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	hartrees
Energy at 0K	-263.015575
Energy at 298.15K	-263.023640
Nuclear repulsion energy	181.783395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3578	38.25
2	A	3634	3493	38.65
3	A	3593	3454	28.16
4	A	3141	3019	13.20
5	A	3050	2932	51.27
6	A	3008	2891	44.87
7	A	1779	1710	348.86
8	A	1672	1607	109.22
9	A	1587	1525	37.56
10	A	1554	1493	8.38
11	A	1514	1456	64.80
12	A	1470	1413	1.41
13	A	1412	1358	231.18
14	A	1204	1157	1.61
15	A	1167	1122	1.18
16	A	1136	1092	29.41
17	A	1077	1035	25.51
18	A	890	855	5.21
19	A	807	776	121.90
20	A	571	548	7.68
21	A	560	538	171.24
22	A	532	511	9.30
23	A	483	465	0.72
24	A	385	370	236.96
25	A	292	281	3.87
26	A	154	148	3.64
27	A	75	72	5.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.883	0.026	-0.000
H2	2.004	0.656	0.894
H3	2.698	-0.704	-0.002
H4	2.002	0.657	-0.894
H5	0.607	-1.699	0.000
N6	0.615	-0.688	0.001
C7	-0.636	-0.102	0.000
H8	0.221	1.833	0.001
H9	-1.516	1.740	0.000
N10	-0.619	1.275	-0.000
O11	-1.684	-0.767	-0.000

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1003	1.0934	1.1004	2.1454	1.4549	2.5228	2.4552	3.8070	2.7973	3.6548
H2	1.1003		1.7699	1.7875	2.8797	2.1284	2.8883	2.3152	3.7898	2.8397	4.0529
H3	1.0934	1.7699		1.7698	2.3151	2.0824	3.3877	3.5450	4.8710	3.8626	4.3824
H4	1.1004	1.7875	1.7698		2.8799	2.1283	2.8867	2.3133	3.7874	2.8371	4.0513
H5	2.1454	2.8797	2.3151	2.8799		1.0113	2.0237	3.5529	4.0414	3.2172	2.4736
N6	1.4549	2.1284	2.0824	2.1283	1.0113		1.3816	2.5512	3.2304	2.3190	2.3010
C7	2.5228	2.8883	3.3877	2.8867	2.0237	1.3816		2.1168	2.0414	1.3777	1.2414
H8	2.4552	2.3152	3.5450	2.3133	3.5529	2.5512	2.1168		1.7399	1.0088	3.2240
H9	3.8070	3.7898	4.8710	3.7874	4.0414	3.2304	2.0414	1.7399		1.0099	2.5130
N10	2.7973	2.8397	3.8626	2.8371	3.2172	2.3190	1.3777	1.0088	1.0099		2.3038
O11	3.6548	4.0529	4.3824	4.0513	2.4736	2.3010	1.2414	3.2240	2.5130	2.3038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	119.817	C1	N6	C7	125.571
H2	C1	H3	107.568	H2	C1	H4	108.633
H2	C1	N6	112.061	H3	C1	H4	107.557
H3	C1	N6	108.776	H4	C1	N6	112.050
H5	N6	C7	114.612	N6	C7	N10	114.364
N6	C7	O11	122.531	C7	N10	H8	124.258
C7	N10	H9	116.680	H8	N10	H9	119.062
N10	C7	O11	123.105

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

using model chemistry: B3PW91/3-21G

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	-0.449
2	H	0.216
3	H	0.237
4	H	0.216
5	H	0.340
6	N	-0.736
7	C	0.879
8	H	0.326
9	H	0.337
10	N	-0.819
11	O	-0.549

	x	y	z	Total
	3.758	2.189	0.002	4.349
CHELPG
AIM
ESP

<r²>	119.525
(<r²>)^1/2	10.933

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

using model chemistry: B3PW91/3-21G

States and conformations

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