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 HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-225.054890
Energy at 298.15K	-225.061111
HF Energy	-225.054890
Nuclear repulsion energy	123.741401

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3560	33.59
2	A	3582	3446	1.69
3	A	1862	1791	381.84
4	A	1606	1545	0.69
5	A	1185	1140	3.78
6	A	974	937	7.51
7	A	615	592	87.16
8	A	473	455	1.10
9	A	392	377	71.09
10	B	3701	3560	29.72
11	B	3579	3442	41.07
12	B	1618	1556	211.37
13	B	1438	1383	165.19
14	B	1061	1020	20.61
15	B	801	770	89.08
16	B	587	564	123.26
17	B	550	529	154.69
18	B	444	427	72.44

Unscaled Zero Point Vibrational Energy (zpe) 14082.6 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 13546.1 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 HSEh1PBE/cc-pVDZ

A	B	C
0.37220	0.34726	0.18164

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.359
N3	0.000	1.159	-0.615
N4	0.000	-1.159	-0.615
H5	0.245	1.972	-0.062
H6	0.490	1.115	-1.502
H7	-0.245	-1.972	-0.062
H8	-0.490	-1.115	-1.502

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2151	1.3850	1.3850	1.9982	2.0470	1.9982	2.0470
O2	1.2151		2.2889	2.2889	2.4434	3.1090	2.4434	3.1090
N3	1.3850	2.2889		2.3172	1.0138	1.0141	3.1889	2.4887
N4	1.3850	2.2889	2.3172		3.1889	2.4887	1.0138	1.0141
H5	1.9982	2.4434	1.0138	3.1889		1.6936	3.9752	3.4845
H6	2.0470	3.1090	1.0141	2.4887	1.6936		3.4845	2.4352
H7	1.9982	2.4434	3.1889	1.0138	3.9752	3.4845		1.6936
H8	2.0470	3.1090	2.4887	1.0141	3.4845	2.4352	1.6936

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.886	C1	N3	H6	116.279
C1	N4	H7	111.886	C1	N4	H8	116.279
O2	C1	N3	123.226	O2	C1	N4	123.226
N3	C1	N4	113.547	H5	N3	H6	113.266
H7	N4	H8	113.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.172
2	O	-0.293
3	N	-0.165
4	N	-0.165
5	H	0.119
6	H	0.107
7	H	0.119
8	H	0.107

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	-3.503	3.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.957	3.431	0.000
y	3.431	-17.734	0.000
z	0.000	0.000	-24.571

Traceless
	x	y	z
x	-2.805	3.431	0.000
y	3.431	6.530	0.000
z	0.000	0.000	-3.725

Polar
3z²-r²	-7.450
x²-y²	-6.223
xy	3.431
xz	0.000
yz	0.000

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

	x	y	z
x	2.271	0.239	0.000
y	0.239	4.698	0.000
z	0.000	0.000	4.743

<r²> (average value of r²) Å²

<r²>	68.167
(<r²>)^1/2	8.256

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-225.052863
Energy at 298.15K	-225.058717
HF Energy	-225.052863
Nuclear repulsion energy	123.769237

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3730	3588	35.32
2	A'	3605	3468	9.67
3	A'	1851	1781	400.83
4	A'	1614	1553	15.58
5	A'	1179	1134	4.16
6	A'	981	944	8.20
7	A'	785	755	36.94
8	A'	547	526	55.36
9	A'	485	466	65.67
10	A'	437	420	244.04
11	A"	3728	3586	35.42
12	A"	3597	3460	37.01
13	A"	1611	1550	244.41
14	A"	1440	1385	150.35
15	A"	1027	988	18.46
16	A"	577	555	30.20
17	A"	444	427	88.09
18	A"	202	195	33.21

Unscaled Zero Point Vibrational Energy (zpe) 13920.2 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 13389.8 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 HSEh1PBE/cc-pVDZ

A	B	C
0.37515	0.34573	0.18111

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.140	0.000
O2	0.043	1.357	0.000
N3	0.043	-0.605	1.162
N4	0.043	-0.605	-1.162
H5	-0.182	-0.064	1.987
H6	-0.321	-1.549	1.158
H7	-0.182	-0.064	-1.987
H8	-0.321	-1.549	-1.158

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2168	1.3804	1.3804	2.0066	2.0747	2.0066	2.0747
O2	1.2168		2.2797	2.2797	2.4527	3.1490	2.4527	3.1490
N3	1.3804	2.2797		2.3233	1.0120	1.0117	3.2026	2.5306
N4	1.3804	2.2797	2.3233		3.2026	2.5306	1.0120	1.0117
H5	2.0066	2.4527	1.0120	3.2026		1.7066	3.9738	3.4808
H6	2.0747	3.1490	1.0117	2.5306	1.7066		3.4808	2.3159
H7	2.0066	2.4527	3.2026	1.0120	3.9738	3.4808		1.7066
H8	2.0747	3.1490	2.5306	1.0117	3.4808	2.3159	1.7066

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.111	C1	N3	H6	119.499
C1	N4	H7	113.111	C1	N4	H8	119.499
O2	C1	N3	122.613	O2	C1	N4	122.613
N3	C1	N4	114.598	H5	N3	H6	114.982
H7	N4	H8	114.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.179
2	O	-0.302
3	N	-0.156
4	N	-0.156
5	H	0.120
6	H	0.098
7	H	0.120
8	H	0.098

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

	x	y	z	Total
	-1.786	-3.823	0.000	4.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.564	1.821	0.000
y	1.821	-24.011	0.000
z	0.000	0.000	-17.144

Traceless
	x	y	z
x	-3.986	1.821	0.000
y	1.821	-3.158	0.000
z	0.000	0.000	7.144

Polar
3z²-r²	14.288
x²-y²	-0.552
xy	1.821
xz	0.000
yz	0.000

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

	x	y	z
x	2.169	0.189	0.000
y	0.189	4.766	0.000
z	0.000	0.000	4.728

<r²> (average value of r²) Å²

<r²>	68.236
(<r²>)^1/2	8.261

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-225.051651
Energy at 298.15K
HF Energy	-225.051651
Nuclear repulsion energy	123.935148

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3787	3643	55.04
2	A₁	3644	3506	5.77
3	A₁	1844	1774	441.71
4	A₁	1591	1531	4.57
5	A₁	1140	1096	0.29
6	A₁	991	954	6.91
7	A₁	476	458	3.05
8	A₂	381	366	0.00
9	A₂	432i	416i	0.00
10	B₁	784	754	7.53
11	B₁	572	551	9.58
12	B₁	341i	328i	430.26
13	B₂	3786	3641	47.21
14	B₂	3636	3497	63.68
15	B₂	1607	1546	354.97
16	B₂	1440	1385	126.91
17	B₂	985	947	9.33
18	B₂	566	544	15.05

Unscaled Zero Point Vibrational Energy (zpe) 13227.7 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 12723.7 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 HSEh1PBE/cc-pVDZ

A	B	C
0.37591	0.34819	0.18076

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.360
N3	1.155	-0.597
N4	-1.155	-0.597
H5	2.022	-0.083
H6	1.181	-1.604
H7	-2.022	-0.083
H8	-1.181	-1.604

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2187	1.3711	1.3711	2.0344	2.1076	2.0344	2.1076
O2	1.2187		2.2729	2.2729	2.4841	3.1911	2.4841	3.1911
N3	1.3711	2.2729		2.3101	1.0082	1.0075	3.2185	2.5435
N4	1.3711	2.2729	2.3101		3.2185	2.5435	1.0082	1.0075
H5	2.0344	2.4841	1.0082	3.2185		1.7389	4.0441	3.5458
H6	2.1076	3.1911	1.0075	2.5435	1.7389		3.5458	2.3611
H7	2.0344	2.4841	3.2185	1.0082	4.0441	3.5458		1.7389
H8	2.1076	3.1911	2.5435	1.0075	3.5458	2.3611	1.7389

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.707	C1	N3	H6	124.053
C1	N4	H7	116.707	C1	N4	H8	124.053
O2	C1	N3	122.603	O2	C1	N4	122.603
N3	C1	N4	114.793	H5	N3	H6	119.240
H7	N4	H8	119.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.197
2	O	-0.313
3	N	-0.157
4	N	-0.157
5	H	0.120
6	H	0.096
7	H	0.120
8	H	0.096

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	-4.278	4.278
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.066	0.000	0.000
y	0.000	-16.128	0.000
z	0.000	0.000	-23.325

Traceless
	x	y	z
x	-5.339	0.000	0.000
y	0.000	8.067	0.000
z	0.000	0.000	-2.728

Polar
3z²-r²	-5.456
x²-y²	-8.938
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	2.031	0.000	0.000
y	0.000	4.716	0.000
z	0.000	0.000	4.757

<r²> (average value of r²) Å²

<r²>	68.155
(<r²>)^1/2	8.256

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)