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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	-224.726643
Energy at 298.15K	-224.732799
HF Energy	-224.029015
Nuclear repulsion energy	122.923407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3713	3598	49.16
2	A	3584	3473	4.33
3	A	1786	1731	412.57
4	A	1620	1570	1.67
5	A	1177	1141	4.99
6	A	955	926	11.28
7	A	579	561	83.38
8	A	473	459	3.10
9	A	376	364	71.85
10	B	3713	3598	31.27
11	B	3581	3471	54.72
12	B	1629	1579	182.87
13	B	1415	1371	199.85
14	B	1055	1023	26.40
15	B	771	747	53.59
16	B	575	558	127.18
17	B	541	525	142.59
18	B	436	423	102.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.373
N3	0.000	1.165	-0.620
N4	0.000	-1.165	-0.620
H5	0.224	1.988	-0.072
H6	0.474	1.122	-1.514
H7	-0.224	-1.988	-0.072
H8	-0.474	-1.122	-1.514

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2291	1.3929	1.3929	2.0120	2.0574	2.0120	2.0574
O2	1.2291		2.3081	2.3081	2.4675	3.1337	2.4675	3.1337
N3	1.3929	2.3081		2.3302	1.0136	1.0136	3.2081	2.5012
N4	1.3929	2.3081	2.3302		3.2081	2.5012	1.0136	1.0136
H5	2.0120	2.4675	1.0136	3.2081		1.7013	4.0009	3.4985
H6	2.0574	3.1337	1.0136	2.5012	1.7013		3.4985	2.4360
H7	2.0120	2.4675	3.2081	1.0136	4.0009	3.4985		1.7013
H8	2.0574	3.1337	2.5012	1.0136	3.4985	2.4360	1.7013

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.503	C1	N3	H6	116.627
C1	N4	H7	112.503	C1	N4	H8	116.627
O2	C1	N3	123.233	O2	C1	N4	123.233
N3	C1	N4	113.534	H5	N3	H6	114.122
H7	N4	H8	114.122

	hartrees
Energy at 0K	-224.724954
Energy at 298.15K	-224.730627
HF Energy	-224.027595
Nuclear repulsion energy	122.978083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3629	53.19
2	A'	3608	3497	7.75
3	A'	1777	1722	447.01
4	A'	1631	1581	12.00
5	A'	1169	1133	4.61
6	A'	963	933	13.72
7	A'	761	737	14.43
8	A'	537	521	37.24
9	A'	479	464	18.31
10	A'	399	386	331.17
11	A"	3742	3627	34.12
12	A"	3601	3490	61.35
13	A"	1624	1574	212.61
14	A"	1420	1376	196.19
15	A"	1019	988	21.86
16	A"	565	548	23.17
17	A"	406	393	73.23
18	A"	148	143	35.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.140	0.000
O2	0.039	1.370	0.000
N3	0.039	-0.608	1.168
N4	0.039	-0.608	-1.168
H5	-0.167	-0.075	2.003
H6	-0.285	-1.566	1.163
H7	-0.167	-0.075	-2.003
H8	-0.285	-1.566	-1.163

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2307	1.3877	1.3877	2.0220	2.0849	2.0220	2.0849
O2	1.2307		2.2976	2.2976	2.4788	3.1746	2.4788	3.1746
N3	1.3877	2.2976		2.3365	1.0117	1.0111	3.2224	2.5410
N4	1.3877	2.2976	2.3365		3.2224	2.5410	1.0117	1.0111
H5	2.0220	2.4788	1.0117	3.2224		1.7151	4.0060	3.5012
H6	2.0849	3.1746	1.0111	2.5410	1.7151		3.5012	2.3257
H7	2.0220	2.4788	3.2224	1.0117	4.0060	3.5012		1.7151
H8	2.0849	3.1746	2.5410	1.0111	3.5012	2.3257	1.7151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.942	C1	N3	H6	119.901
C1	N4	H7	113.942	C1	N4	H8	119.901
O2	C1	N3	122.567	O2	C1	N4	122.567
N3	C1	N4	114.679	H5	N3	H6	115.967
H7	N4	H8	115.967

	hartrees
Energy at 0K	-224.724186
Energy at 298.15K
HF Energy	-224.027439
Nuclear repulsion energy	123.155088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3795	3678	71.68
2	A₁	3646	3533	9.15
3	A₁	1773	1719	501.89
4	A₁	1625	1575	0.38
5	A₁	1137	1102	0.90
6	A₁	974	944	13.10
7	A₁	475	460	2.35
8	A₂	363	352	0.00
9	A₂	389i	377i	0.00
10	B₁	764	740	1.32
11	B₁	568	550	9.51
12	B₁	300i	291i	430.53
13	B₂	3793	3676	42.13
14	B₂	3639	3527	87.81
15	B₂	1630	1579	277.73
16	B₂	1426	1383	212.83
17	B₂	988	957	14.60
18	B₂	557	540	13.42

Atom	y (Å)	z (Å)
C1	0.000	0.141
O2	0.000	1.373
N3	1.162	-0.602
N4	-1.162	-0.602
H5	2.032	-0.092
H6	1.179	-1.609
H7	-2.032	-0.092
H8	-1.179	-1.609

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2321	1.3793	1.3793	2.0454	2.1103	2.0454	2.1103
O2	1.2321		2.2916	2.2916	2.5054	3.2070	2.5054	3.2070
N3	1.3793	2.2916		2.3241	1.0082	1.0076	3.2345	2.5482
N4	1.3793	2.2916	2.3241		3.2345	2.5482	1.0082	1.0076
H5	2.0454	2.5054	1.0082	3.2345		1.7406	4.0641	3.5509
H6	2.1103	3.2070	1.0076	2.5482	1.7406		3.5509	2.3571
H7	2.0454	2.5054	3.2345	1.0082	4.0641	3.5509		1.7406
H8	2.1103	3.2070	2.5482	1.0076	3.5509	2.3571	1.7406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.046	C1	N3	H6	123.534
C1	N4	H7	117.046	C1	N4	H8	123.534
O2	C1	N3	122.597	O2	C1	N4	122.597
N3	C1	N4	114.807	H5	N3	H6	119.420
H7	N4	H8	119.420

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)