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	hartrees
Energy at 0K	-264.492316
Energy at 298.15K	-264.500441
Nuclear repulsion energy	182.592885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3558	31.93
2	A	3637	3510	37.60
3	A	3565	3441	16.62
4	A	3145	3035	13.69
5	A	3071	2963	38.64
6	A	3012	2906	49.87
7	A	1829	1765	438.08
8	A	1603	1547	149.93
9	A	1497	1445	87.54
10	A	1480	1428	56.16
11	A	1459	1408	8.88
12	A	1438	1388	9.00
13	A	1401	1352	85.29
14	A	1205	1163	7.47
15	A	1144	1104	29.82
16	A	1133	1093	0.40
17	A	1075	1037	28.07
18	A	898	867	4.61
19	A	786	758	54.47
20	A	612	591	35.72
21	A	575	554	143.41
22	A	543	524	15.43
23	A	488	471	45.39
24	A	393	379	87.05
25	A	272	262	2.90
26	A	149	143	5.57
27	A	102	99	3.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.867	0.049	0.095
H2	-2.064	0.839	-0.652
H3	-2.703	-0.660	0.024
H4	-1.889	0.513	1.098
H5	-0.625	-1.655	-0.042
N6	-0.634	-0.652	-0.183
C7	0.624	-0.112	-0.022
H8	-0.043	1.791	-0.464
H9	1.600	1.631	-0.074
N10	0.660	1.274	0.053
O11	1.625	-0.804	0.073

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1044	1.0985	1.1052	2.1140	1.4458	2.4996	2.5829	3.8152	2.8083	3.5956
H2	1.1044		1.7645	1.7884	2.9437	2.1183	2.9198	2.2409	3.7927	2.8463	4.1029
H3	1.0985	1.7645		1.7861	2.3057	2.0796	3.3728	3.6495	4.8765	3.8793	4.3313
H4	1.1052	1.7884	1.7861		2.7564	2.1385	2.8215	2.7348	3.8472	2.8578	3.8905
H5	2.1140	2.9437	2.3057	2.7564		1.0130	1.9858	3.5201	3.9689	3.1994	2.4083
N6	1.4458	2.1183	2.0796	2.1385	1.0130		1.3792	2.5290	3.1967	2.3321	2.2790
C7	2.4996	2.9198	3.3728	2.8215	1.9858	1.3792		2.0640	1.9981	1.3876	1.2209
H8	2.5829	2.2409	3.6495	2.7348	3.5201	2.5290	2.0640		1.6968	1.0145	3.1315
H9	3.8152	3.7927	4.8765	3.8472	3.9689	3.1967	1.9981	1.6968		1.0144	2.4398
N10	2.8083	2.8463	3.8793	2.8578	3.1994	2.3321	1.3876	1.0145	1.0144		2.2912
O11	3.5956	4.1029	4.3313	3.8905	2.4083	2.2790	1.2209	3.1315	2.4398	2.2912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	117.493	C1	N6	C7	124.444
H2	C1	H3	106.452	H2	C1	H4	108.073
H2	C1	N6	111.629	H3	C1	H4	108.296
H3	C1	N6	108.873	H4	C1	N6	113.248
H5	N6	C7	111.297	N6	C7	N10	114.892
N6	C7	O11	122.331	C7	N10	H8	117.626
C7	N10	H9	111.637	H8	N10	H9	113.514
N10	C7	O11	122.762

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

using model chemistry: B3PW91/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	-0.008
2	H	0.048
3	H	0.056
4	H	0.056
5	H	0.113
6	N	-0.214
7	C	0.201
8	H	0.103
9	H	0.117
10	N	-0.164
11	O	-0.308

	x	y	z	Total
	-3.244	1.906	-0.647	3.818
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	118.453
(<r²>)^1/2	10.884

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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