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	hartrees
Energy at 0K	-264.326232
Energy at 298.15K	-264.334230
Nuclear repulsion energy	181.677396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3566	17.22
2	A	3561	3524	22.19
3	A	3485	3449	6.25
4	A	3063	3031	19.37
5	A	2979	2948	47.33
6	A	2935	2904	58.14
7	A	1759	1741	405.75
8	A	1616	1599	124.68
9	A	1493	1477	37.71
10	A	1459	1444	13.33
11	A	1449	1434	58.38
12	A	1417	1402	14.73
13	A	1368	1354	136.75
14	A	1173	1161	2.69
15	A	1123	1112	18.24
16	A	1114	1102	15.18
17	A	1051	1040	34.10
18	A	868	859	3.89
19	A	751	743	50.87
20	A	589	583	49.12
21	A	554	548	147.46
22	A	523	517	17.63
23	A	476	471	33.09
24	A	380	376	114.12
25	A	268	265	3.77
26	A	149	147	4.38
27	A	99	98	4.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.880	0.046	0.085
H2	-2.109	0.767	-0.720
H3	-2.704	-0.680	0.101
H4	-1.877	0.589	1.047
H5	-0.625	-1.668	-0.043
N6	-0.635	-0.661	-0.164
C7	0.630	-0.113	-0.021
H8	-0.064	1.810	-0.437
H9	1.593	1.653	-0.067
N10	0.655	1.281	0.051
O11	1.643	-0.802	0.065

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1050	1.0980	1.1044	2.1284	1.4534	2.5174	2.5850	3.8298	2.8204	3.6235
H2	1.1050		1.7668	1.7906	2.9313	2.1267	2.9607	2.3130	3.8623	2.9155	4.1420
H3	1.0980	1.7668		1.7857	2.3064	2.0863	3.3841	3.6684	4.8921	3.8899	4.3484
H4	1.1044	1.7906	1.7857		2.8021	2.1379	2.8140	2.6415	3.7963	2.8075	3.9098
H5	2.1284	2.9313	2.3064	2.8021		1.0148	1.9989	3.5449	3.9937	3.2166	2.4300
N6	1.4534	2.1267	2.0863	2.1379	1.0148		1.3856	2.5501	3.2130	2.3409	2.2931
C7	2.5174	2.9607	3.3841	2.8140	1.9989	1.3856		2.0856	2.0114	1.3958	1.2281
H8	2.5850	2.3130	3.6684	2.6415	3.5449	2.5501	2.0856		1.7050	1.0170	3.1601
H9	3.8298	3.8623	4.8921	3.7963	3.9937	3.2130	2.0114	1.7050		1.0156	2.4589
N10	2.8204	2.9155	3.8899	2.8075	3.2166	2.3409	1.3958	1.0170	1.0156		2.3054
O11	3.6235	4.1420	4.3484	3.9098	2.4300	2.2931	1.2281	3.1601	2.4589	2.3054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	118.061	C1	N6	C7	124.912
H2	C1	H3	106.645	H2	C1	H4	108.281
H2	C1	N6	111.733	H3	C1	H4	108.349
H3	C1	N6	108.910	H4	C1	N6	112.694
H5	N6	C7	111.835	N6	C7	N10	114.624
N6	C7	O11	122.533	C7	N10	H8	118.780
C7	N10	H9	112.086	H8	N10	H9	114.027
N10	C7	O11	122.822

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

using model chemistry: PBEPBE/6-311G*

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	-0.539
2	H	0.217
3	H	0.229
4	H	0.233
5	H	0.339
6	N	-0.546
7	C	0.514
8	H	0.329
9	H	0.343
10	N	-0.754
11	O	-0.366

	x	y	z	Total
	-3.300	1.853	-0.649	3.840
CHELPG
AIM
ESP

	x	y	z
x	7.643	-0.075	0.132
y	-0.075	6.521	-0.078
z	0.132	-0.078	4.020

<r²>	119.928
(<r²>)^1/2	10.951

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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