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	hartrees
Energy at 0K	-303.634744
Energy at 298.15K	-303.644417
HF Energy	-303.634744
Nuclear repulsion energy	246.979874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3522	3483	12.45
2	A	3074	3039	4.54
3	A	3020	2986	5.69
4	A	2941	2908	3.20
5	A	1700	1681	241.28
6	A	1478	1462	20.95
7	A	1442	1426	0.17
8	A	1425	1409	2.70
9	A	1385	1369	14.26
10	A	1161	1148	0.61
11	A	1141	1128	2.95
12	A	1103	1090	5.96
13	A	892	882	3.21
14	A	501	496	24.08
15	A	373	369	44.24
16	A	219	216	3.97
17	A	164	162	0.04
18	A	61	60	0.17
19	B	3517	3478	5.64
20	B	3073	3039	1.22
21	B	3020	2986	50.60
22	B	2939	2906	141.50
23	B	1512	1495	301.16
24	B	1454	1437	8.77
25	B	1432	1416	84.86
26	B	1388	1373	6.18
27	B	1216	1202	226.12
28	B	1112	1099	23.90
29	B	1098	1086	8.19
30	B	1023	1012	0.97
31	B	735	726	3.61
32	B	695	687	19.93
33	B	463	458	110.77
34	B	315	312	43.01
35	B	116	114	11.39
36	B	64	64	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.102
O2	0.000	0.000	1.333
N3	0.000	1.164	-0.654
N4	0.000	-1.164	-0.654
C5	-0.221	2.443	0.001
C6	0.221	-2.443	0.001
H7	-0.322	1.087	-1.613
H8	0.322	-1.087	-1.613
H9	0.197	3.248	-0.617
H10	-0.197	-3.248	-0.617
H11	0.295	2.429	0.967
H12	-0.295	-2.429	0.967
H13	-1.287	2.651	0.190
H14	1.287	-2.651	0.190

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2312	1.3877	1.3877	2.4550	2.4550	2.0554	2.0554	3.3321	3.3321	2.5951	2.5951	2.9483	2.9483
O2	1.2312		2.3026	2.3026	2.7911	2.7911	3.1563	3.1563	3.7933	3.7933	2.4737	2.4737	3.1609	3.1609
N3	1.3877	2.3026		2.3281	1.4538	3.6727	1.0146	2.4679	2.0932	4.4162	2.0770	3.9525	2.1401	4.1137
N4	1.3877	2.3026	2.3281		3.6727	1.4538	2.4679	1.0146	4.4162	2.0932	3.9525	2.0770	4.1137	2.1401
C5	2.4550	2.7911	1.4538	3.6727		4.9059	2.1105	3.9192	1.0975	5.7242	1.0952	4.9671	1.1030	5.3158
C6	2.4550	2.7911	3.6727	1.4538	4.9059		3.9192	2.1105	5.7242	1.0975	4.9671	1.0952	5.3158	1.1030
H7	2.0554	3.1563	1.0146	2.4679	2.1105	3.9192		2.2674	2.4351	4.4492	2.9728	4.3607	2.5742	4.4511
H8	2.0554	3.1563	2.4679	1.0146	3.9192	2.1105	2.2674		4.4492	2.4351	4.3607	2.9728	4.4511	2.5742
H9	3.3321	3.7933	2.0932	4.4162	1.0975	5.7242	2.4351	4.4492		6.5072	1.7862	5.9138	1.7921	6.0525
H10	3.3321	3.7933	4.4162	2.0932	5.7242	1.0975	4.4492	2.4351	6.5072		5.9138	1.7862	6.0525	1.7921
H11	2.5951	2.4737	2.0770	3.9525	1.0952	4.9671	2.9728	4.3607	1.7862	5.9138		4.8931	1.7773	5.2335
H12	2.5951	2.4737	3.9525	2.0770	4.9671	1.0952	4.3607	2.9728	5.9138	1.7862	4.8931		5.2335	1.7773
H13	2.9483	3.1609	2.1401	4.1137	1.1030	5.3158	2.5742	4.4511	1.7921	6.0525	1.7773	5.2335		5.8939
H14	2.9483	3.1609	4.1137	2.1401	5.3158	1.1030	4.4511	2.5742	6.0525	1.7921	5.2335	1.7773	5.8939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.517	C1	N3	H7	116.795
C1	N4	C6	119.517	C1	N4	H8	116.795
O2	C1	N3	122.984	O2	C1	N4	122.984
N3	C1	N4	114.032	N3	C5	H9	109.469
N3	C5	H11	108.318	N3	C5	H13	112.933
N4	C6	H10	109.469	N4	C6	H12	108.318
N4	C6	H14	112.933	C5	N3	H7	116.389
C6	N4	H8	116.389	H9	C5	H11	109.095
H9	C5	H13	109.053	H10	C6	H12	109.095
H10	C6	H14	109.053	H11	C5	H13	107.897
H12	C6	H14	107.897

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

using model chemistry: PBEPBEultrafine/aug-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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Number	Element	Mulliken
1	C	0.347
2	O	-0.637
3	N	0.011
4	N	0.011
5	C	-0.648
6	C	-0.648
7	H	0.015
8	H	0.015
9	H	0.243
10	H	0.243
11	H	0.318
12	H	0.318
13	H	0.206
14	H	0.206

	x	y	z
x	7.254	-0.557	0.000
y	-0.557	12.418	0.000
z	0.000	0.000	9.248

<r²>	194.780
(<r²>)^1/2	13.956

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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