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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	CS	¹A^'
1	3	no	C2V	¹A₁

	hartrees
Energy at 0K	-225.027536
Energy at 298.15K
HF Energy	-224.084772
Nuclear repulsion energy	124.038975

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.358
N3	0.000	1.157	-0.613
N4	0.000	-1.157	-0.613
H5	-0.227	1.972	-0.070
H6	-0.467	1.111	-1.503
H7	0.227	-1.972	-0.070
H8	0.467	-1.111	-1.503

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2133	1.3827	1.3827	1.9967	2.0408	1.9967	2.0408
O2	1.2133		2.2853	2.2853	2.4453	3.1040	2.4453	3.1040
N3	1.3827	2.2853		2.3134	1.0057	1.0057	3.1837	2.4800
N4	1.3827	2.2853	2.3134		3.1837	2.4800	1.0057	1.0057
H5	1.9967	2.4453	1.0057	3.1837		1.6890	3.9703	3.4696
H6	2.0408	3.1040	1.0057	2.4800	1.6890		3.4696	2.4094
H7	1.9967	2.4453	3.1837	1.0057	3.9703	3.4696		1.6890
H8	2.0408	3.1040	2.4800	1.0057	3.4696	2.4094	1.6890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.480	C1	N3	H6	116.516
C1	N4	H7	112.480	C1	N4	H8	116.516
O2	C1	N3	123.223	O2	C1	N4	123.223
N3	C1	N4	113.553	H5	N3	H6	114.226
H7	N4	H8	114.226

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-225.025806
Energy at 298.15K
HF Energy	-224.083639
Nuclear repulsion energy	124.099527

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.141	0.000
O2	-0.039	1.355	0.000
N3	-0.039	-0.603	1.159
N4	-0.039	-0.603	-1.159
H5	0.169	-0.074	1.987
H6	0.286	-1.552	1.149
H7	0.169	-0.074	-1.987
H8	0.286	-1.552	-1.149

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2150	1.3775	1.3775	2.0064	2.0669	2.0064	2.0669
O2	1.2150		2.2754	2.2754	2.4565	3.1428	2.4565	3.1428
N3	1.3775	2.2754		2.3186	1.0038	1.0033	3.1971	2.5171
N4	1.3775	2.2754	2.3186		3.1971	2.5171	1.0038	1.0033
H5	2.0064	2.4565	1.0038	3.1971		1.7025	3.9738	3.4688
H6	2.0669	3.1428	1.0033	2.5171	1.7025		3.4688	2.2985
H7	2.0064	2.4565	3.1971	1.0038	3.9738	3.4688		1.7025
H8	2.0669	3.1428	2.5171	1.0033	3.4688	2.2985	1.7025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.902	C1	N3	H6	119.661
C1	N4	H7	113.902	C1	N4	H8	119.661
O2	C1	N3	122.611	O2	C1	N4	122.611
N3	C1	N4	114.618	H5	N3	H6	116.044
H7	N4	H8	116.044

	hartrees
Energy at 0K	-225.024927
Energy at 298.15K
HF Energy	-224.083743
Nuclear repulsion energy	124.282656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3782	3645
2	A₁	3658	3525
3	A₁	1792	1727
4	A₁	1641	1581
5	A₁	1138	1097
6	A₁	978	942
7	A₁	476	458
8	A₂	364	350
9	A₂	402i	388i
10	B₁	782	753
11	B₁	574	554
12	B₁	318i	306i
13	B₂	3781	3644
14	B₂	3649	3517
15	B₂	1637	1578
16	B₂	1434	1382
17	B₂	984	949
18	B₂	561	540

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2171	1.3686	1.3686	2.0288	2.0936	2.0288	2.0936
O2	1.2171		2.2688	2.2688	2.4815	3.1766	2.4815	3.1766
N3	1.3686	2.2688		2.3067	1.0000	0.9996	3.2092	2.5293
N4	1.3686	2.2688	2.3067		3.2092	2.5293	1.0000	0.9996
H5	2.0288	2.4815	1.0000	3.2092		1.7270	4.0313	3.5237
H6	2.0936	3.1766	0.9996	2.5293	1.7270		3.5237	2.3402
H7	2.0288	2.4815	3.2092	1.0000	4.0313	3.5237		1.7270
H8	2.0936	3.1766	2.5293	0.9996	3.5237	2.3402	1.7270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.006	C1	N3	H6	123.525
C1	N4	H7	117.006	C1	N4	H8	123.525
O2	C1	N3	122.568	O2	C1	N4	122.568
N3	C1	N4	114.865	H5	N3	H6	119.469
H7	N4	H8	119.469

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)