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	hartrees
Energy at 0K	-264.256303
Energy at 298.15K	-264.264343
HF Energy	-264.256303
Nuclear repulsion energy	181.312416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3592	3533	22.37
2	A	3548	3489	26.36
3	A	3472	3414	8.38
4	A	3081	3030	14.99
5	A	3000	2950	41.08
6	A	2952	2903	51.17
7	A	1778	1749	357.09
8	A	1606	1580	116.85
9	A	1500	1476	32.43
10	A	1468	1444	8.77
11	A	1460	1436	55.27
12	A	1413	1390	26.13
13	A	1375	1353	124.58
14	A	1177	1158	3.03
15	A	1126	1108	18.62
16	A	1117	1098	13.11
17	A	1055	1037	31.43
18	A	873	859	3.40
19	A	744	732	66.03
20	A	600	590	42.49
21	A	575	565	171.05
22	A	525	516	14.87
23	A	479	471	39.46
24	A	390	384	90.80
25	A	272	267	3.47
26	A	156	154	4.81
27	A	108	107	4.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.887	0.043	0.090
H2	-2.096	0.804	-0.685
H3	-2.713	-0.681	0.054
H4	-1.901	0.541	1.078
H5	-0.627	-1.667	-0.055
N6	-0.636	-0.657	-0.170
C7	0.633	-0.112	-0.023
H8	-0.071	1.825	-0.417
H9	1.596	1.664	-0.049
N10	0.658	1.283	0.043
O11	1.647	-0.806	0.070

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1061	1.1001	1.1064	2.1292	1.4572	2.5273	2.5939	3.8439	2.8306	3.6339
H2	1.1061		1.7710	1.7932	2.9432	2.1291	2.9540	2.2830	3.8434	2.8880	4.1434
H3	1.1001	1.7710		1.7896	2.3101	2.0900	3.3957	3.6725	4.9076	3.9017	4.3617
H4	1.1064	1.7932	1.7896		2.7896	2.1432	2.8390	2.6894	3.8417	2.8578	3.9259
H5	2.1292	2.9432	2.3101	2.7896		1.0166	2.0018	3.5546	4.0050	3.2189	2.4343
N6	1.4572	2.1291	2.0900	2.1432	1.0166		1.3888	2.5574	3.2223	2.3411	2.2995
C7	2.5273	2.9540	3.3957	2.8390	2.0018	1.3888		2.0987	2.0208	1.3966	1.2315
H8	2.5939	2.2830	3.6725	2.6894	3.5546	2.5574	2.0987		1.7147	1.0186	3.1797
H9	3.8439	3.8434	4.9076	3.8417	4.0050	3.2223	2.0208	1.7147		1.0170	2.4739
N10	2.8306	2.8880	3.9017	2.8578	3.2189	2.3411	1.3966	1.0186	1.0170		2.3110
O11	3.6339	4.1434	4.3617	3.9259	2.4343	2.2995	1.2315	3.1797	2.4739	2.3110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	117.688	C1	N6	C7	125.236
H2	C1	H3	106.788	H2	C1	H4	108.291
H2	C1	N6	111.592	H3	C1	H4	108.396
H3	C1	N6	108.828	H4	C1	N6	112.729
H5	N6	C7	111.722	N6	C7	N10	114.386
N6	C7	O11	122.589	C7	N10	H8	119.858
C7	N10	H9	112.756	H8	N10	H9	114.775
N10	C7	O11	123.008

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.367
2	H	0.165
3	H	0.178
4	H	0.182
5	H	0.335
6	N	-0.553
7	C	0.624
8	H	0.320
9	H	0.338
10	N	-0.731
11	O	-0.490

	x	y	z	Total
	-3.197	1.809	-0.661	3.733
CHELPG
AIM
ESP

	x	y	z
x	7.328	-0.081	0.172
y	-0.081	6.237	-0.104
z	0.172	-0.104	3.555

<r²>	119.870
(<r²>)^1/2	10.949

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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