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	hartrees
Energy at 0K	-264.379060
Energy at 298.15K	-264.386934
HF Energy	-264.379060
Nuclear repulsion energy	181.962435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3568	32.11
2	A	3570	3527	37.76
3	A	3493	3450	11.93
4	A	3061	3024	12.20
5	A	2976	2940	34.64
6	A	2933	2897	51.25
7	A	1726	1705	443.29
8	A	1567	1548	124.64
9	A	1470	1453	43.71
10	A	1439	1421	52.99
11	A	1435	1417	20.73
12	A	1397	1380	12.52
13	A	1360	1343	121.92
14	A	1168	1154	3.50
15	A	1112	1099	7.54
16	A	1103	1090	20.74
17	A	1038	1026	29.86
18	A	867	856	4.65
19	A	739	731	25.16
20	A	571	564	22.62
21	A	534	527	73.06
22	A	499	493	68.93
23	A	455	449	21.88
24	A	365	360	117.89
25	A	266	263	4.36
26	A	139	137	2.55
27	A	86	85	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.882	0.053	0.091
H2	-2.085	0.817	-0.676
H3	-2.710	-0.664	0.051
H4	-1.888	0.542	1.079
H5	-0.634	-1.660	-0.046
N6	-0.638	-0.654	-0.176
C7	0.625	-0.113	-0.019
H8	-0.041	1.810	-0.442
H9	1.613	1.638	-0.068
N10	0.671	1.278	0.049
O11	1.632	-0.811	0.070

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1016	1.0960	1.1018	2.1239	1.4552	2.5146	2.5995	3.8405	2.8317	3.6187
H2	1.1016		1.7640	1.7872	2.9392	2.1230	2.9396	2.2842	3.8365	2.8870	4.1262
H3	1.0960	1.7640		1.7843	2.3048	2.0839	3.3807	3.6719	4.8989	3.8988	4.3446
H4	1.1018	1.7872	1.7843		2.7721	2.1370	2.8195	2.7078	3.8436	2.8548	3.9039
H5	2.1239	2.9392	2.3048	2.7721		1.0142	1.9945	3.5423	3.9910	3.2165	2.4225
N6	1.4552	2.1230	2.0839	2.1370	1.0142		1.3834	2.5493	3.2151	2.3453	2.2893
C7	2.5146	2.9396	3.3807	2.8195	1.9945	1.3834		2.0786	2.0116	1.3940	1.2287
H8	2.5995	2.2842	3.6719	2.7078	3.5423	2.5493	2.0786		1.7045	1.0156	3.1516
H9	3.8405	3.8365	4.8989	3.8436	3.9910	3.2151	2.0116	1.7045		1.0152	2.4538
N10	2.8317	2.8870	3.8988	2.8548	3.2165	2.3453	1.3940	1.0156	1.0152		2.3003
O11	3.6187	4.1262	4.3446	3.9039	2.4225	2.2893	1.2287	3.1516	2.4538	2.3003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	117.542	C1	N6	C7	124.697
H2	C1	H3	106.772	H2	C1	H4	108.411
H2	C1	N6	111.522	H3	C1	H4	108.553
H3	C1	N6	108.719	H4	C1	N6	112.656
H5	N6	C7	111.659	N6	C7	N10	115.220
N6	C7	O11	122.315	C7	N10	H8	118.387
C7	N10	H9	112.267	H8	N10	H9	114.139
N10	C7	O11	122.460

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.201
2	H	0.086
3	H	0.093
4	H	0.116
5	H	0.172
6	N	-0.186
7	C	0.219
8	H	0.152
9	H	0.180
10	N	-0.281
11	O	-0.350

	x	y	z	Total
	-3.595	1.944	-0.594	4.130
CHELPG
AIM
ESP

	x	y	z
x	8.562	-0.138	0.058
y	-0.138	7.300	-0.053
z	0.058	-0.053	4.939

<r²>	120.100
(<r²>)^1/2	10.959

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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