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	hartrees
Energy at 0K	-264.277249
Energy at 298.15K	-264.285262
Nuclear repulsion energy	181.299150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3572	3551	23.09
2	A	3531	3510	27.36
3	A	3448	3428	7.16
4	A	3067	3049	13.51
5	A	2981	2964	40.21
6	A	2929	2912	54.52
7	A	1766	1756	364.41
8	A	1547	1538	127.63
9	A	1446	1437	67.29
10	A	1430	1421	55.12
11	A	1407	1399	8.16
12	A	1382	1374	8.49
13	A	1350	1343	81.50
14	A	1164	1158	6.68
15	A	1108	1101	27.51
16	A	1095	1088	0.67
17	A	1036	1030	29.14
18	A	869	864	3.93
19	A	748	744	44.32
20	A	597	593	33.09
21	A	569	565	141.79
22	A	525	522	13.44
23	A	473	471	41.17
24	A	383	381	73.59
25	A	264	262	2.90
26	A	146	145	5.96
27	A	104	103	2.75

Atom	x (Å)	y (Å)	z (Å)
C1	-1.875	0.043	0.097
H2	-2.074	0.841	-0.654
H3	-2.720	-0.668	0.028
H4	-1.894	0.514	1.106
H5	-0.622	-1.669	-0.028
N6	-0.637	-0.660	-0.189
C7	0.629	-0.111	-0.023
H8	-0.056	1.797	-0.478
H9	1.598	1.646	-0.086
N10	0.652	1.286	0.057
O11	1.643	-0.804	0.074

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1129	1.1062	1.1139	2.1259	1.4528	2.5120	2.5918	3.8297	2.8161	3.6190
H2	1.1129		1.7771	1.7994	2.9663	2.1294	2.9340	2.2404	3.8019	2.8518	4.1293
H3	1.1062	1.7771		1.8006	2.3250	2.0938	3.3950	3.6647	4.9000	3.8965	4.3648
H4	1.1139	1.7994	1.8006		2.7693	2.1532	2.8338	2.7449	3.8596	2.8590	3.9127
H5	2.1259	2.9663	2.3250	2.7693		1.0214	1.9981	3.5411	3.9901	3.2187	2.4262
N6	1.4528	2.1294	2.0938	2.1532	1.0214		1.3901	2.5422	3.2135	2.3472	2.2996
C7	2.5120	2.9340	3.3950	2.8338	1.9981	1.3901		2.0777	2.0074	1.3991	1.2323
H8	2.5918	2.2404	3.6647	2.7449	3.5411	2.5422	2.0777		1.7063	1.0240	3.1559
H9	3.8297	3.8019	4.9000	3.8596	3.9901	3.2135	2.0074	1.7063		1.0229	2.4562
N10	2.8161	2.8518	3.8965	2.8590	3.2187	2.3472	1.3991	1.0240	1.0229		2.3134
O11	3.6190	4.1293	4.3648	3.9127	2.4262	2.2996	1.2323	3.1559	2.4562	2.3134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	117.394	C1	N6	C7	124.140
H2	C1	H3	106.415	H2	C1	H4	107.818
H2	C1	N6	111.497	H3	C1	H4	108.394
H3	C1	N6	109.056	H4	C1	N6	113.386
H5	N6	C7	110.980	N6	C7	N10	114.602
N6	C7	O11	122.425	C7	N10	H8	117.216
C7	N10	H9	111.003	H8	N10	H9	112.940
N10	C7	O11	122.953

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.002
2	H	0.040
3	H	0.045
4	H	0.046
5	H	0.098
6	N	-0.156
7	C	0.125
8	H	0.089
9	H	0.102
10	N	-0.119
11	O	-0.268

	x	y	z	Total
	-3.092	1.778	-0.640	3.623
CHELPG
AIM
ESP

	x	y	z
x	7.598	-0.029	0.110
y	-0.029	6.458	-0.134
z	0.110	-0.134	3.826

<r²>	119.824
(<r²>)^1/2	10.946

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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