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	hartrees
Energy at 0K	-264.454328
Energy at 298.15K	-264.462494
Nuclear repulsion energy	183.365487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3731	3542	32.89
2	A	3684	3497	39.23
3	A	3613	3430	20.81
4	A	3182	3020	14.83
5	A	3106	2949	38.30
6	A	3051	2896	47.04
7	A	1863	1769	454.13
8	A	1667	1582	148.31
9	A	1552	1474	39.90
10	A	1519	1442	12.55
11	A	1517	1440	78.47
12	A	1475	1400	42.67
13	A	1431	1359	100.76
14	A	1227	1165	5.62
15	A	1169	1110	16.43
16	A	1157	1099	14.44
17	A	1097	1042	27.28
18	A	912	866	4.29
19	A	786	746	75.99
20	A	611	580	44.51
21	A	574	545	163.48
22	A	542	514	15.32
23	A	494	469	35.81
24	A	400	380	125.95
25	A	280	266	2.98
26	A	163	155	3.58
27	A	112	106	6.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.860	0.044	0.086
H2	-2.081	0.765	-0.709
H3	-2.679	-0.675	0.097
H4	-1.852	0.577	1.043
H5	-0.614	-1.659	-0.042
N6	-0.626	-0.660	-0.165
C7	0.623	-0.111	-0.020
H8	-0.081	1.785	-0.432
H9	1.568	1.647	-0.066
N10	0.640	1.270	0.049
O11	1.632	-0.788	0.066

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0962	1.0896	1.0957	2.1138	1.4425	2.4901	2.5425	3.7873	2.7849	3.5897
H2	1.0962		1.7554	1.7774	2.9109	2.1081	2.9245	2.2619	3.8086	2.8696	4.0985
H3	1.0896	1.7554		1.7737	2.2912	2.0693	3.3518	3.6165	4.8428	3.8472	4.3124
H4	1.0957	1.7774	1.7737		2.7767	2.1196	2.7804	2.6025	3.7512	2.7714	3.8676
H5	2.1138	2.9109	2.2912	2.7767		1.0067	1.9827	3.5069	3.9619	3.1877	2.4120
N6	1.4425	2.1081	2.0693	2.1196	1.0067		1.3725	2.5192	3.1856	2.3182	2.2735
C7	2.4901	2.9245	3.3518	2.7804	1.9827	1.3725		2.0633	1.9961	1.3820	1.2183
H8	2.5425	2.2619	3.6165	2.6025	3.5069	2.5192	2.0633		1.6946	1.0085	3.1307
H9	3.7873	3.8086	4.8428	3.7512	3.9619	3.1856	1.9961	1.6946		1.0080	2.4397
N10	2.7849	2.8696	3.8472	2.7714	3.1877	2.3182	1.3820	1.0085	1.0080		2.2842
O11	3.5897	4.0985	4.3124	3.8676	2.4120	2.2735	1.2183	3.1307	2.4397	2.2842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	118.231	C1	N6	C7	124.386
H2	C1	H3	106.853	H2	C1	H4	108.367
H2	C1	N6	111.550	H3	C1	H4	108.515
H3	C1	N6	108.819	H4	C1	N6	112.538
H5	N6	C7	111.968	N6	C7	N10	114.621
N6	C7	O11	122.579	C7	N10	H8	118.501
C7	N10	H9	112.326	H8	N10	H9	114.357
N10	C7	O11	122.785

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

using model chemistry: B1B95/6-31G*

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	-0.357
2	H	0.168
3	H	0.185
4	H	0.187
5	H	0.355
6	N	-0.618
7	C	0.699
8	H	0.338
9	H	0.357
10	N	-0.784
11	O	-0.530

	x	y	z	Total
	-3.394	1.894	-0.657	3.942
CHELPG
AIM
ESP

	x	y	z
x	6.822	-0.124	0.169
y	-0.124	5.834	-0.084
z	0.169	-0.084	3.439

<r²>	117.541
(<r²>)^1/2	10.842

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

using model chemistry: B1B95/6-31G*

States and conformations

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