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	hartrees
Energy at 0K	-304.007304
Energy at 298.15K	-304.017635
HF Energy	-304.007304
Nuclear repulsion energy	243.896248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3700	3572	37.11
2	A	3618	3493	30.37
3	A	3583	3459	23.22
4	A	3113	3005	23.96
5	A	3100	2993	30.72
6	A	3037	2932	20.36
7	A	3017	2912	30.12
8	A	2995	2891	43.29
9	A	1769	1708	548.68
10	A	1629	1572	152.06
11	A	1534	1481	3.11
12	A	1508	1456	5.41
13	A	1499	1447	7.51
14	A	1468	1417	8.40
15	A	1426	1377	29.97
16	A	1420	1371	280.03
17	A	1372	1324	37.46
18	A	1307	1262	4.50
19	A	1195	1154	15.88
20	A	1168	1127	1.67
21	A	1117	1079	34.57
22	A	1063	1026	16.32
23	A	989	955	2.41
24	A	897	866	2.63
25	A	831	802	0.83
26	A	766	739	36.77
27	A	591	570	42.18
28	A	555	536	10.74
29	A	513	495	109.29
30	A	469	453	13.91
31	A	369	356	126.44
32	A	360	348	45.57
33	A	269	259	1.88
34	A	199	192	4.03
35	A	103	100	5.13
36	A	58	56	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-2.643	-0.056	-0.092
H2	-2.819	-1.132	-0.062
H3	-3.397	0.436	0.523
H4	-2.754	0.286	-1.123
C5	-1.237	0.275	0.418
H6	-1.086	1.352	0.393
H7	-1.143	-0.061	1.456
N8	-0.205	-0.374	-0.428
H9	-0.333	-1.382	-0.411
N10	1.503	1.186	-0.013
H11	2.494	1.228	0.206
H12	1.333	1.678	-0.889
C13	1.120	-0.148	-0.069
O14	1.898	-1.064	0.182

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0907	1.0903	1.0913	1.5322	2.1545	2.1566	2.4815	2.6828	4.3291	5.3038	4.4102	3.7646	4.6593
H2	1.0907		1.7707	1.7725	2.1708	3.0626	2.5026	2.7461	2.5229	4.9048	5.8199	5.0812	4.0602	4.7233
H3	1.0903	1.7707		1.7726	2.1683	2.4888	2.4903	3.4275	3.6832	4.9858	5.9524	5.0896	4.5930	5.5135
H4	1.0913	1.7725	1.7726		2.1625	2.4925	3.0609	2.7230	3.0254	4.4906	5.4950	4.3236	4.0383	5.0163
C5	1.5322	2.1708	2.1683	2.1625		1.0879	1.0950	1.4843	2.0617	2.9197	3.8569	3.2067	2.4441	3.4169
H6	2.1545	3.0626	2.4888	2.4925	1.0879		1.7696	2.1046	2.9475	2.6261	3.5874	2.7570	2.7079	3.8452
H7	2.1566	2.5026	2.4903	3.0609	1.0950	1.7696		2.1283	2.4264	3.2731	4.0561	3.8279	2.7306	3.4458
N8	2.4815	2.7461	3.4275	2.7230	1.4843	2.1046	2.1283		1.0162	2.3507	3.2025	2.6055	1.3916	2.2957
H9	2.6828	2.5229	3.6832	3.0254	2.0617	2.9475	2.4264	1.0162		3.1821	3.8968	3.5167	1.9365	2.3295
N10	4.3291	4.9048	4.9858	4.4906	2.9197	2.6261	3.2731	2.3507	3.1821		1.0156	1.0193	1.3895	2.2931
H11	5.3038	5.8199	5.9524	5.4950	3.8569	3.5874	4.0561	3.2025	3.8968	1.0156		1.6580	1.9642	2.3690
H12	4.4102	5.0812	5.0896	4.3236	3.2067	2.7570	3.8279	2.6055	3.5167	1.0193	1.6580		2.0130	2.9975
C13	3.7646	4.0602	4.5930	4.0383	2.4441	2.7079	2.7306	1.3916	1.9365	1.3895	1.9642	2.0130		1.2273
O14	4.6593	4.7233	5.5135	5.0163	3.4169	3.8452	3.4458	2.2957	2.3295	2.2931	2.3690	2.9975	1.2273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.458	C1	C5	H7	109.211
C1	C5	N8	110.690	H2	C1	H3	108.564
H2	C1	H4	108.648	H2	C1	C5	110.588
H3	C1	H4	108.687	H3	C1	C5	110.412
H4	C1	C5	109.891	C5	N8	H9	109.656
C5	N8	C13	116.359	H6	C5	H7	108.312
H6	C5	N8	108.837	H7	C5	N8	110.292
N8	C13	N10	115.392	N8	C13	O14	122.339
H9	N8	C13	106.024	N10	C13	O14	122.269
H11	N10	H12	109.134	H11	N10	C13	108.504
H12	N10	C13	112.464

All results from a given calculation for NH₂CONHC₂H₅ (Urea, ethyl-)

using model chemistry: B3LYP/TZVP

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	-0.380
2	H	0.125
3	H	0.128
4	H	0.130
5	C	-0.134
6	H	0.104
7	H	0.139
8	N	-0.295
9	H	0.245
10	N	-0.396
11	H	0.241
12	H	0.221
13	C	0.268
14	O	-0.396

	x	y	z	Total
	-3.407	2.882	-0.494	4.489
CHELPG
AIM
ESP

	x	y	z
x	10.081	-0.223	0.056
y	-0.223	8.352	-0.049
z	0.056	-0.049	6.120

<r²>	203.987
(<r²>)^1/2	14.282

All results from a given calculation for NH2CONHC2H5 (Urea, ethyl-)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for NH₂CONHC₂H₅ (Urea, ethyl-)