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	hartrees
Energy at 0K	-263.015575
Energy at 298.15K	-263.023626
Nuclear repulsion energy	181.786355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3571	36.60
2	A	3634	3486	38.19
3	A	3594	3448	28.55
4	A	3142	3014	13.09
5	A	3050	2926	51.25
6	A	3008	2886	44.09
7	A	1780	1708	348.53
8	A	1671	1604	109.32
9	A	1587	1522	37.41
10	A	1553	1490	8.37
11	A	1514	1453	65.44
12	A	1470	1410	1.42
13	A	1412	1355	230.68
14	A	1204	1155	1.62
15	A	1167	1120	1.18
16	A	1136	1090	29.39
17	A	1077	1033	25.52
18	A	890	853	5.17
19	A	807	775	121.79
20	A	571	547	7.70
21	A	560	537	171.11
22	A	532	510	9.29
23	A	483	464	0.76
24	A	384	369	237.18
25	A	292	280	3.87
26	A	154	148	3.62
27	A	75	72	5.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.883	0.026	-0.000
H2	2.003	0.656	0.894
H3	2.698	-0.704	-0.001
H4	2.002	0.657	-0.893
H5	0.608	-1.699	0.001
N6	0.615	-0.688	0.000
C7	-0.636	-0.102	0.000
H8	0.221	1.833	0.000
H9	-1.516	1.739	0.000
N10	-0.619	1.275	-0.000
O11	-1.684	-0.767	-0.000

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.1003	1.0933	1.1003	2.1454	1.4550	2.5226	2.4554	3.8069	2.7972	3.6546
H2	1.1003		1.7699	1.7876	2.8795	2.1285	2.8880	2.3154	3.7896	2.8393	4.0525
H3	1.0933	1.7699		1.7698	2.3148	2.0822	3.3874	3.5452	4.8708	3.8624	4.3822
H4	1.1003	1.7876	1.7698		2.8801	2.1283	2.8868	2.3136	3.7876	2.8373	4.0515
H5	2.1454	2.8795	2.3148	2.8801		1.0113	2.0238	3.5532	4.0414	3.2174	2.4739
N6	1.4550	2.1285	2.0822	2.1283	1.0113		1.3816	2.5516	3.2302	2.3191	2.3009
C7	2.5226	2.8880	3.3874	2.8868	2.0238	1.3816		2.1169	2.0413	1.3778	1.2413
H8	2.4554	2.3154	3.5452	2.3136	3.5532	2.5516	2.1169		1.7399	1.0088	3.2239
H9	3.8069	3.7896	4.8708	3.7876	4.0414	3.2302	2.0413	1.7399		1.0098	2.5124
N10	2.7972	2.8393	3.8624	2.8373	3.2174	2.3191	1.3778	1.0088	1.0098		2.3037
O11	3.6546	4.0525	4.3822	4.0515	2.4739	2.3009	1.2413	3.2239	2.5124	2.3037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	119.813	C1	N6	C7	125.561
H2	C1	H3	107.568	H2	C1	H4	108.637
H2	C1	N6	112.066	H3	C1	H4	107.561
H3	C1	N6	108.763	H4	C1	N6	112.050
H5	N6	C7	114.625	N6	C7	N10	114.371
N6	C7	O11	122.538	C7	N10	H8	124.271
C7	N10	H9	116.661	H8	N10	H9	119.069
N10	C7	O11	123.092

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

using model chemistry: B3PW91/3-21G*

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
1	C	-0.449
2	H	0.216
3	H	0.237
4	H	0.216
5	H	0.340
6	N	-0.736
7	C	0.879
8	H	0.326
9	H	0.337
10	N	-0.819
11	O	-0.549

	x	y	z	Total
	3.758	2.188	0.001	4.348
CHELPG
AIM
ESP

<r²>	119.520
(<r²>)^1/2	10.933

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

using model chemistry: B3PW91/3-21G*

States and conformations

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