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	hartrees
Energy at 0K	-50.652194
Energy at 298.15K	-50.660248
Nuclear repulsion energy	101.967195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3582	34.84
2	A	3683	3525	41.68
3	A	3617	3462	23.83
4	A	3168	3033	26.07
5	A	3105	2972	47.79
6	A	3046	2916	57.12
7	A	1829	1750	548.83
8	A	1649	1579	156.00
9	A	1510	1445	63.27
10	A	1485	1421	77.40
11	A	1480	1416	10.10
12	A	1446	1384	55.37
13	A	1399	1339	75.97
14	A	1205	1153	8.44
15	A	1142	1093	20.28
16	A	1134	1086	5.03
17	A	1073	1027	31.82
18	A	898	859	4.42
19	A	769	736	52.19
20	A	593	567	71.05
21	A	561	537	144.79
22	A	531	508	11.53
23	A	491	470	36.85
24	A	388	371	157.48
25	A	273	261	2.59
26	A	154	147	4.22
27	A	102	98	6.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.873	0.042	0.087
H2	-2.081	0.782	-0.708
H3	-2.707	-0.674	0.081
H4	-1.867	0.568	1.058
H5	-0.615	-1.679	-0.025
N6	-0.632	-0.675	-0.168
C7	0.627	-0.112	-0.021
H8	-0.099	1.798	-0.423
H9	1.570	1.666	-0.080
N10	0.639	1.286	0.050
O11	1.653	-0.790	0.066

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1056	1.0995	1.1050	2.1343	1.4558	2.5067	2.5474	3.8103	2.8025	3.6228
H2	1.1056		1.7704	1.7915	2.9448	2.1253	2.9332	2.2452	3.8087	2.8677	4.1251
H3	1.0995	1.7704		1.7898	2.3236	2.0907	3.3830	3.6286	4.8782	3.8775	4.3623
H4	1.1050	1.7915	1.7898		2.7910	2.1389	2.8012	2.6136	3.7834	2.7942	3.9011
H5	2.1343	2.9448	2.3236	2.7910		1.0139	1.9999	3.5375	3.9957	3.2196	2.4384
N6	1.4558	2.1253	2.0907	2.1389	1.0139		1.3868	2.5427	3.2149	2.3463	2.2998
C7	2.5067	2.9332	3.3830	2.8012	1.9999	1.3868		2.0821	2.0128	1.3990	1.2333
H8	2.5474	2.2452	3.6286	2.6136	3.5375	2.5427	2.0821		1.7093	1.0151	3.1633
H9	3.8103	3.8087	4.8782	3.7834	3.9957	3.2149	2.0128	1.7093		1.0147	2.4610
N10	2.8025	2.8677	3.8775	2.7942	3.2196	2.3463	1.3990	1.0151	1.0147		2.3101
O11	3.6228	4.1251	4.3623	3.9011	2.4384	2.2998	1.2333	3.1633	2.4610	2.3101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	118.481	C1	N6	C7	123.713
H2	C1	H3	106.808	H2	C1	H4	108.280
H2	C1	N6	111.413	H3	C1	H4	108.566
H3	C1	N6	109.008	H4	C1	N6	112.567
H5	N6	C7	111.890	N6	C7	N10	114.756
N6	C7	O11	122.642	C7	N10	H8	118.319
C7	N10	H9	112.025	H8	N10	H9	114.725
N10	C7	O11	122.586

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

using model chemistry: B1B95/CEP-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	-0.538
2	H	0.159
3	H	0.207
4	H	0.189
5	H	0.336
6	N	-0.085
7	C	-0.353
8	H	0.309
9	H	0.337
10	N	-0.408
11	O	-0.153

	x	y	z	Total
	-3.729	2.051	-0.658	4.306
CHELPG
AIM
ESP

	x	y	z
x	6.987	-0.180	0.149
y	-0.180	5.861	-0.028
z	0.149	-0.028	3.811

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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