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	hartrees
Energy at 0K	-264.366340
Energy at 298.15K	-264.374242
Nuclear repulsion energy	181.925201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3604	3579	28.40
2	A	3566	3541	34.26
3	A	3485	3461	9.99
4	A	3056	3035	12.96
5	A	2971	2951	36.73
6	A	2929	2909	52.43
7	A	1734	1722	414.62
8	A	1567	1556	120.13
9	A	1471	1461	40.35
10	A	1439	1429	44.71
11	A	1433	1423	29.10
12	A	1394	1384	12.76
13	A	1357	1348	119.36
14	A	1166	1158	3.41
15	A	1113	1105	8.11
16	A	1103	1095	20.64
17	A	1038	1031	30.57
18	A	865	859	4.60
19	A	740	735	29.13
20	A	572	568	24.79
21	A	537	533	96.24
22	A	507	503	53.23
23	A	460	457	22.52
24	A	367	364	102.99
25	A	264	262	4.25
26	A	137	136	3.16
27	A	88	87	4.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.882	0.044	0.063
H2	-2.084	0.746	-0.763
H3	-2.703	-0.682	0.070
H4	-1.913	0.607	1.011
H5	-0.622	-1.671	-0.025
N6	-0.630	-0.664	-0.124
C7	0.629	-0.111	-0.015
H8	-0.095	1.807	-0.379
H9	1.584	1.657	-0.099
N10	0.655	1.280	0.056
O11	1.647	-0.797	0.046

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1034	1.0962	1.1027	2.1306	1.4502	2.5177	2.5494	3.8262	2.8224	3.6281
H2	1.1034		1.7660	1.7885	2.9206	2.1238	2.9424	2.2872	3.8371	2.9088	4.1181
H3	1.0962	1.7660		1.7807	2.3067	2.0821	3.3825	3.6336	4.8865	3.8896	4.3519
H4	1.1027	1.7885	1.7807		2.8158	2.1321	2.8338	2.5845	3.8159	2.8213	3.9462
H5	2.1306	2.9206	2.3067	2.8158		1.0127	2.0005	3.5361	3.9935	3.2167	2.4326
N6	1.4502	2.1238	2.0821	2.1321	1.0127		1.3802	2.5410	3.2075	2.3371	2.2877
C7	2.5177	2.9424	3.3825	2.8338	2.0005	1.3802		2.0819	2.0104	1.3923	1.2290
H8	2.5494	2.2872	3.6336	2.5845	3.5361	2.5410	2.0819		1.7081	1.0150	3.1615
H9	3.8262	3.8371	4.8865	3.8159	3.9935	3.2075	2.0104	1.7081		1.0141	2.4590
N10	2.8224	2.9088	3.8896	2.8213	3.2167	2.3371	1.3923	1.0150	1.0141		2.3013
O11	3.6281	4.1181	4.3519	3.9462	2.4326	2.2877	1.2290	3.1615	2.4590	2.3013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	118.710	C1	N6	C7	125.608
H2	C1	H3	106.815	H2	C1	H4	108.335
H2	C1	N6	111.829	H3	C1	H4	108.165
H3	C1	N6	108.912	H4	C1	N6	112.564
H5	N6	C7	112.541	N6	C7	N10	114.907
N6	C7	O11	122.409	C7	N10	H8	118.887
C7	N10	H9	112.369	H8	N10	H9	114.662
N10	C7	O11	122.661

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

using model chemistry: PBEPBE/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	-0.197
2	H	0.078
3	H	0.101
4	H	0.094
5	H	0.139
6	N	-0.122
7	C	0.181
8	H	0.134
9	H	0.152
10	N	-0.227
11	O	-0.334

	x	y	z	Total
	-3.476	1.888	-0.607	4.002
CHELPG
AIM
ESP

	x	y	z
x	8.359	-0.095	0.060
y	-0.095	7.107	-0.067
z	0.060	-0.067	4.659

<r²>	119.930
(<r²>)^1/2	10.951

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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