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	hartrees
Energy at 0K	-264.552349
Energy at 298.15K	-264.560343
Nuclear repulsion energy	182.988136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3587	40.07
2	A	3688	3534	46.37
3	A	3615	3465	22.61
4	A	3168	3036	13.10
5	A	3090	2961	31.15
6	A	3031	2904	50.11
7	A	1795	1720	544.64
8	A	1621	1554	173.53
9	A	1510	1447	100.12
10	A	1485	1423	53.93
11	A	1470	1409	11.14
12	A	1453	1393	4.60
13	A	1407	1348	82.93
14	A	1214	1164	6.40
15	A	1148	1100	15.83
16	A	1140	1093	12.09
17	A	1080	1035	24.79
18	A	906	868	5.10
19	A	775	742	31.24
20	A	590	566	19.82
21	A	549	526	61.28
22	A	513	491	62.98
23	A	451	432	16.74
24	A	361	346	159.69
25	A	277	265	3.64
26	A	146	140	2.58
27	A	84	81	5.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.872	0.048	0.058
H2	-2.059	0.748	-0.771
H3	-2.692	-0.676	0.054
H4	-1.912	0.605	1.005
H5	-0.619	-1.666	-0.030
N6	-0.627	-0.662	-0.111
C7	0.622	-0.110	-0.014
H8	-0.098	1.807	-0.345
H9	1.580	1.650	-0.083
N10	0.657	1.269	0.050
O11	1.636	-0.793	0.042

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1007	1.0938	1.1000	2.1252	1.4435	2.5009	2.5308	3.8089	2.8084	3.6080
H2	1.1007		1.7633	1.7884	2.9064	2.1151	2.9150	2.2689	3.8118	2.8843	4.0848
H3	1.0938	1.7633		1.7766	2.2991	2.0718	3.3633	3.6132	4.8666	3.8727	4.3300
H4	1.1000	1.7884	1.7766		2.8108	2.1216	2.8233	2.5606	3.8038	2.8196	3.9332
H5	2.1252	2.9064	2.2991	2.8108		1.0069	1.9902	3.5259	3.9792	3.2005	2.4191
N6	1.4435	2.1151	2.0718	2.1216	1.0069		1.3694	2.5363	3.1968	2.3240	2.2721
C7	2.5009	2.9150	3.3633	2.8233	1.9902	1.3694		2.0749	2.0052	1.3803	1.2236
H8	2.5308	2.2689	3.6132	2.5606	3.5259	2.5363	2.0749		1.7060	1.0081	3.1494
H9	3.8089	3.8118	4.8666	3.8038	3.9792	3.1968	2.0052	1.7060		1.0079	2.4469
N10	2.8084	2.8843	3.8727	2.8196	3.2005	2.3240	1.3803	1.0081	1.0079		2.2821
O11	3.6080	4.0848	4.3300	3.9332	2.4191	2.2721	1.2236	3.1494	2.4469	2.2821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	119.220	C1	N6	C7	125.495
H2	C1	H3	106.941	H2	C1	H4	108.712
H2	C1	N6	111.772	H3	C1	H4	108.160
H3	C1	N6	108.699	H4	C1	N6	112.352
H5	N6	C7	112.875	N6	C7	N10	115.383
N6	C7	O11	122.288	C7	N10	H8	119.806
C7	N10	H9	113.277	H8	N10	H9	115.609
N10	C7	O11	122.311

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

using model chemistry: mPW1PW91/aug-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	0.761
2	H	-0.101
3	H	-0.314
4	H	-0.083
5	H	-0.143
6	N	-0.138
7	C	0.743
8	H	-0.050
9	H	-0.034
10	N	-0.068
11	O	-0.574

	x	y	z	Total
	-3.793	2.076	-0.574	4.362
CHELPG
AIM
ESP

	x	y	z
x	8.556	-0.188	0.061
y	-0.188	7.402	0.019
z	0.061	0.019	5.309

<r²>	118.943
(<r²>)^1/2	10.906

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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