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	hartrees
Energy at 0K	-261.548099
Energy at 298.15K	-261.556633
Nuclear repulsion energy	183.526779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3936	3565	54.19
2	A	3842	3479	51.51
3	A	3810	3451	49.94
4	A	3286	2976	20.33
5	A	3221	2917	55.31
6	A	3180	2880	35.61
7	A	1897	1718	514.93
8	A	1810	1639	118.26
9	A	1704	1543	25.34
10	A	1676	1518	6.69
11	A	1638	1483	45.65
12	A	1600	1449	6.37
13	A	1518	1375	328.16
14	A	1303	1180	3.24
15	A	1266	1146	0.21
16	A	1215	1100	42.91
17	A	1167	1057	37.96
18	A	941	852	6.72
19	A	906	820	257.38
20	A	616	558	9.87
21	A	615	557	243.23
22	A	586	530	4.02
23	A	583	528	15.45
24	A	451	408	185.60
25	A	315	285	3.77
26	A	183	166	1.46
27	A	117	106	2.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.882	0.042	0.000
H2	1.996	0.662	0.884
H3	2.683	-0.683	-0.001
H4	1.996	0.664	-0.882
H5	0.616	-1.667	-0.000
N6	0.615	-0.671	-0.000
C7	-0.628	-0.106	0.000
H8	0.161	1.831	-0.000
H9	-1.544	1.693	0.000
N10	-0.649	1.257	-0.000
O11	-1.649	-0.778	0.000

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0853	1.0804	1.0853	2.1272	1.4544	2.5145	2.4826	3.8035	2.8082	3.6255
H2	1.0853		1.7504	1.7659	2.8481	2.1135	2.8735	2.3488	3.7918	2.8521	4.0179
H3	1.0804	1.7504		1.7503	2.2895	2.0684	3.3608	3.5613	4.8493	3.8562	4.3333
H4	1.0853	1.7659	1.7503		2.8485	2.1134	2.8730	2.3468	3.7907	2.8507	4.0176
H5	2.1272	2.8481	2.2895	2.8485		0.9960	1.9955	3.5271	3.9942	3.1861	2.4332
N6	1.4544	2.1135	2.0684	2.1134	0.9960		1.3648	2.5425	3.2014	2.3056	2.2664
C7	2.5145	2.8735	3.3608	2.8730	1.9955	1.3648		2.0911	2.0191	1.3636	1.2224
H8	2.4826	2.3488	3.5613	2.3468	3.5271	2.5425	2.0911		1.7103	0.9923	3.1747
H9	3.8035	3.7918	4.8493	3.7907	3.9942	3.2014	2.0191	1.7103		0.9953	2.4729
N10	2.8082	2.8521	3.8562	2.8507	3.1861	2.3056	1.3636	0.9923	0.9953		2.2674
O11	3.6255	4.0179	4.3333	4.0176	2.4332	2.2664	1.2224	3.1747	2.4729	2.2674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	119.299	C1	N6	C7	126.199
H2	C1	H3	107.847	H2	C1	H4	108.887
H2	C1	N6	111.824	H3	C1	H4	107.838
H3	C1	N6	108.471	H4	C1	N6	111.818
H5	N6	C7	114.502	N6	C7	N10	115.347
N6	C7	O11	122.233	C7	N10	H8	124.395
C7	N10	H9	116.865	H8	N10	H9	118.740
N10	C7	O11	122.420

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.348	-0.013	-0.221
2	H	0.206	0.055	0.111
3	H	0.231	0.101	0.153
4	H	0.206	0.055	0.111
5	H	0.370	0.357	0.357
6	N	-0.921	-0.707	-0.642
7	C	1.173	1.066	1.008
8	H	0.356	0.417	0.411
9	H	0.366	0.414	0.416
10	N	-0.959	-1.017	-0.994
11	O	-0.679	-0.728	-0.711

	x	y	z	Total
	4.139	2.478	0.001	4.824
CHELPG	4.179	2.504	0.001	4.872
AIM
ESP	4.176	2.503	0.001	4.869

	x	y	z
x	5.590	0.227	-0.000
y	0.227	4.816	0.000
z	-0.000	0.000	2.483

<r²>	118.485
(<r²>)^1/2	10.885

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

using model chemistry: HF/3-21G

States and conformations

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