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	hartrees
Energy at 0K	-264.537556
Energy at 298.15K	-264.545645
Nuclear repulsion energy	183.008537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3579	23.03
2	A	3670	3533	30.74
3	A	3602	3468	14.56
4	A	3137	3020	19.82
5	A	3063	2949	44.54
6	A	3013	2900	54.31
7	A	1821	1754	486.37
8	A	1669	1606	142.69
9	A	1540	1482	44.63
10	A	1507	1450	18.33
11	A	1498	1442	67.80
12	A	1472	1417	19.37
13	A	1417	1365	143.23
14	A	1215	1170	3.90
15	A	1160	1117	14.93
16	A	1150	1107	19.71
17	A	1089	1049	32.69
18	A	898	864	4.65
19	A	787	758	58.69
20	A	601	578	41.30
21	A	558	537	116.42
22	A	534	514	53.82
23	A	485	467	29.31
24	A	386	371	144.17
25	A	276	266	3.66
26	A	151	146	3.63
27	A	97	93	5.71

Atom	x (Å)	y (Å)	z (Å)
C1	-1.872	0.050	0.077
H2	-2.099	0.747	-0.739
H3	-2.687	-0.674	0.107
H4	-1.874	0.607	1.021
H5	-0.625	-1.657	-0.052
N6	-0.630	-0.655	-0.146
C7	0.626	-0.113	-0.018
H8	-0.063	1.803	-0.408
H9	1.589	1.643	-0.060
N10	0.660	1.269	0.047
O11	1.629	-0.798	0.058

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0970	1.0905	1.0961	2.1178	1.4453	2.5050	2.5653	3.8117	2.8098	3.6018
H2	1.0970		1.7554	1.7797	2.9021	2.1154	2.9465	2.3171	3.8547	2.9152	4.1128
H3	1.0905	1.7554		1.7709	2.2897	2.0723	3.3624	3.6450	4.8655	3.8700	4.3176
H4	1.0961	1.7797	1.7709		2.8001	2.1221	2.8019	2.5982	3.7723	2.7939	3.8953
H5	2.1178	2.9021	2.2897	2.8001		1.0062	1.9879	3.5240	3.9736	3.1975	2.4145
N6	1.4453	2.1154	2.0723	2.1221	1.0062		1.3742	2.5370	3.1954	2.3247	2.2724
C7	2.5050	2.9465	3.3624	2.8019	1.9879	1.3742		2.0734	2.0025	1.3840	1.2169
H8	2.5653	2.3171	3.6450	2.5982	3.5240	2.5370	2.0734		1.6957	1.0074	3.1383
H9	3.8117	3.8547	4.8655	3.7723	3.9736	3.1954	2.0025	1.6957		1.0070	2.4440
N10	2.8098	2.9152	3.8700	2.7939	3.1975	2.3247	1.3840	1.0074	1.0070		2.2833
O11	3.6018	4.1128	4.3176	3.8953	2.4145	2.2724	1.2169	3.1383	2.4440	2.2833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	118.413	C1	N6	C7	125.338
H2	C1	H3	106.736	H2	C1	H4	108.486
H2	C1	N6	111.896	H3	C1	H4	108.175
H3	C1	N6	108.812	H4	C1	N6	112.511
H5	N6	C7	112.336	N6	C7	N10	114.881
N6	C7	O11	122.454	C7	N10	H8	119.402
C7	N10	H9	112.809	H8	N10	H9	114.657
N10	C7	O11	122.649

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

using model chemistry: B3PW91/6-311G*

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	-0.536
2	H	0.222
3	H	0.235
4	H	0.239
5	H	0.357
6	N	-0.599
7	C	0.593
8	H	0.344
9	H	0.359
10	N	-0.804
11	O	-0.411

	x	y	z	Total
	-3.472	1.976	-0.655	4.048
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>	118.503
(<r²>)^1/2	10.886

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

using model chemistry: B3PW91/6-311G*

States and conformations

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