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	hartrees
Energy at 0K	-264.582932
Energy at 298.15K	-264.591020
Nuclear repulsion energy	183.378332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3581	34.76
2	A	3692	3532	41.64
3	A	3624	3467	21.57
4	A	3152	3016	16.06
5	A	3076	2943	39.95
6	A	3025	2894	49.26
7	A	1834	1755	498.44
8	A	1638	1567	158.45
9	A	1529	1463	58.81
10	A	1499	1434	75.10
11	A	1491	1427	18.13
12	A	1466	1402	14.76
13	A	1418	1356	114.74
14	A	1218	1165	5.56
15	A	1157	1107	15.17
16	A	1148	1098	16.73
17	A	1087	1039	29.23
18	A	904	865	5.18
19	A	791	757	50.98
20	A	600	574	31.48
21	A	557	533	75.24
22	A	527	504	78.41
23	A	481	460	24.95
24	A	380	363	144.53
25	A	278	266	3.91
26	A	147	140	3.70
27	A	97	93	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.868	0.049	0.073
H2	-2.072	0.765	-0.731
H3	-2.686	-0.671	0.068
H4	-1.890	0.584	1.029
H5	-0.621	-1.656	-0.042
N6	-0.627	-0.656	-0.140
C7	0.625	-0.112	-0.017
H8	-0.078	1.797	-0.390
H9	1.582	1.642	-0.066
N10	0.656	1.266	0.047
O11	1.628	-0.794	0.055

	C1	H2	H3	H4	H5	N6	C7	H8	H9	N10	O11
C1		1.0957	1.0891	1.0952	2.1158	1.4431	2.5005	2.5450	3.8033	2.8031	3.5961
H2	1.0957		1.7535	1.7778	2.9054	2.1109	2.9247	2.2713	3.8166	2.8812	4.0908
H3	1.0891	1.7535		1.7699	2.2903	2.0686	3.3589	3.6196	4.8563	3.8631	4.3150
H4	1.0952	1.7778	1.7699		2.7885	2.1209	2.8116	2.6015	3.7913	2.8129	3.9013
H5	2.1158	2.9054	2.2903	2.7885		1.0047	1.9846	3.5129	3.9667	3.1909	2.4102
N6	1.4431	2.1109	2.0686	2.1209	1.0047		1.3714	2.5265	3.1893	2.3195	2.2676
C7	2.5005	2.9247	3.3589	2.8116	1.9846	1.3714		2.0680	1.9988	1.3802	1.2144
H8	2.5450	2.2713	3.6196	2.6015	3.5129	2.5265	2.0680		1.6984	1.0057	3.1334
H9	3.8033	3.8166	4.8563	3.7913	3.9667	3.1893	1.9988	1.6984		1.0056	2.4396
N10	2.8031	2.8812	3.8631	2.8129	3.1909	2.3195	1.3802	1.0057	1.0056		2.2778
O11	3.5961	4.0908	4.3150	3.9013	2.4102	2.2676	1.2144	3.1334	2.4396	2.2778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N6	H5	118.519	C1	N6	C7	125.331
H2	C1	H3	106.759	H2	C1	H4	108.476
H2	C1	N6	111.765	H3	C1	H4	108.244
H3	C1	N6	108.750	H4	C1	N6	112.624
H5	N6	C7	112.363	N6	C7	N10	114.908
N6	C7	O11	122.431	C7	N10	H8	119.338
C7	N10	H9	112.870	H8	N10	H9	115.212
N10	C7	O11	122.647

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	-0.215
2	H	0.122
3	H	0.133
4	H	0.139
5	H	0.245
6	N	-0.461
7	C	0.487
8	H	0.218
9	H	0.237
10	N	-0.491
11	O	-0.415

	x	y	z	Total
	-3.513	2.002	-0.600	4.088
CHELPG
AIM
ESP

	x	y	z
x	7.192	-0.123	0.100
y	-0.123	6.130	-0.054
z	0.100	-0.054	3.951

<r²>	118.068
(<r²>)^1/2	10.866

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-)