<r²>)^1/2	13.802

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

using model chemistry: B1B95/6-31G**

States and conformations

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