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	hartrees
Energy at 0K	-264.392012
Energy at 298.15K	-264.400223
Nuclear repulsion energy	181.593165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3640	40.09
2	A	3698	3541	40.17
3	A	3661	3506	32.17
4	A	3165	3031	14.49
5	A	3078	2948	50.05
6	A	3021	2894	51.30
7	A	1758	1683	417.40
8	A	1673	1602	163.14
9	A	1565	1499	48.87
10	A	1535	1470	115.56
11	A	1534	1469	9.43
12	A	1479	1416	10.02
13	A	1458	1397	152.13
14	A	1220	1169	2.01
15	A	1174	1124	0.41
16	A	1159	1110	32.08
17	A	1090	1044	14.05
18	A	907	869	4.78
19	A	782	749	150.76
20	A	580	556	8.58
21	A	575	551	222.27
22	A	533	510	10.61
23	A	530	507	0.08
24	A	422	404	206.78
25	A	287	275	4.44
26	A	149	142	1.06
27	A	122	117	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.894	0.039	0.000
H2	2.016	0.667	0.894
H3	2.707	-0.690	-0.001
H4	2.016	0.669	-0.892
H5	0.622	-1.676	-0.001
N6	0.629	-0.670	-0.000
C7	-0.625	-0.101	0.000
H8	0.152	1.861	-0.001
H9	-1.572	1.700	0.000
N10	-0.662	1.273	-0.000
O11	-1.666	-0.798	0.000

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0990	1.0919	1.0991	2.1359	1.4498	2.5228	2.5209	3.8431	2.8384	3.6567
H2	1.0990		1.7662	1.7857	2.8699	2.1236	2.8921	2.3877	3.8389	2.8877	4.0619
H3	1.0919	1.7662		1.7660	2.3072	2.0780	3.3836	3.6105	4.9009	3.8992	4.3741
H4	1.0991	1.7857	1.7660		2.8706	2.1236	2.8916	2.3847	3.8375	2.8860	4.0619
H5	2.1359	2.8699	2.3072	2.8706		1.0068	2.0085	3.5686	4.0263	3.2167	2.4503
N6	1.4498	2.1236	2.0780	2.1236	1.0068		1.3768	2.5754	3.2341	2.3327	2.2984
C7	2.5228	2.8921	3.3836	2.8916	2.0085	1.3768		2.1108	2.0351	1.3749	1.2522
H8	2.5209	2.3877	3.6105	2.3847	3.5686	2.5754	2.1108		1.7311	1.0043	3.2207
H9	3.8431	3.8389	4.9009	3.8375	4.0263	3.2341	2.0351	1.7311		1.0048	2.4995
N10	2.8384	2.8877	3.8992	2.8860	3.2167	2.3327	1.3749	1.0043	1.0048		2.3010
O11	3.6567	4.0619	4.3741	4.0619	2.4503	2.2984	1.2522	3.2207	2.4995	2.3010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	119.697	C1	N6	C7	126.363
H2	C1	H3	107.441	H2	C1	H4	108.656
H2	C1	N6	112.121	H3	C1	H4	107.423
H3	C1	N6	108.869	H4	C1	N6	112.117
H5	N6	C7	113.941	N6	C7	N10	115.926
N6	C7	O11	121.847	C7	N10	H8	124.298
C7	N10	H9	116.705	H8	N10	H9	118.997
N10	C7	O11	122.228

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

using model chemistry: B3PW91/6-31G

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	-0.314
2	H	0.177
3	H	0.187
4	H	0.177
5	H	0.355
6	N	-0.672
7	C	0.689
8	H	0.339
9	H	0.358
10	N	-0.794
11	O	-0.501

	x	y	z	Total
	4.120	2.451	-0.000	4.794
CHELPG
AIM
ESP

<r²>	120.438
(<r²>)^1/2	10.974

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

using model chemistry: B3PW91/6-31G

States and conformations

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