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	hartrees
Energy at 0K	-303.814457
Energy at 298.15K	-303.824258
HF Energy	-303.814457
Nuclear repulsion energy	247.325488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3495	7.09
2	A	3092	3049	14.35
3	A	3038	2996	9.20
4	A	2955	2914	6.28
5	A	1721	1697	218.53
6	A	1498	1477	15.58
7	A	1465	1444	0.53
8	A	1443	1423	3.71
9	A	1415	1396	10.35
10	A	1166	1150	0.21
11	A	1146	1130	1.22
12	A	1119	1103	6.28
13	A	898	886	1.04
14	A	517	510	51.63
15	A	414	408	43.62
16	A	218	215	3.46
17	A	174	171	0.13
18	A	65	64	0.12
19	B	3540	3490	5.15
20	B	3092	3048	4.32
21	B	3038	2996	63.91
22	B	2954	2913	148.55
23	B	1521	1500	255.44
24	B	1479	1458	7.05
25	B	1453	1433	87.90
26	B	1418	1398	12.33
27	B	1225	1208	253.44
28	B	1129	1113	42.10
29	B	1116	1101	2.45
30	B	1012	998	1.77
31	B	741	731	9.74
32	B	713	703	21.68
33	B	476	469	96.33
34	B	315	311	42.20
35	B	114	113	8.34
36	B	75	74	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.102
O2	0.000	0.000	1.328
N3	0.000	1.162	-0.658
N4	0.000	-1.162	-0.658
C5	-0.240	2.437	0.006
C6	0.240	-2.437	0.006
H7	-0.374	1.079	-1.592
H8	0.374	-1.079	-1.592
H9	0.043	3.248	-0.670
H10	-0.043	-3.248	-0.670
H11	0.379	2.487	0.902
H12	-0.379	-2.487	0.902
H13	-1.287	2.570	0.310
H14	1.287	-2.570	0.310

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2252	1.3888	1.3888	2.4506	2.4506	2.0436	2.0436	3.3389	3.3389	2.6400	2.6400	2.8820	2.8820
O2	1.2252		2.3005	2.3005	2.7827	2.7827	3.1353	3.1353	3.8136	3.8136	2.5516	2.5516	3.0492	3.0492
N3	1.3888	2.3005		2.3247	1.4568	3.6678	1.0099	2.4574	2.0861	4.4106	2.0814	3.9870	2.1391	4.0652
N4	1.3888	2.3005	2.3247		3.6678	1.4568	2.4574	1.0099	4.4106	2.0861	3.9870	2.0814	4.0652	2.1391
C5	2.4506	2.7827	1.4568	3.6678		4.8974	2.1010	3.9109	1.0933	5.7284	1.0906	5.0069	1.0989	5.2436
C6	2.4506	2.7827	3.6678	1.4568	4.8974		3.9109	2.1010	5.7284	1.0933	5.0069	1.0906	5.2436	1.0989
H7	2.0436	3.1353	1.0099	2.4574	2.1010	3.9109		2.2848	2.3929	4.4368	2.9616	4.3523	2.5837	4.4383
H8	2.0436	3.1353	2.4574	1.0099	3.9109	2.1010	2.2848		4.4368	2.3929	4.3523	2.9616	4.4383	2.5837
H9	3.3389	3.8136	2.0861	4.4106	1.0933	5.7284	2.3929	4.4368		6.4965	1.7792	5.9618	1.7864	6.0300
H10	3.3389	3.8136	4.4106	2.0861	5.7284	1.0933	4.4368	2.3929	6.4965		5.9618	1.7792	6.0300	1.7864
H11	2.6400	2.5516	2.0814	3.9870	1.0906	5.0069	2.9616	4.3523	1.7792	5.9618		5.0317	1.7705	5.1721
H12	2.6400	2.5516	3.9870	2.0814	5.0069	1.0906	4.3523	2.9616	5.9618	1.7792	5.0317		5.1721	1.7705
H13	2.8820	3.0492	2.1391	4.0652	1.0989	5.2436	2.5837	4.4383	1.7864	6.0300	1.7705	5.1721		5.7490
H14	2.8820	3.0492	4.0652	2.1391	5.2436	1.0989	4.4383	2.5837	6.0300	1.7864	5.1721	1.7705	5.7490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.126	C1	N3	H7	116.509
C1	N4	C6	119.126	C1	N4	H8	116.509
O2	C1	N3	123.218	O2	C1	N4	123.218
N3	C1	N4	113.564	N3	C5	H9	108.790
N3	C5	H11	108.894	N3	C5	H13	113.235
N4	C6	H10	108.790	N4	C6	H12	108.894
N4	C6	H14	113.235	C5	N3	H7	115.391
C6	N4	H8	115.391	H9	C5	H11	108.339
H9	C5	H13	109.283	H10	C6	H12	108.339
H10	C6	H14	109.283	H11	C5	H13	108.191
H12	C6	H14	108.191

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

using model chemistry: B97D3/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	0.256
2	O	-0.374
3	N	-0.153
4	N	-0.153
5	C	-0.167
6	C	-0.167
7	H	0.116
8	H	0.116
9	H	0.078
10	H	0.078
11	H	0.111
12	H	0.111
13	H	0.074
14	H	0.074

	x	y	z
x	6.318	-0.564	0.000
y	-0.564	11.202	0.000
z	0.000	0.000	8.252

<r²>	193.734
(<r²>)^1/2	13.919

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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