CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2	¹A
1	3	yes	C2V	¹A₁

State

Conformation

minimum conformation

conformer description

state description

¹A

yes

C2V

¹A₁

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-225.071070
Energy at 298.15K
HF Energy	-224.854023
Nuclear repulsion energy	123.241939

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 B2PLYP=FULLultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3684	3530	27.32	63.31	0.74	0.85
2	A	3568	3419	1.51	188.19	0.08	0.15
3	A	1836	1759	343.36	6.43	0.19	0.32
4	A	1620	1552	0.04	5.05	0.72	0.83
5	A	1193	1143	4.87	7.75	0.30	0.46
6	A	957	917	6.81	10.96	0.12	0.22
7	A	651	624	104.84	5.42	0.50	0.66
8	A	474	455	0.57	0.73	0.71	0.83
9	A	397	381	69.07	1.98	0.75	0.86
10	B	3684	3530	25.04	50.53	0.75	0.86
11	B	3565	3416	35.90	15.76	0.75	0.86
12	B	1628	1560	168.76	3.98	0.75	0.86
13	B	1426	1367	178.83	0.82	0.75	0.86
14	B	1070	1025	25.97	1.94	0.75	0.86
15	B	800	766	112.35	0.04	0.75	0.86
16	B	591	566	192.87	3.24	0.75	0.86
17	B	557	534	93.73	0.02	0.75	0.86
18	B	445	426	38.45	2.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14073.2 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 13485.0 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
0.36772	0.34504	0.18017

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
O2	0.000	0.000	1.367
N3	0.000	1.163	-0.621
N4	0.000	-1.163	-0.621
H5	0.255	1.974	-0.067
H6	0.515	1.107	-1.494
H7	-0.255	-1.974	-0.067
H8	-0.515	-1.107	-1.494

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2193	1.3936	1.3936	2.0024	2.0458	2.0024	2.0458
O2	1.2193		2.3026	2.3026	2.4536	3.1104	2.4536	3.1104
N3	1.3936	2.3026		2.3255	1.0150	1.0153	3.1958	2.4859
N4	1.3936	2.3026	2.3255		3.1958	2.4859	1.0150	1.0153
H5	2.0024	2.4536	1.0150	3.1958		1.6899	3.9818	3.4819
H6	2.0458	3.1104	1.0153	2.4859	1.6899		3.4819	2.4416
H7	2.0024	2.4536	3.1958	1.0150	3.9818	3.4819		1.6899
H8	2.0458	3.1104	2.4859	1.0153	3.4819	2.4416	1.6899

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	111.513	C1	N3	H6	115.366
C1	N4	H7	111.513	C1	N4	H8	115.366
O2	C1	N3	123.451	O2	C1	N4	123.451
N3	C1	N4	113.098	H5	N3	H6	112.684
H7	N4	H8	112.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.163
2	O	-0.280
3	N	-0.154
4	N	-0.154
5	H	0.111
6	H	0.102
7	H	0.111
8	H	0.102

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	-3.341	3.341
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.005	3.538	0.000
y	3.538	-18.235	0.000
z	0.000	0.000	-24.914

Traceless
	x	y	z
x	-2.431	3.538	0.000
y	3.538	6.224	0.000
z	0.000	0.000	-3.793

Polar
3z²-r²	-7.587
x²-y²	-5.770
xy	3.538
xz	0.000
yz	0.000

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

	x	y	z
x	2.280	0.252	0.000
y	0.252	4.714	0.000
z	0.000	0.000	4.801

<r²> (average value of r²) Å²

<r²>	68.756
(<r²>)^1/2	8.292

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-225.071070
Energy at 298.15K
HF Energy	-224.854023
Nuclear repulsion energy	123.241939

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 B2PLYP=FULLultrafine/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
0.36772	0.34504	0.18017

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C₂

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-225.066929
Energy at 298.15K
HF Energy	-224.850934
Nuclear repulsion energy	123.502457

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 B2PLYP=FULLultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3782	3624	50.59
2	A₁	3639	3487	6.24
3	A₁	1820	1744	415.51
4	A₁	1605	1538	2.51
5	A₁	1141	1093	0.49
6	A₁	981	940	8.48
7	A₁	478	458	2.50
8	A₂	375	359	0.00
9	A₂	466i	447i	0.00
10	B₁	774	742	6.36
11	B₁	571	547	9.66
12	B₁	381i	366i	434.08
13	B₂	3780	3622	43.54
14	B₂	3630	3478	63.57
15	B₂	1612	1545	299.82
16	B₂	1434	1374	168.52
17	B₂	988	947	12.61
18	B₂	564	540	14.18

Unscaled Zero Point Vibrational Energy (zpe) 13162.4 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 12612.2 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
0.37191	0.34651	0.17938

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.145
O2	0.000	1.368
N3	1.158	-0.601
N4	-1.158	-0.601
H5	2.028	-0.091
H6	1.178	-1.609
H7	-2.028	-0.091
H8	-1.178	-1.609

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2231	1.3773	1.3773	2.0419	2.1121	2.0419	2.1121
O2	1.2231		2.2839	2.2839	2.4983	3.2009	2.4983	3.2009
N3	1.3773	2.2839		2.3162	1.0086	1.0079	3.2269	2.5441
N4	1.3773	2.2839	2.3162		3.2269	2.5441	1.0086	1.0079
H5	2.0419	2.4983	1.0086	3.2269		1.7397	4.0565	3.5473
H6	2.1121	3.2009	1.0079	2.5441	1.7397		3.5473	2.3559
H7	2.0419	2.4983	3.2269	1.0086	4.0565	3.5473		1.7397
H8	2.1121	3.2009	2.5441	1.0079	3.5473	2.3559	1.7397

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.859	C1	N3	H6	123.897
C1	N4	H7	116.859	C1	N4	H8	123.897
O2	C1	N3	122.768	O2	C1	N4	122.768
N3	C1	N4	114.463	H5	N3	H6	119.244
H7	N4	H8	119.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)