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	hartrees
Energy at 0K	-303.820726
Energy at 298.15K	-303.830989
HF Energy	-303.820726
Nuclear repulsion energy	243.151995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3586	28.24
2	A	3565	3514	22.93
3	A	3517	3466	10.71
4	A	3069	3025	27.37
5	A	3056	3012	35.27
6	A	2987	2944	24.81
7	A	2963	2921	35.35
8	A	2940	2898	49.11
9	A	1731	1706	489.60
10	A	1602	1579	133.57
11	A	1501	1479	2.58
12	A	1480	1459	5.59
13	A	1471	1450	6.90
14	A	1436	1415	5.30
15	A	1394	1374	4.03
16	A	1382	1362	272.80
17	A	1342	1323	49.56
18	A	1282	1264	5.69
19	A	1166	1149	13.90
20	A	1141	1125	1.33
21	A	1098	1082	43.24
22	A	1038	1023	16.26
23	A	967	953	1.99
24	A	876	864	2.06
25	A	817	805	1.09
26	A	739	729	32.39
27	A	583	574	48.81
28	A	544	536	7.84
29	A	509	501	132.13
30	A	477	470	20.66
31	A	375	370	117.35
32	A	358	353	8.46
33	A	267	264	2.12
34	A	197	194	3.47
35	A	101	100	5.71
36	A	53	53	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-2.631	-0.221	-0.006
H2	-2.714	-1.014	0.747
H3	-3.448	0.488	0.163
H4	-2.764	-0.669	-0.997
C5	-1.284	0.488	0.095
H6	-1.248	1.292	-0.654
H7	-1.179	0.960	1.084
N8	-0.193	-0.453	-0.151
H9	-0.395	-1.434	-0.014
N10	1.475	1.177	0.042
H11	2.460	1.358	-0.092
H12	0.855	1.855	-0.378
C13	1.154	-0.175	-0.020
O14	2.003	-1.057	0.060

	C1	H2	H3	H4	C5	H6	H7	N8	H9	N10	H11	H12	C13	O14
C1		1.0967	1.0947	1.0956	1.5254	2.1500	2.1661	2.4530	2.5440	4.3380	5.3305	4.0737	3.7857	4.7094
H2	1.0967		1.7707	1.7784	2.1732	3.0708	2.5228	2.7334	2.4760	4.7794	5.7524	4.7144	4.0313	4.7664
H3	1.0947	1.7707		1.7755	2.1651	2.4810	2.4939	3.4024	3.6119	4.9727	5.9768	4.5467	4.6534	5.6667
H4	1.0956	1.7784	1.7755		2.1727	2.5023	3.0817	2.7149	2.6765	4.7390	5.6754	4.4545	4.0683	4.8981
C5	1.5254	2.1732	2.1651	2.1727		1.1004	1.1011	1.4609	2.1199	2.8445	3.8479	2.5818	2.5293	3.6320
H6	2.1500	3.0708	2.4810	2.5023	1.1004		1.7716	2.1004	2.9275	2.8133	3.7506	2.1939	2.8858	4.0744
H7	2.1661	2.5228	2.4939	3.0817	1.1011	1.7716		2.1195	2.7478	2.8597	3.8449	2.6600	2.8198	3.9042
N8	2.4530	2.7334	3.4024	2.7149	1.4609	2.1004	2.1195		1.0108	2.3406	3.2124	2.5444	1.3822	2.2878
H9	2.5440	2.4760	3.6119	2.6765	2.1199	2.9275	2.7478	1.0108		3.2122	3.9934	3.5366	1.9961	2.4284
N10	4.3380	4.7794	4.9727	4.7390	2.8445	2.8133	2.8597	2.3406	3.2122		1.0099	1.0104	1.3914	2.2961
H11	5.3305	5.7524	5.9768	5.6754	3.8479	3.7506	3.8449	3.2124	3.9934	1.0099		1.7044	2.0146	2.4625
H12	4.0737	4.7144	4.5467	4.4545	2.5818	2.1939	2.6600	2.5444	3.5366	1.0104	1.7044		2.0829	3.1607
C13	3.7857	4.0313	4.6534	4.0683	2.5293	2.8858	2.8198	1.3822	1.9961	1.3914	2.0146	2.0829		1.2267
O14	4.7094	4.7664	5.6667	4.8981	3.6320	4.0744	3.9042	2.2878	2.4284	2.2961	2.4625	3.1607	1.2267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.849	C1	C5	H7	110.064
C1	C5	N8	110.432	H2	C1	H3	107.811
H2	C1	H4	108.427	H2	C1	C5	110.890
H3	C1	H4	108.317	H3	C1	C5	110.371
H4	C1	C5	110.922	C5	N8	H9	116.943
C5	N8	C13	125.633	H6	C5	H7	107.172
H6	C5	N8	109.378	H7	C5	N8	110.865
N8	C13	N10	115.109	N8	C13	O14	122.429
H9	N8	C13	112.121	N10	C13	O14	122.450
H11	N10	H12	115.057	H11	N10	C13	113.111
H12	N10	C13	119.431

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

using model chemistry: B97D3/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	-0.355
2	H	0.118
3	H	0.122
4	H	0.123
5	C	-0.131
6	H	0.095
7	H	0.129
8	N	-0.256
9	H	0.238
10	N	-0.365
11	H	0.233
12	H	0.213
13	C	0.204
14	O	-0.368

	x	y	z	Total
	-3.302	2.741	-0.532	4.324
CHELPG
AIM
ESP

	x	y	z
x	10.527	-0.202	0.078
y	-0.202	8.646	-0.058
z	0.078	-0.058	6.256

<r²>	204.524
(<r²>)^1/2	14.301

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

using model chemistry: B97D3/TZVP

States and conformations

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