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	hartrees
Energy at 0K	-264.513928
Energy at 298.15K	-264.521999
HF Energy	-264.513928
Nuclear repulsion energy	182.793042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3590	46.01
2	A	3710	3534	51.25
3	A	3641	3468	29.68
4	A	3176	3025	14.34
5	A	3101	2954	32.53
6	A	3040	2896	50.86
7	A	1819	1733	611.79
8	A	1650	1571	174.50
9	A	1536	1463	77.07
10	A	1510	1439	68.19
11	A	1503	1432	20.17
12	A	1475	1405	36.01
13	A	1427	1359	108.12
14	A	1223	1165	6.27
15	A	1164	1108	11.23
16	A	1152	1097	19.13
17	A	1097	1045	27.24
18	A	911	867	5.03
19	A	777	740	43.24
20	A	596	567	24.31
21	A	554	527	56.44
22	A	525	501	90.98
23	A	461	439	21.43
24	A	364	347	181.90
25	A	293	279	2.88
26	A	152	145	3.17
27	A	94	89	6.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.874	0.062	0.094
H2	-2.078	0.818	-0.673
H3	-2.698	-0.653	0.063
H4	-1.867	0.549	1.075
H5	-0.637	-1.651	-0.051
N6	-0.639	-0.650	-0.179
C7	0.618	-0.114	-0.019
H8	-0.016	1.805	-0.452
H9	1.621	1.620	-0.050
N10	0.679	1.269	0.046
O11	1.616	-0.813	0.071

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0960	1.0906	1.0962	2.1172	1.4515	2.5008	2.6062	3.8301	2.8253	3.5985
H2	1.0960		1.7571	1.7816	2.9249	2.1140	2.9265	2.2973	3.8366	2.8854	4.1063
H3	1.0906	1.7571		1.7778	2.2923	2.0730	3.3602	3.6743	4.8821	3.8860	4.3170
H4	1.0962	1.7816	1.7778		2.7605	2.1263	2.7951	2.7089	3.8187	2.8393	3.8728
H5	2.1172	2.9249	2.2923	2.7605		1.0086	1.9842	3.5341	3.9751	3.2047	2.4071
N6	1.4515	2.1140	2.0730	2.1263	1.0086		1.3758	2.5479	3.2065	2.3397	2.2750
C7	2.5008	2.9265	3.3602	2.7951	1.9842	1.3758		2.0671	2.0042	1.3866	1.2221
H8	2.6062	2.2973	3.6743	2.7089	3.5341	2.5479	2.0671		1.6959	1.0092	3.1295
H9	3.8301	3.8366	4.8821	3.8187	3.9751	3.2065	2.0042	1.6959		1.0098	2.4368
N10	2.8253	2.8854	3.8860	2.8393	3.2047	2.3397	1.3866	1.0092	1.0098		2.2840
O11	3.5985	4.1063	4.3170	3.8728	2.4071	2.2750	1.2221	3.1295	2.4368	2.2840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	117.640	C1	N6	C7	124.362
H2	C1	H3	106.945	H2	C1	H4	108.725
H2	C1	N6	111.402	H3	C1	H4	108.764
H3	C1	N6	108.429	H4	C1	N6	112.398
H5	N6	C7	111.714	N6	C7	N10	115.770
N6	C7	O11	122.138	C7	N10	H8	118.417
C7	N10	H9	112.559	H8	N10	H9	114.271
N10	C7	O11	122.089

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.374
2	H	0.153
3	H	0.168
4	H	0.176
5	H	0.337
6	N	-0.460
7	C	0.589
8	H	0.295
9	H	0.333
10	N	-0.639
11	O	-0.578

	x	y	z	Total
	-3.943	2.199	-0.593	4.553
CHELPG
AIM
ESP

	x	y	z
x	7.764	-0.271	0.092
y	-0.271	6.661	0.024
z	0.092	0.024	4.816

<r²>	119.216
(<r²>)^1/2	10.919

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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