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	hartrees
Energy at 0K	-264.281418
Energy at 298.15K	-264.289357
Nuclear repulsion energy	181.784674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3611	3574	24.37
2	A	3578	3541	31.61
3	A	3489	3453	9.88
4	A	3069	3037	11.92
5	A	2984	2953	34.40
6	A	2935	2904	49.77
7	A	1768	1750	354.62
8	A	1569	1553	111.72
9	A	1472	1457	36.38
10	A	1442	1427	48.92
11	A	1433	1418	26.38
12	A	1390	1376	17.36
13	A	1358	1344	100.94
14	A	1172	1160	4.08
15	A	1118	1106	8.88
16	A	1108	1096	17.13
17	A	1042	1031	28.82
18	A	868	859	4.36
19	A	746	739	39.67
20	A	579	573	35.93
21	A	556	550	137.93
22	A	518	512	13.02
23	A	468	463	31.59
24	A	375	371	84.08
25	A	264	262	3.82
26	A	139	137	4.86
27	A	92	91	3.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.878	0.042	0.078
H2	-2.106	0.752	-0.740
H3	-2.702	-0.685	0.104
H4	-1.880	0.604	1.031
H5	-0.620	-1.670	-0.028
N6	-0.632	-0.663	-0.153
C7	0.631	-0.112	-0.019
H8	-0.080	1.798	-0.432
H9	1.583	1.652	-0.094
N10	0.648	1.283	0.058
O11	1.647	-0.797	0.058

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1070	1.0995	1.1061	2.1273	1.4509	2.5157	2.5644	3.8206	2.8145	3.6231
H2	1.1070		1.7704	1.7917	2.9295	2.1268	2.9594	2.3010	3.8516	2.9162	4.1374
H3	1.0995	1.7704		1.7877	2.3069	2.0864	3.3843	3.6510	4.8846	3.8859	4.3502
H4	1.1061	1.7917	1.7877		2.8070	2.1369	2.8145	2.6093	3.7890	2.7930	3.9175
H5	2.1273	2.9295	2.3069	2.8070		1.0141	1.9983	3.5325	3.9860	3.2149	2.4304
N6	1.4509	2.1268	2.0864	2.1369	1.0141		1.3845	2.5377	3.2042	2.3391	2.2918
C7	2.5157	2.9594	3.3843	2.8145	1.9983	1.3845		2.0787	2.0050	1.3970	1.2274
H8	2.5644	2.3010	3.6510	2.6093	3.5325	2.5377	2.0787		1.7028	1.0170	3.1544
H9	3.8206	3.8516	4.8846	3.7890	3.9860	3.2042	2.0050	1.7028		1.0161	2.4537
N10	2.8145	2.9162	3.8859	2.7930	3.2149	2.3391	1.3970	1.0170	1.0161		2.3070
O11	3.6231	4.1374	4.3502	3.9175	2.4304	2.2918	1.2274	3.1544	2.4537	2.3070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	118.231	C1	N6	C7	125.046
H2	C1	H3	106.712	H2	C1	H4	108.109
H2	C1	N6	111.799	H3	C1	H4	108.298
H3	C1	N6	109.005	H4	C1	N6	112.689
H5	N6	C7	111.914	N6	C7	N10	114.483
N6	C7	O11	122.560	C7	N10	H8	118.025
C7	N10	H9	111.404	H8	N10	H9	113.758
N10	C7	O11	122.934

All results from a given calculation for C₂H₆N₂O (Urea, methyl-)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.368
2	H	0.133
3	H	0.147
4	H	0.147
5	H	0.253
6	N	-0.306
7	C	0.400
8	H	0.248
9	H	0.261
10	N	-0.546
11	O	-0.369

	x	y	z	Total
	-3.193	1.727	-0.628	3.683
CHELPG
AIM
ESP

	x	y	z
x	7.690	-0.033	0.111
y	-0.033	6.522	-0.100
z	0.111	-0.100	4.045

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H6N2O (Urea, methyl-)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₆N₂O (Urea, methyl-)