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	hartrees
Energy at 0K	-264.598379
Energy at 298.15K	-264.606459
HF Energy	-264.598379
Nuclear repulsion energy	183.481109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3582	41.37
2	A	3691	3531	44.85
3	A	3626	3469	25.43
4	A	3156	3019	12.94
5	A	3080	2946	30.40
6	A	3029	2898	47.00
7	A	1802	1723	581.71
8	A	1639	1568	150.31
9	A	1532	1466	57.05
10	A	1503	1437	33.80
11	A	1499	1434	48.17
12	A	1468	1404	25.70
13	A	1422	1360	128.89
14	A	1221	1168	5.13
15	A	1164	1114	5.38
16	A	1150	1100	27.12
17	A	1091	1043	29.29
18	A	905	865	5.97
19	A	786	752	32.97
20	A	593	568	18.28
21	A	556	532	45.96
22	A	518	496	74.46
23	A	451	431	12.41
24	A	352	337	172.58
25	A	294	281	3.84
26	A	159	152	2.06
27	A	101	97	5.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.866	0.060	0.091
H2	-2.066	0.812	-0.675
H3	-2.688	-0.651	0.061
H4	-1.861	0.549	1.068
H5	-0.633	-1.647	-0.043
N6	-0.634	-0.651	-0.177
C7	0.617	-0.114	-0.018
H8	-0.030	1.790	-0.445
H9	1.607	1.620	-0.063
N10	0.672	1.266	0.048
O11	1.612	-0.806	0.069

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0921	1.0869	1.0921	2.1097	1.4474	2.4919	2.5795	3.8106	2.8103	3.5846
H2	1.0921		1.7520	1.7744	2.9153	2.1072	2.9139	2.2706	3.8104	2.8679	4.0868
H3	1.0869	1.7520		1.7711	2.2854	2.0671	3.3492	3.6443	4.8597	3.8680	4.3027
H4	1.0921	1.7744	1.7711		2.7497	2.1196	2.7853	2.6800	3.8015	2.8228	3.8592
H5	2.1097	2.9153	2.2854	2.7497		1.0044	1.9783	3.5129	3.9610	3.1930	2.4004
N6	1.4474	2.1072	2.0671	2.1196	1.0044		1.3712	2.5297	3.1928	2.3306	2.2652
C7	2.4919	2.9139	3.3492	2.7853	1.9783	1.3712		2.0565	1.9969	1.3826	1.2150
H8	2.5795	2.2706	3.6443	2.6800	3.5129	2.5297	2.0565		1.6899	1.0054	3.1149
H9	3.8106	3.8104	4.8597	3.8015	3.9610	3.1928	1.9969	1.6899		1.0061	2.4291
N10	2.8103	2.8679	3.8680	2.8228	3.1930	2.3306	1.3826	1.0054	1.0061		2.2753
O11	3.5846	4.0868	4.3027	3.8592	2.4004	2.2652	1.2150	3.1149	2.4291	2.2753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	117.599	C1	N6	C7	124.254
H2	C1	H3	107.030	H2	C1	H4	108.657
H2	C1	N6	111.379	H3	C1	H4	108.739
H3	C1	N6	108.464	H4	C1	N6	112.399
H5	N6	C7	111.836	N6	C7	N10	115.630
N6	C7	O11	122.185	C7	N10	H8	118.034
C7	N10	H9	112.484	H8	N10	H9	114.301
N10	C7	O11	122.183

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

using model chemistry: wB97X-D/aug-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	-0.685
2	H	0.310
3	H	0.270
4	H	0.311
5	H	0.048
6	N	0.031
7	C	0.378
8	H	0.118
9	H	0.037
10	N	-0.116
11	O	-0.702

	x	y	z	Total
	-3.790	2.105	-0.542	4.369
CHELPG
AIM
ESP

	x	y	z
x	8.449	-0.167	0.056
y	-0.167	7.374	0.030
z	0.056	0.030	5.356

<r²>	118.419
(<r²>)^1/2	10.882

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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