CCCBDB calculation results Page

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

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-225.082515
Energy at 298.15K	-225.088614
HF Energy	-225.082515
Nuclear repulsion energy	122.862144

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3570	18.95
2	A	3489	3458	0.86
3	A	1770	1754	345.53
4	A	1579	1565	0.02
5	A	1146	1135	3.30
6	A	927	919	6.23
7	A	581	576	80.83
8	A	458	454	2.64
9	A	375	371	62.67
10	B	3602	3569	25.72
11	B	3484	3452	24.48
12	B	1581	1567	184.58
13	B	1375	1363	184.69
14	B	1012	1003	26.19
15	B	757	750	70.06
16	B	566	561	127.15
17	B	529	525	140.36
18	B	438	434	114.46

Unscaled Zero Point Vibrational Energy (zpe) 13635.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 13511.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G**

A	B	C
0.36650	0.34230	0.17874

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.370
N3	0.000	1.167	-0.619
N4	0.000	-1.167	-0.619
H5	0.224	1.989	-0.066
H6	0.470	1.134	-1.521
H7	-0.224	-1.989	-0.066
H8	-0.470	-1.134	-1.521

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2243	1.3953	1.3953	2.0131	2.0701	2.0131	2.0701
O2	1.2243		2.3063	2.3063	2.4640	3.1409	2.4640	3.1409
N3	1.3953	2.3063		2.3337	1.0161	1.0172	3.2120	2.5158
N4	1.3953	2.3063	2.3337		3.2120	2.5158	1.0161	1.0172
H5	2.0131	2.4640	1.0161	3.2120		1.7048	4.0038	3.5150
H6	2.0701	3.1409	1.0172	2.5158	1.7048		3.5150	2.4558
H7	2.0131	2.4640	3.2120	1.0161	4.0038	3.5150		1.7048
H8	2.0701	3.1409	2.5158	1.0172	3.5150	2.4558	1.7048

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.242	C1	N3	H6	117.342
C1	N4	H7	112.242	C1	N4	H8	117.342
O2	C1	N3	123.253	O2	C1	N4	123.253
N3	C1	N4	113.494	H5	N3	H6	113.953
H7	N4	H8	113.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.367
2	O	-0.350
3	N	-0.446
4	N	-0.446
5	H	0.226
6	H	0.211
7	H	0.226
8	H	0.211

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-3.495	3.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.631	3.358	0.000
y	3.358	-17.905	0.000
z	0.000	0.000	-24.845

Traceless
	x	y	z
x	-3.256	3.358	0.000
y	3.358	6.833	0.000
z	0.000	0.000	-3.578

Polar
3z²-r²	-7.155
x²-y²	-6.726
xy	3.358
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.614	0.224	0.000
y	0.224	5.261	0.000
z	0.000	0.000	5.238

<r²> (average value of r²) Å²

<r²>	69.269
(<r²>)^1/2	8.323

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-225.080717
Energy at 298.15K	-225.086354
HF Energy	-225.080717
Nuclear repulsion energy	122.897267

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3631	3598	19.89
2	A'	3512	3480	5.41
3	A'	1761	1745	364.15
4	A'	1586	1572	14.26
5	A'	1140	1129	3.19
6	A'	934	926	7.68
7	A'	743	736	20.41
8	A'	537	532	45.15
9	A'	465	461	25.13
10	A'	404	400	319.58
11	A"	3629	3596	33.80
12	A"	3501	3469	22.19
13	A"	1573	1559	204.00
14	A"	1380	1367	185.96
15	A"	979	970	23.37
16	A"	554	549	23.67
17	A"	404	401	72.13
18	A"	157	155	38.90

Unscaled Zero Point Vibrational Energy (zpe) 13445.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 13322.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G**

A	B	C
0.36959	0.34077	0.17824

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.142	0.000
O2	0.040	1.368	0.000
N3	0.040	-0.609	1.170
N4	0.040	-0.609	-1.170
H5	-0.163	-0.068	2.004
H6	-0.289	-1.569	1.178
H7	-0.163	-0.068	-2.004
H8	-0.289	-1.569	-1.178

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2259	1.3905	1.3905	2.0220	2.0983	2.0220	2.0983
O2	1.2259		2.2966	2.2966	2.4736	3.1811	2.4736	3.1811
N3	1.3905	2.2966		2.3397	1.0143	1.0151	3.2258	2.5577
N4	1.3905	2.2966	2.3397		3.2258	2.5577	1.0143	1.0151
H5	2.0220	2.4736	1.0143	3.2258		1.7177	4.0078	3.5202
H6	2.0983	3.1811	1.0151	2.5577	1.7177		3.5202	2.3558
H7	2.0220	2.4736	3.2258	1.0143	4.0078	3.5202		1.7177
H8	2.0983	3.1811	2.5577	1.0151	3.5202	2.3558	1.7177

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.533	C1	N3	H6	120.645
C1	N4	H7	113.533	C1	N4	H8	120.645
O2	C1	N3	122.624	O2	C1	N4	122.624
N3	C1	N4	114.557	H5	N3	H6	115.650
H7	N4	H8	115.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.385
2	O	-0.359
3	N	-0.444
4	N	-0.444
5	H	0.229
6	H	0.201
7	H	0.229
8	H	0.201

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.646	-3.828	0.000	4.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.243	1.743	0.000
y	1.743	-24.216	0.000
z	0.000	0.000	-17.306

Traceless
	x	y	z
x	-4.482	1.743	0.000
y	1.743	-2.942	0.000
z	0.000	0.000	7.424

Polar
3z²-r²	14.847
x²-y²	-1.027
xy	1.743
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.526	0.163	0.000
y	0.163	5.250	0.000
z	0.000	0.000	5.291

<r²> (average value of r²) Å²

<r²>	69.325
(<r²>)^1/2	8.326

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-225.079931
Energy at 298.15K
HF Energy	-225.079931
Nuclear repulsion energy	123.039604

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3679	3645	31.60
2	A₁	3547	3515	2.68
3	A₁	1759	1743	399.54
4	A₁	1572	1558	1.16
5	A₁	1108	1098	0.16
6	A₁	944	936	6.77
7	A₁	462	458	3.36
8	A₂	346	343	0.00
9	A₂	406i	402i	0.00
10	B₁	745	739	3.16
11	B₁	554	549	10.31
12	B₁	300i	298i	440.24
13	B₂	3676	3643	45.86
14	B₂	3536	3503	37.32
15	B₂	1567	1553	277.37
16	B₂	1384	1371	191.69
17	B₂	947	939	14.26
18	B₂	545	540	13.37

Unscaled Zero Point Vibrational Energy (zpe) 12832.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12715.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G**

A	B	C
0.37030	0.34270	0.17798

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.371
N3	1.164	-0.602
N4	-1.164	-0.602
H5	2.033	-0.084
H6	1.197	-1.613
H7	-2.033	-0.084
H8	-1.197	-1.613

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2272	1.3827	1.3827	2.0455	2.1257	2.0455	2.1257
O2	1.2272		2.2908	2.2908	2.4998	3.2151	2.4998	3.2151
N3	1.3827	2.2908		2.3289	1.0111	1.0118	3.2389	2.5686
N4	1.3827	2.2908	2.3289		3.2389	2.5686	1.0111	1.0118
H5	2.0455	2.4998	1.0111	3.2389		1.7428	4.0657	3.5733
H6	2.1257	3.2151	1.0118	2.5686	1.7428		3.5733	2.3936
H7	2.0455	2.4998	3.2389	1.0111	4.0657	3.5733		1.7428
H8	2.1257	3.2151	2.5686	1.0118	3.5733	2.3936	1.7428

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.556	C1	N3	H6	124.465
C1	N4	H7	116.556	C1	N4	H8	124.465
O2	C1	N3	122.632	O2	C1	N4	122.632
N3	C1	N4	114.736	H5	N3	H6	118.979
H7	N4	H8	118.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.433
2	O	-0.370
3	N	-0.478
4	N	-0.478
5	H	0.237
6	H	0.209
7	H	0.237
8	H	0.209

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.196	4.196
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.665	0.000	0.000
y	0.000	-16.471	0.000
z	0.000	0.000	-23.614

Traceless
	x	y	z
x	-5.623	0.000	0.000
y	0.000	8.169	0.000
z	0.000	0.000	-2.546

Polar
3z²-r²	-5.093
x²-y²	-9.194
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.418	0.000	0.000
y	0.000	5.266	0.000
z	0.000	0.000	5.205

<r²> (average value of r²) Å²

<r²>	69.250
(<r²>)^1/2	8.322

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBEPBE/6-311G**

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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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: PBEPBE/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)