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	hartrees
Energy at 0K	-264.567942
Energy at 298.15K	-264.576062
Nuclear repulsion energy	183.412031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3574	24.09
2	A	3696	3528	31.96
3	A	3629	3463	16.06
4	A	3158	3014	19.49
5	A	3083	2943	44.14
6	A	3032	2894	53.28
7	A	1839	1755	502.77
8	A	1679	1603	148.59
9	A	1549	1478	48.73
10	A	1515	1446	24.61
11	A	1508	1439	70.08
12	A	1483	1415	18.71
13	A	1429	1363	131.25
14	A	1226	1170	4.79
15	A	1168	1115	17.15
16	A	1159	1106	16.80
17	A	1098	1048	31.42
18	A	907	865	4.82
19	A	795	759	60.60
20	A	605	577	39.14
21	A	561	535	115.29
22	A	537	512	56.42
23	A	486	464	29.54
24	A	387	369	147.28
25	A	279	267	3.73
26	A	154	147	3.54
27	A	99	94	6.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.866	0.049	0.077
H2	-2.094	0.742	-0.741
H3	-2.681	-0.673	0.112
H4	-1.866	0.609	1.017
H5	-0.622	-1.656	-0.051
N6	-0.628	-0.657	-0.145
C7	0.625	-0.113	-0.018
H8	-0.070	1.798	-0.406
H9	1.580	1.642	-0.059
N10	0.654	1.267	0.047
O11	1.627	-0.794	0.058

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0955	1.0889	1.0945	2.1149	1.4425	2.4980	2.5532	3.7997	2.7995	3.5936
H2	1.0955		1.7531	1.7772	2.8969	2.1117	2.9395	2.3072	3.8437	2.9063	4.1035
H3	1.0889	1.7531		1.7685	2.2872	2.0690	3.3551	3.6317	4.8526	3.8586	4.3097
H4	1.0945	1.7772	1.7685		2.7970	2.1180	2.7924	2.5813	3.7556	2.7795	3.8848
H5	2.1149	2.8969	2.2872	2.7970		1.0043	1.9847	3.5158	3.9665	3.1911	2.4113
N6	1.4425	2.1117	2.0690	2.1180	1.0043		1.3712	2.5302	3.1887	2.3192	2.2679
C7	2.4980	2.9395	3.3551	2.7924	1.9847	1.3712		2.0690	1.9987	1.3810	1.2143
H8	2.5532	2.3072	3.6317	2.5813	3.5158	2.5302	2.0690		1.6933	1.0055	3.1319
H9	3.7997	3.8437	4.8526	3.7556	3.9665	3.1887	1.9987	1.6933		1.0051	2.4394
N10	2.7995	2.9063	3.8586	2.7795	3.1911	2.3192	1.3810	1.0055	1.0051		2.2785
O11	3.5936	4.1035	4.3097	3.8848	2.4113	2.2679	1.2143	3.1319	2.4394	2.2785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	118.518	C1	N6	C7	125.175
H2	C1	H3	106.749	H2	C1	H4	108.487
H2	C1	N6	111.889	H3	C1	H4	108.185
H3	C1	N6	108.835	H4	C1	N6	112.473
H5	N6	C7	112.415	N6	C7	N10	114.842
N6	C7	O11	122.486	C7	N10	H8	119.378
C7	N10	H9	112.831	H8	N10	H9	114.737
N10	C7	O11	122.656

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

using model chemistry: mPW1PW91/6-311G*

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	-0.539
2	H	0.224
3	H	0.236
4	H	0.241
5	H	0.360
6	N	-0.608
7	C	0.606
8	H	0.347
9	H	0.362
10	N	-0.813
11	O	-0.416

	x	y	z	Total
	-3.485	1.975	-0.652	4.058
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>	118.011
(<r²>)^1/2	10.863

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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