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 LSDA/cc-pVTZ

	hartrees
Energy at 0K	-224.213393
Energy at 298.15K	-224.219432
HF Energy	-224.213393
Nuclear repulsion energy	124.236772

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3580	43.52
2	A	3501	3463	2.93
3	A	1795	1776	369.05
4	A	1542	1525	3.28
5	A	1127	1115	1.23
6	A	963	952	6.99
7	A	512	506	49.77
8	A	455	450	2.87
9	A	370	366	61.00
10	B	3619	3579	43.68
11	B	3495	3456	51.24
12	B	1555	1538	293.43
13	B	1408	1393	110.86
14	B	1000	989	12.44
15	B	766	758	37.96
16	B	563	557	60.92
17	B	525	519	85.54
18	B	424	419	247.14

Unscaled Zero Point Vibrational Energy (zpe) 13619.4 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 13470.9 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 LSDA/cc-pVTZ

A	B	C
0.37612	0.35131	0.18300

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.139
O2	0.000	0.000	1.355
N3	0.000	1.150	-0.606
N4	0.000	-1.150	-0.606
H5	0.182	1.984	-0.057
H6	0.407	1.135	-1.536
H7	-0.182	-1.984	-0.057
H8	-0.407	-1.135	-1.536

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2161	1.3703	1.3703	2.0024	2.0637	2.0024	2.0637
O2	1.2161		2.2734	2.2734	2.4422	3.1324	2.4422	3.1324
N3	1.3703	2.2734		2.3004	1.0151	1.0154	3.1875	2.5004
N4	1.3703	2.2734	2.3004		3.1875	2.5004	1.0151	1.0154
H5	2.0024	2.4422	1.0151	3.1875		1.7206	3.9855	3.5021
H6	2.0637	3.1324	1.0154	2.5004	1.7206		3.5021	2.4110
H7	2.0024	2.4422	3.1875	1.0151	3.9855	3.5021		1.7206
H8	2.0637	3.1324	2.5004	1.0154	3.5021	2.4110	1.7206

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.316	C1	N3	H6	119.025
C1	N4	H7	113.316	C1	N4	H8	119.025
O2	C1	N3	122.925	O2	C1	N4	122.925
N3	C1	N4	114.150	H5	N3	H6	115.851
H7	N4	H8	115.851

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.173
2	O	-0.308
3	N	-0.258
4	N	-0.258
5	H	0.171
6	H	0.154
7	H	0.171
8	H	0.154

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	-3.834	3.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.134	2.835	0.000
y	2.835	-17.487	0.000
z	0.000	0.000	-24.828

Traceless
	x	y	z
x	-3.977	2.835	0.000
y	2.835	7.494	0.000
z	0.000	0.000	-3.518

Polar
3z²-r²	-7.035
x²-y²	-7.647
xy	2.835
xz	0.000
yz	0.000

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

	x	y	z
x	3.090	0.175	0.000
y	0.175	5.587	0.000
z	0.000	0.000	5.547

<r²> (average value of r²) Å²

<r²>	68.083
(<r²>)^1/2	8.251

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-224.212225
Energy at 298.15K
HF Energy	-224.212225
Nuclear repulsion energy	124.276370

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3610	47.60
2	A'	3524	3486	6.22
3	A'	1788	1768	388.74
4	A'	1544	1527	12.40
5	A'	1118	1106	0.68
6	A'	968	957	6.36
7	A'	760	751	11.04
8	A'	550	544	18.96
9	A'	457	453	5.27
10	A'	288	285	369.67
11	A"	3647	3608	50.76
12	A"	3513	3475	53.76
13	A"	1553	1536	348.92
14	A"	1409	1393	85.23
15	A"	961	950	9.60
16	A"	550	544	18.81
17	A"	383	379	24.07
18	A"	156i	154i	33.15

Unscaled Zero Point Vibrational Energy (zpe) 13252.9 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 13108.5 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 LSDA/cc-pVTZ

A	B	C
0.37881	0.35021	0.18245

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.136	0.000
O2	0.027	1.353	0.000
N3	0.027	-0.597	1.152
N4	0.027	-0.597	-1.152
H5	-0.118	-0.061	2.000
H6	-0.198	-1.584	1.171
H7	-0.118	-0.061	-2.000
H8	-0.198	-1.584	-1.171

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2175	1.3655	1.3655	2.0139	2.0910	2.0139	2.0910
O2	1.2175		2.2648	2.2648	2.4541	3.1703	2.4541	3.1703
N3	1.3655	2.2648		2.3046	1.0132	1.0131	3.2010	2.5347
N4	1.3655	2.2648	2.3046		3.2010	2.5347	1.0132	1.0131
H5	2.0139	2.4541	1.0132	3.2010		1.7359	4.0006	3.5191
H6	2.0910	3.1703	1.0131	2.5347	1.7359		3.5191	2.3423
H7	2.0139	2.4541	3.2010	1.0132	4.0006	3.5191		1.7359
H8	2.0910	3.1703	2.5347	1.0131	3.5191	2.3423	1.7359

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.884	C1	N3	H6	122.370
C1	N4	H7	114.884	C1	N4	H8	122.370
O2	C1	N3	122.417	O2	C1	N4	122.417
N3	C1	N4	115.097	H5	N3	H6	117.887
H7	N4	H8	117.887

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.175
2	O	-0.315
3	N	-0.251
4	N	-0.251
5	H	0.174
6	H	0.147
7	H	0.174
8	H	0.147

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

	x	y	z	Total
	-1.119	-4.172	0.000	4.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.708	1.200	0.000
y	1.200	-24.188	0.000
z	0.000	0.000	-16.897

Traceless
	x	y	z
x	-5.165	1.200	0.000
y	1.200	-2.886	0.000
z	0.000	0.000	8.051

Polar
3z²-r²	16.102
x²-y²	-1.519
xy	1.200
xz	0.000
yz	0.000

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

	x	y	z
x	3.011	0.095	0.000
y	0.095	5.553	0.000
z	0.000	0.000	5.598

<r²> (average value of r²) Å²

<r²>	68.133
(<r²>)^1/2	8.254

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-224.212051
Energy at 298.15K
HF Energy	-224.212051
Nuclear repulsion energy	124.330327

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3671	3631	54.46
2	A₁	3539	3500	4.78
3	A₁	1787	1767	404.13
4	A₁	1536	1520	7.25
5	A₁	1103	1091	0.01
6	A₁	970	959	5.43
7	A₁	457	452	3.92
8	A₂	360	356	0.00
9	A₂	341i	337i	0.00
10	B₁	760	752	4.25
11	B₁	560	554	8.99
12	B₁	207i	205i	400.07
13	B₂	3669	3629	56.88
14	B₂	3528	3489	62.84
15	B₂	1554	1537	393.30
16	B₂	1407	1392	74.20
17	B₂	944	934	6.96
18	B₂	544	538	14.69

Unscaled Zero Point Vibrational Energy (zpe) 12919.7 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 12778.9 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 LSDA/cc-pVTZ

A	B	C
0.37909	0.35104	0.18226

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.137
O2	0.000	1.355
N3	1.150	-0.594
N4	-1.150	-0.594
H5	2.015	-0.069
H6	1.180	-1.605
H7	-2.015	-0.069
H8	-1.180	-1.605

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2179	1.3623	1.3623	2.0257	2.1037	2.0257	2.1037
O2	1.2179		2.2624	2.2624	2.4676	3.1861	2.4676	3.1861
N3	1.3623	2.2624		2.2998	1.0118	1.0116	3.2082	2.5398
N4	1.3623	2.2624	2.2998		3.2082	2.5398	1.0118	1.0116
H5	2.0257	2.4676	1.0118	3.2082		1.7480	4.0304	3.5449
H6	2.1037	3.1861	1.0116	2.5398	1.7480		3.5449	2.3598
H7	2.0257	2.4676	3.2082	1.0118	4.0304	3.5449		1.7480
H8	2.1037	3.1861	2.5398	1.0116	3.5449	2.3598	1.7480

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.363	C1	N3	H6	124.127
C1	N4	H7	116.363	C1	N4	H8	124.127
O2	C1	N3	122.427	O2	C1	N4	122.427
N3	C1	N4	115.146	H5	N3	H6	119.510
H7	N4	H8	119.510

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.177
2	O	-0.317
3	N	-0.255
4	N	-0.255
5	H	0.175
6	H	0.150
7	H	0.175
8	H	0.150

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	-4.345	4.345
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.926	0.000	0.000
y	0.000	-16.490	0.000
z	0.000	0.000	-23.913

Traceless
	x	y	z
x	-5.725	0.000	0.000
y	0.000	8.430	0.000
z	0.000	0.000	-2.705

Polar
3z²-r²	-5.410
x²-y²	-9.436
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	2.968	0.000	0.000
y	0.000	5.582	0.000
z	0.000	0.000	5.536

<r²> (average value of r²) Å²

<r²>	68.117
(<r²>)^1/2	8.253

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)