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	hartrees
Energy at 0K	-262.997383
Energy at 298.15K	-263.005549
Nuclear repulsion energy	182.319404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3566	37.79
2	A	3642	3485	40.33
3	A	3598	3442	28.40
4	A	3157	3021	12.76
5	A	3060	2927	49.81
6	A	3017	2886	42.55
7	A	1789	1712	358.01
8	A	1677	1605	111.45
9	A	1590	1521	38.98
10	A	1559	1491	8.60
11	A	1517	1451	63.38
12	A	1468	1404	2.40
13	A	1416	1355	226.84
14	A	1207	1155	1.66
15	A	1169	1118	0.95
16	A	1138	1089	28.29
17	A	1083	1036	26.62
18	A	896	857	5.05
19	A	808	773	125.25
20	A	573	548	7.64
21	A	564	539	178.50
22	A	533	510	9.34
23	A	489	468	1.05
24	A	385	368	217.24
25	A	312	299	4.17
26	A	199	190	9.85
27	A	74	70	6.62

Atom	x (Å)	y (Å)	z (Å)
C1	1.872	0.021	0.000
H2	1.985	0.652	0.892
H3	2.688	-0.703	0.001
H4	1.987	0.651	-0.892
H5	0.599	-1.705	-0.001
N6	0.609	-0.695	-0.001
C7	-0.635	-0.102	-0.000
H8	0.247	1.818	-0.002
H9	-1.489	1.749	0.000
N10	-0.600	1.273	0.000
O11	-1.688	-0.753	0.000

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0981	1.0908	1.0981	2.1445	1.4521	2.5104	2.4231	3.7798	2.7718	3.6435
H2	1.0981		1.7672	1.7837	2.8758	2.1222	2.8685	2.2760	3.7511	2.8048	4.0324
H3	1.0908	1.7672		1.7672	2.3172	2.0794	3.3773	3.5093	4.8441	3.8368	4.3766
H4	1.0981	1.7837	1.7672		2.8756	2.1223	2.8698	2.2760	3.7529	2.8063	4.0338
H5	2.1445	2.8758	2.3172	2.8756		1.0096	2.0227	3.5400	4.0359	3.2102	2.4767
N6	1.4521	2.1222	2.0794	2.1223	1.0096		1.3783	2.5390	3.2213	2.3102	2.2977
C7	2.5104	2.8685	3.3773	2.8698	2.0227	1.3783		2.1127	2.0385	1.3755	1.2382
H8	2.4231	2.2760	3.5093	2.2760	3.5400	2.5390	2.1127		1.7376	1.0074	3.2180
H9	3.7798	3.7511	4.8441	3.7529	4.0359	3.2213	2.0385	1.7376		1.0082	2.5104
N10	2.7718	2.8048	3.8368	2.8063	3.2102	2.3102	1.3755	1.0074	1.0082		2.3000
O11	3.6435	4.0324	4.3766	4.0338	2.4767	2.2977	1.2382	3.2180	2.5104	2.3000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	120.119	C1	N6	C7	124.964
H2	C1	H3	107.675	H2	C1	H4	108.620
H2	C1	N6	111.900	H3	C1	H4	107.671
H3	C1	N6	108.890	H4	C1	N6	111.909
H5	N6	C7	114.917	N6	C7	N10	114.052
N6	C7	O11	122.754	C7	N10	H8	124.176
C7	N10	H9	116.720	H8	N10	H9	119.104
N10	C7	O11	123.194

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

using model chemistry: B1B95/3-21G

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	-0.434
2	H	0.212
3	H	0.233
4	H	0.212
5	H	0.337
6	N	-0.736
7	C	0.875
8	H	0.323
9	H	0.334
10	N	-0.811
11	O	-0.545

	x	y	z	Total
	3.774	2.139	-0.002	4.338
CHELPG
AIM
ESP

	x	y	z
x	6.294	0.151	-0.001
y	0.151	5.329	-0.000
z	-0.001	-0.000	2.611

<r²>	118.724
(<r²>)^1/2	10.896

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

using model chemistry: B1B95/3-21G

States and conformations

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