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	hartrees
Energy at 0K	-303.892102
Energy at 298.15K	-303.902502
HF Energy	-303.892102
Nuclear repulsion energy	243.238620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3511	21.55
2	A	3584	3439	18.80
3	A	3542	3398	10.71
4	A	3140	3013	29.19
5	A	3126	2999	38.69
6	A	3056	2932	24.55
7	A	3043	2920	38.22
8	A	3016	2893	43.85
9	A	1811	1737	418.70
10	A	1662	1594	132.88
11	A	1563	1500	2.34
12	A	1543	1480	5.61
13	A	1536	1474	5.74
14	A	1470	1410	10.10
15	A	1448	1389	3.24
16	A	1436	1377	263.39
17	A	1372	1316	36.08
18	A	1313	1260	6.16
19	A	1202	1153	16.45
20	A	1173	1125	1.82
21	A	1136	1090	40.57
22	A	1069	1026	13.33
23	A	991	951	1.70
24	A	900	863	1.01
25	A	822	788	0.76
26	A	767	736	79.66
27	A	613	588	40.61
28	A	591	567	178.86
29	A	544	522	22.26
30	A	495	475	46.13
31	A	403	386	82.88
32	A	352	338	0.37
33	A	271	260	2.60
34	A	191	183	2.32
35	A	119	114	8.09
36	A	55	53	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-2.630	-0.222	0.001
H2	-2.704	-1.029	0.739
H3	-3.448	0.481	0.188
H4	-2.766	-0.652	-0.998
C5	-1.281	0.489	0.105
H6	-1.257	1.309	-0.627
H7	-1.166	0.938	1.102
N8	-0.194	-0.446	-0.177
H9	-0.393	-1.431	-0.050
N10	1.470	1.177	0.040
H11	2.462	1.355	-0.052
H12	0.873	1.853	-0.422
C13	1.155	-0.176	-0.024
O14	1.999	-1.060	0.074

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0963	1.0944	1.0952	1.5288	2.1504	2.1685	2.4531	2.5428	4.3323	5.3306	4.0934	3.7855	4.7051
H2	1.0963		1.7711	1.7780	2.1753	3.0702	2.5234	2.7350	2.4742	4.7723	5.7437	4.7378	4.0250	4.7498
H3	1.0944	1.7711		1.7759	2.1686	2.4799	2.4998	3.4030	3.6110	4.9688	5.9784	4.5743	4.6542	5.6618
H4	1.0952	1.7780	1.7759		2.1731	2.5023	3.0815	2.7076	2.6706	4.7291	5.6788	4.4550	4.0679	4.9012
C5	1.5288	2.1753	2.1686	2.1731		1.0991	1.0999	1.4611	2.1205	2.8360	3.8443	2.6032	2.5281	3.6273
H6	2.1504	3.0702	2.4799	2.5023	1.0991		1.7699	2.1005	2.9300	2.8099	3.7627	2.2076	2.8957	4.0872
H7	2.1685	2.5234	2.4998	3.0815	1.0999	1.7699		2.1212	2.7457	2.8519	3.8296	2.7051	2.8105	3.8821
N8	2.4531	2.7350	3.4030	2.7076	1.4611	2.1005	2.1212		1.0129	2.3345	3.2109	2.5460	1.3840	2.2911
H9	2.5428	2.4742	3.6110	2.6706	2.1205	2.9300	2.7457	1.0129		3.2067	3.9891	3.5390	1.9934	2.4245
N10	4.3323	4.7723	4.9688	4.7291	2.8360	2.8099	2.8519	2.3345	3.2067		1.0117	1.0129	1.3909	2.2993
H11	5.3306	5.7437	5.9784	5.6788	3.8443	3.7627	3.8296	3.2109	3.9891	1.0117		1.7053	2.0129	2.4622
H12	4.0934	4.7378	4.5743	4.4550	2.6032	2.2076	2.7051	2.5460	3.5390	1.0129	1.7053		2.0864	3.1620
C13	3.7855	4.0250	4.6542	4.0679	2.5281	2.8957	2.8105	1.3840	1.9934	1.3909	2.0129	2.0864		1.2263
O14	4.7051	4.7498	5.6618	4.9012	3.6273	4.0872	3.8821	2.2911	2.4245	2.2993	2.4622	3.1620	1.2263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.726	C1	C5	H7	110.097
C1	C5	N8	110.240	H2	C1	H3	107.891
H2	C1	H4	108.452	H2	C1	C5	110.845
H3	C1	H4	108.396	H3	C1	C5	110.430
H4	C1	C5	110.733	C5	N8	H9	116.818
C5	N8	C13	125.365	H6	C5	H7	107.195
H6	C5	N8	109.446	H7	C5	N8	111.057
N8	C13	N10	114.549	N8	C13	O14	122.621
H9	N8	C13	111.594	N10	C13	O14	122.813
H11	N10	H12	114.758	H11	N10	C13	112.866
H12	N10	C13	119.623

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

using model chemistry: TPSSh/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	-0.511
2	H	0.169
3	H	0.174
4	H	0.178
5	C	-0.140
6	H	0.155
7	H	0.175
8	N	-0.626
9	H	0.344
10	N	-0.779
11	H	0.350
12	H	0.333
13	C	0.709
14	O	-0.531

	x	y	z	Total
	-2.987	2.531	-0.641	3.967
CHELPG
AIM
ESP

	x	y	z
x	9.136	-0.164	0.156
y	-0.164	7.506	-0.125
z	0.156	-0.125	4.932

<r²>	203.188
(<r²>)^1/2	14.254

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

using model chemistry: TPSSh/6-31G*

States and conformations

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