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	hartrees
Energy at 0K	-264.514885
Energy at 298.15K	-264.522981
Nuclear repulsion energy	183.143172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3581	37.11
2	A	3708	3528	43.28
3	A	3636	3459	22.49
4	A	3174	3020	13.73
5	A	3099	2949	37.61
6	A	3042	2894	48.57
7	A	1854	1764	452.36
8	A	1643	1563	164.94
9	A	1540	1466	53.62
10	A	1511	1438	71.00
11	A	1503	1430	21.77
12	A	1467	1396	32.22
13	A	1425	1356	89.64
14	A	1223	1164	5.72
15	A	1163	1106	12.28
16	A	1150	1095	16.61
17	A	1093	1040	25.80
18	A	910	866	4.58
19	A	784	746	65.55
20	A	606	576	41.61
21	A	559	532	117.80
22	A	534	509	46.88
23	A	485	461	30.86
24	A	386	367	140.72
25	A	277	264	3.83
26	A	150	142	4.28
27	A	101	96	4.76

Atom	x (Å)	y (Å)	z (Å)
C1	-1.868	0.048	0.081
H2	-2.086	0.765	-0.720
H3	-2.686	-0.673	0.088
H4	-1.874	0.584	1.037
H5	-0.618	-1.655	-0.044
N6	-0.630	-0.655	-0.154
C7	0.623	-0.110	-0.019
H8	-0.067	1.799	-0.411
H9	1.587	1.637	-0.059
N10	0.656	1.269	0.047
O11	1.629	-0.797	0.061

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0967	1.0900	1.0961	2.1160	1.4433	2.4981	2.5602	3.8054	2.8041	3.5972
H2	1.0967		1.7547	1.7780	2.9104	2.1117	2.9324	2.2901	3.8328	2.8918	4.1051
H3	1.0900	1.7547		1.7717	2.2927	2.0703	3.3581	3.6360	4.8592	3.8652	4.3161
H4	1.0961	1.7780	1.7717		2.7857	2.1224	2.7989	2.6154	3.7803	2.8021	3.8898
H5	2.1160	2.9104	2.2927	2.7857		1.0059	1.9821	3.5175	3.9622	3.1908	2.4074
N6	1.4433	2.1117	2.0703	2.1224	1.0059		1.3730	2.5316	3.1900	2.3229	2.2729
C7	2.4981	2.9324	3.3581	2.7989	1.9821	1.3730		2.0679	1.9955	1.3808	1.2203
H8	2.5602	2.2901	3.6360	2.6154	3.5175	2.5316	2.0679		1.6985	1.0068	3.1367
H9	3.8054	3.8328	4.8592	3.7803	3.9622	3.1900	1.9955	1.6985		1.0066	2.4370
N10	2.8041	2.8918	3.8652	2.8021	3.1908	2.3229	1.3808	1.0068	1.0066		2.2833
O11	3.5972	4.1051	4.3161	3.8898	2.4074	2.2729	1.2203	3.1367	2.4370	2.2833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	118.428	C1	N6	C7	124.981
H2	C1	H3	106.726	H2	C1	H4	108.360
H2	C1	N6	111.763	H3	C1	H4	108.271
H3	C1	N6	108.817	H4	C1	N6	112.677
H5	N6	C7	111.928	N6	C7	N10	115.025
N6	C7	O11	122.323	C7	N10	H8	119.183
C7	N10	H9	112.457	H8	N10	H9	115.049
N10	C7	O11	122.640

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

using model chemistry: mPW1PW91/6-31G**

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	-0.253
2	H	0.137
3	H	0.152
4	H	0.155
5	H	0.298
6	N	-0.571
7	C	0.714
8	H	0.280
9	H	0.300
10	N	-0.672
11	O	-0.541

	x	y	z	Total
	-3.431	1.972	-0.622	4.006
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>	117.999
(<r²>)^1/2	10.863

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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