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	hartrees
Energy at 0K	-262.053203
Energy at 298.15K	-262.061277
HF Energy	-261.542142
Nuclear repulsion energy	180.440220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3528	24.72
2	A	3614	3449	31.33
3	A	3567	3404	24.24
4	A	3168	3024	16.75
5	A	3114	2972	37.28
6	A	3058	2919	40.45
7	A	1771	1690	283.71
8	A	1712	1634	99.02
9	A	1632	1558	16.50
10	A	1591	1519	4.80
11	A	1540	1469	25.93
12	A	1489	1421	1.68
13	A	1397	1334	275.88
14	A	1216	1161	3.55
15	A	1201	1146	1.25
16	A	1135	1084	39.69
17	A	1078	1029	45.63
18	A	871	832	4.27
19	A	778	742	90.26
20	A	597	570	101.52
21	A	558	533	130.99
22	A	537	513	8.63
23	A	485	463	22.31
24	A	364	347	195.22
25	A	282	270	14.48
26	A	139	133	6.33
27	A	106	101	6.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.890	0.026	0.099
H2	-2.167	0.689	-0.730
H3	-2.684	-0.717	0.210
H4	-1.829	0.621	1.018
H5	-0.617	-1.697	-0.147
N6	-0.623	-0.684	-0.164
C7	0.639	-0.108	-0.023
H8	-0.137	1.808	-0.437
H9	1.515	1.736	0.061
N10	0.606	1.291	0.013
O11	1.692	-0.774	0.077

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0978	1.0929	1.0960	2.1558	1.4760	2.5353	2.5560	3.8100	2.7999	3.6698
H2	1.0978		1.7690	1.7818	2.9044	2.1429	3.0016	2.3356	3.9082	2.9336	4.2051
H3	1.0929	1.7690		1.7810	2.3146	2.0949	3.3861	3.6437	4.8647	3.8596	4.3779
H4	1.0960	1.7818	1.7810		2.8630	2.1342	2.7761	2.5272	3.6523	2.7184	3.9021
H5	2.1558	2.9044	2.3146	2.8630		1.0129	2.0293	3.5495	4.0469	3.2334	2.4969
N6	1.4760	2.1429	2.0949	2.1342	1.0129		1.3942	2.5536	3.2370	2.3336	2.3288
C7	2.5353	3.0016	3.3861	2.7761	2.0293	1.3942		2.1087	2.0437	1.4008	1.2496
H8	2.5560	2.3356	3.6437	2.5272	3.5495	2.5536	2.1087		1.7268	1.0114	3.2060
H9	3.8100	3.9082	4.8647	3.6523	4.0469	3.2370	2.0437	1.7268		1.0124	2.5170
N10	2.7999	2.9336	3.8596	2.7184	3.2334	2.3336	1.4008	1.0114	1.0124		2.3344
O11	3.6698	4.2051	4.3779	3.9021	2.4969	2.3288	1.2496	3.2060	2.5170	2.3344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	118.851	C1	N6	C7	124.064
H2	C1	H3	107.702	H2	C1	H4	108.616
H2	C1	N6	111.882	H3	C1	H4	108.906
H3	C1	N6	108.342	H4	C1	N6	111.287
H5	N6	C7	113.993	N6	C7	N10	113.220
N6	C7	O11	123.399	C7	N10	H8	121.053
C7	N10	H9	114.803	H8	N10	H9	117.136
N10	C7	O11	123.375

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.350	-0.024
2	H	0.179	0.042
3	H	0.202	0.095
4	H	0.201	0.068
5	H	0.324	0.340
6	N	-0.728	-0.632
7	C	0.844	0.820
8	H	0.311	0.407
9	H	0.319	0.397
10	N	-0.788	-0.955
11	O	-0.515	-0.558

	x	y	z	Total
	-3.296	1.875	-0.521	3.827
CHELPG
AIM
ESP	-3.342	1.884	-0.569	3.878

	x	y	z
x	6.352	-0.217	0.321
y	-0.217	5.339	-0.052
z	0.321	-0.052	2.637

<r²>	121.131
(<r²>)^1/2	11.006

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

using model chemistry: MP2/3-21G

States and conformations

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