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	hartrees
Energy at 0K	-264.256296
Energy at 298.15K	-264.264315
Nuclear repulsion energy	181.308970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3592	3540	22.39
2	A	3548	3497	26.37
3	A	3471	3422	8.36
4	A	3081	3036	15.00
5	A	2999	2957	41.04
6	A	2952	2910	51.19
7	A	1778	1752	357.04
8	A	1605	1582	117.16
9	A	1500	1479	31.75
10	A	1467	1446	9.43
11	A	1460	1439	57.38
12	A	1413	1392	26.14
13	A	1376	1356	122.71
14	A	1177	1160	3.07
15	A	1126	1110	19.00
16	A	1117	1101	12.71
17	A	1054	1039	31.35
18	A	873	860	3.46
19	A	744	734	66.50
20	A	600	592	46.78
21	A	576	568	165.83
22	A	525	517	14.90
23	A	479	472	39.67
24	A	390	384	90.58
25	A	268	264	3.45
26	A	149	147	5.73
27	A	105	103	3.55

Atom	x (Å)	y (Å)	z (Å)
C1	-1.881	0.045	0.095
H2	-2.094	0.810	-0.676
H3	-2.711	-0.676	0.064
H4	-1.883	0.542	1.085
H5	-0.624	-1.665	-0.036
N6	-0.638	-0.658	-0.184
C7	0.629	-0.111	-0.023
H8	-0.053	1.807	-0.460
H9	1.601	1.646	-0.075
N10	0.657	1.285	0.053
O11	1.643	-0.807	0.073

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1071	1.1006	1.1074	2.1263	1.4553	2.5172	2.5986	3.8359	2.8244	3.6254
H2	1.1071		1.7718	1.7938	2.9491	2.1258	2.9479	2.2815	3.8358	2.8853	4.1403
H3	1.1006	1.7718		1.7926	2.3111	2.0880	3.3884	3.6752	4.8997	3.8973	4.3558
H4	1.1074	1.7938	1.7926		2.7770	2.1449	2.8214	2.7080	3.8338	2.8397	3.9080
H5	2.1263	2.9491	2.3111	2.7770		1.0179	1.9962	3.5446	3.9897	3.2172	2.4266
N6	1.4553	2.1258	2.0880	2.1449	1.0179		1.3891	2.5489	3.2147	2.3468	2.3000
C7	2.5172	2.9479	3.3884	2.8214	1.9962	1.3891		2.0828	2.0091	1.3983	1.2335
H8	2.5986	2.2815	3.6752	2.7080	3.5446	2.5489	2.0828		1.7062	1.0205	3.1618
H9	3.8359	3.8358	4.8997	3.8338	3.9897	3.2147	2.0091	1.7062		1.0190	2.4581
N10	2.8244	2.8853	3.8973	2.8397	3.2172	2.3468	1.3983	1.0205	1.0190		2.3126
O11	3.6254	4.1403	4.3558	3.9080	2.4266	2.3000	1.2335	3.1618	2.4581	2.3126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	117.488	C1	N6	C7	124.485
H2	C1	H3	106.748	H2	C1	H4	108.201
H2	C1	N6	111.392	H3	C1	H4	108.563
H3	C1	N6	108.771	H4	C1	N6	112.945
H5	N6	C7	111.127	N6	C7	N10	114.685
N6	C7	O11	122.456	C7	N10	H8	118.039
C7	N10	H9	111.464	H8	N10	H9	113.563
N10	C7	O11	122.843

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

using model chemistry: PBEPBE/6-31G*

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	-0.367
2	H	0.165
3	H	0.178
4	H	0.182
5	H	0.335
6	N	-0.553
7	C	0.624
8	H	0.320
9	H	0.338
10	N	-0.731
11	O	-0.490

	x	y	z	Total
	-3.196	1.808	-0.664	3.732
CHELPG
AIM
ESP

	x	y	z
x	7.328	-0.082	0.173
y	-0.082	6.236	-0.104
z	0.173	-0.104	3.555

<r²>	119.879
(<r²>)^1/2	10.949

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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