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	hartrees
Energy at 0K	-302.223303
Energy at 298.15K	-302.233414
HF Energy	-302.223303
Nuclear repulsion energy	246.233536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3458	13.02
2	A	3141	3043	0.96
3	A	3072	2976	0.00
4	A	3025	2931	1.24
5	A	1708	1654	112.29
6	A	1586	1536	31.76
7	A	1576	1527	0.00
8	A	1506	1459	10.76
9	A	1454	1409	63.16
10	A	1185	1148	6.12
11	A	1161	1124	0.07
12	A	1160	1123	4.75
13	A	911	882	4.85
14	A	500	485	1.54
15	A	298	289	0.00
16	A	237	230	0.87
17	A	179	173	0.00
18	A	140	135	0.00
19	B	3562	3451	5.24
20	B	3140	3042	0.03
21	B	3072	2976	110.47
22	B	3023	2929	162.16
23	B	1598	1548	63.84
24	B	1577	1528	14.70
25	B	1529	1482	318.79
26	B	1466	1420	3.32
27	B	1242	1204	327.41
28	B	1169	1132	1.62
29	B	1158	1122	72.32
30	B	1028	996	4.45
31	B	756	733	28.02
32	B	697	675	10.02
33	B	518	502	305.18
34	B	371	359	40.32
35	B	170	165	1.87
36	B	119	116	14.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.081
O2	0.000	0.000	1.334
N3	0.000	1.165	-0.668
N4	0.000	-1.165	-0.668
C5	0.003	2.460	0.022
C6	-0.003	-2.460	0.022
H7	0.000	1.139	-1.683
H8	-0.000	-1.139	-1.683
H9	0.899	3.045	-0.222
H10	-0.899	-3.045	-0.222
H11	0.003	2.216	1.089
H12	-0.003	-2.216	1.089
H13	-0.891	3.048	-0.221
H14	0.891	-3.048	-0.221

	C1	O2	N3	N4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2537	1.3848	1.3848	2.4608	2.4608	2.0993	2.0993	3.1897	3.1897	2.4344	2.4344	3.1904	3.1904
O2	1.2537		2.3168	2.3168	2.7881	2.7881	3.2251	3.2251	3.5363	3.5363	2.2296	2.2296	3.5365	3.5365
N3	1.3848	2.3168		2.3295	1.4680	3.6901	1.0150	2.5170	2.1316	4.3281	2.0473	3.8100	2.1315	4.3297
N4	1.3848	2.3168	2.3295		3.6901	1.4680	2.5170	1.0150	4.3281	2.1316	3.8100	2.0473	4.3297	2.1315
C5	2.4608	2.7881	1.4680	3.6901		4.9202	2.1574	3.9823	1.0978	5.5842	1.0937	4.7961	1.0978	5.5851
C6	2.4608	2.7881	3.6901	1.4680	4.9202		3.9823	2.1574	5.5842	1.0978	4.7961	1.0937	5.5851	1.0978
H7	2.0993	3.2251	1.0150	2.5170	2.1574	3.9823		2.2772	2.5647	4.5220	2.9735	4.3514	2.5652	4.5236
H8	2.0993	3.2251	2.5170	1.0150	3.9823	2.1574	2.2772		4.5220	2.5647	4.3514	2.9735	4.5236	2.5652
H9	3.1897	3.5363	2.1316	4.3281	1.0978	5.5842	2.5647	4.5220		6.3506	1.7911	5.4967	1.7903	6.0939
H10	3.1897	3.5363	4.3281	2.1316	5.5842	1.0978	4.5220	2.5647	6.3506		5.4967	1.7911	6.0939	1.7903
H11	2.4344	2.2296	2.0473	3.8100	1.0937	4.7961	2.9735	4.3514	1.7911	5.4967		4.4320	1.7910	5.4972
H12	2.4344	2.2296	3.8100	2.0473	4.7961	1.0937	4.3514	2.9735	5.4967	1.7911	4.4320		5.4972	1.7910
H13	3.1904	3.5365	2.1315	4.3297	1.0978	5.5851	2.5652	4.5236	1.7903	6.0939	1.7910	5.4972		6.3523
H14	3.1904	3.5365	4.3297	2.1315	5.5851	1.0978	4.5236	2.5652	6.0939	1.7903	5.4972	1.7910	6.3523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C5	119.192	C1	N3	H7	121.267
C1	N4	C6	119.192	C1	N4	H8	121.267
O2	C1	N3	122.744	O2	C1	N4	122.744
N3	C1	N4	114.513	N3	C5	H9	111.548
N3	C5	H11	105.169	N3	C5	H13	111.535
N4	C6	H10	111.548	N4	C6	H12	105.169
N4	C6	H14	111.535	C5	N3	H7	119.541
C6	N4	H8	119.541	H9	C5	H11	109.626
H9	C5	H13	109.257	H10	C6	H12	109.626
H10	C6	H14	109.257	H11	C5	H13	109.623
H12	C6	H14	109.623

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

using model chemistry: TPSSh/3-21G

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	0.914
2	O	-0.542
3	N	-0.734
4	N	-0.734
5	C	-0.413
6	C	-0.413
7	H	0.305
8	H	0.305
9	H	0.201
10	H	0.201
11	H	0.253
12	H	0.253
13	H	0.201
14	H	0.201

	x	y	z
x	4.144	0.005	0.000
y	0.005	9.542	0.000
z	0.000	0.000	6.455

<r²>	194.640
(<r²>)^1/2	13.951

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

using model chemistry: TPSSh/3-21G

States and conformations

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