CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ-PP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C2H

¹A_g

¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ-PP

	hartrees
Energy at 0K	-911.570453
Energy at 298.15K
HF Energy	-911.277577
Nuclear repulsion energy	278.666360

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-pVTZ-PP

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_g	3131	3131	0.00	154.46	0.04	0.08
2	A_g	1502	1502	0.00	8.73	0.75	0.85
3	A_g	1292	1292	0.00	36.77	0.44	0.61
4	A_g	1078	1078	0.00	12.18	0.70	0.82
5	A_g	675	675	0.00	88.52	0.27	0.42
6	A_g	190	190	0.00	4.66	0.27	0.43
7	A_u	3210	3210	0.21	0.00	0.00	0.00
8	A_u	1110	1110	3.33	0.00	0.00	0.00
9	A_u	766	766	3.71	0.00	0.00	0.00
10	A_u	104	104	4.04	0.00	0.00	0.00
11	B_g	3187	3187	0.00	77.50	0.75	0.86
12	B_g	1299	1299	0.00	2.29	0.75	0.86
13	B_g	952	952	0.00	3.55	0.75	0.86
14	B_u	3140	3140	6.03	0.00	0.00	0.00
15	B_u	1499	1499	6.99	0.00	0.00	0.00
16	B_u	1218	1218	55.36	0.00	0.00	0.00
17	B_u	603	603	65.86	0.00	0.00	0.00
18	B_u	179	179	6.02	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12567.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12567.3 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-pVTZ-PP

A	B	C
0.95432	0.01969	0.01944

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ-PP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.568	0.000
C2	-0.492	-0.568	0.000
Br3	-0.492	2.264	0.000
Br4	0.492	-2.264	0.000
H5	1.111	0.574	0.888
H6	1.111	0.574	-0.888
H7	-1.111	-0.574	0.888
H8	-1.111	-0.574	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5026	1.9617	2.8317	1.0821	1.0821	2.1590	2.1590
C2	1.5026		2.8317	1.9617	2.1590	2.1590	1.0821	1.0821
Br3	1.9617	2.8317		4.6342	2.4929	2.4929	3.0376	3.0376
Br4	2.8317	1.9617	4.6342		3.0376	3.0376	2.4929	2.4929
H5	1.0821	2.1590	2.4929	3.0376		1.7758	2.5006	3.0670
H6	1.0821	2.1590	2.4929	3.0376	1.7758		3.0670	2.5006
H7	2.1590	1.0821	3.0376	2.4929	2.5006	3.0670		1.7758
H8	2.1590	1.0821	3.0376	2.4929	3.0670	2.5006	1.7758

picture of Ethane, 1,2-dibromo- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.930	C1	C2	H7	112.278
C1	C2	H8	112.278	C2	C1	Br3	108.930
C2	C1	H5	112.278	C2	C1	H6	112.278
Br3	C1	H5	106.355	Br3	C1	H6	106.355
Br4	C2	H7	106.355	Br4	C2	H8	106.355
H5	C1	H6	110.287	H7	C2	H8	110.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ-PP

	hartrees
Energy at 0K	-911.566888
Energy at 298.15K
HF Energy	-911.273583
Nuclear repulsion energy	295.504882

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-pVTZ-PP

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	3167	3167	0.00	87.76	0.75	0.86
2	A	3112	3112	15.17	235.58	0.02	0.03
3	A	1482	1482	0.41	3.28	0.73	0.84
4	A	1318	1318	20.15	2.59	0.36	0.53
5	A	1199	1199	1.87	8.39	0.74	0.85
6	A	1046	1046	1.03	1.81	0.66	0.80
7	A	917	917	7.17	5.57	0.37	0.54
8	A	565	565	7.21	19.37	0.06	0.11
9	A	229	229	1.04	1.52	0.35	0.52
10	A	79	79	0.19	1.05	0.69	0.82
11	B	3180	3180	1.07	25.05	0.75	0.86
12	B	3104	3104	2.12	46.61	0.75	0.86
13	B	1478	1478	11.33	10.32	0.75	0.86
14	B	1289	1289	64.60	3.51	0.75	0.86
15	B	1130	1130	2.07	3.11	0.75	0.86
16	B	856	856	17.02	1.07	0.75	0.86
17	B	599	599	14.11	9.03	0.75	0.86
18	B	356	356	5.48	2.25	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12552.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12552.9 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 B2PLYP=FULLultrafine/cc-pVTZ-PP

A	B	C
0.25442	0.03075	0.02823

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ-PP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.685	1.181
C2	-0.311	-0.685	1.181
Br3	-0.311	1.801	-0.294
Br4	0.311	-1.801	-0.294
H5	0.030	1.214	2.086
H6	1.390	0.642	1.100
H7	-0.030	-1.214	2.086
H8	-1.390	-0.642	1.100

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5043	1.9508	2.8900	1.0856	1.0829	2.1314	2.1588
C2	1.5043		2.8900	1.9508	2.1314	2.1588	1.0856	1.0829
Br3	1.9508	2.8900		3.6545	2.4746	2.4851	3.8513	3.0122
Br4	2.8900	1.9508	3.6545		3.8513	3.0122	2.4746	2.4851
H5	1.0856	2.1314	2.4746	3.8513		1.7745	2.4296	2.5371
H6	1.0829	2.1588	2.4851	3.0122	1.7745		2.5371	3.0622
H7	2.1314	1.0856	3.8513	2.4746	2.4296	2.5371		1.7745
H8	2.1588	1.0829	3.0122	2.4851	2.5371	3.0622	1.7745

picture of Ethane, 1,2-dibromo- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.896	C1	C2	H7	109.715
C1	C2	H8	112.085	C2	C1	Br3	112.896
C2	C1	H5	109.715	C2	C1	H6	112.085
Br3	C1	H5	105.600	Br3	C1	H6	106.465
Br4	C2	H7	105.600	Br4	C2	H8	106.465
H5	C1	H6	109.830	H7	C2	H8	109.830

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.190
2	C	-0.190
3	Br	-0.100
4	Br	-0.100
5	H	0.144
6	H	0.146
7	H	0.144
8	H	0.146

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	2.659	2.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.888	0.833	0.000
y	0.833	-53.260	0.000
z	0.000	0.000	-44.776

Traceless
	x	y	z
x	0.130	0.833	0.000
y	0.833	-6.428	0.000
z	0.000	0.000	6.297

Polar
3z²-r²	12.595
x²-y²	4.372
xy	0.833
xz	0.000
yz	0.000

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

	x	y	z
x	7.155	-0.732	0.000
y	-0.732	10.441	0.000
z	0.000	0.000	9.066

<r²> (average value of r²) Å²

<r²>	244.137
(<r²>)^1/2	15.625

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All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ-PP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)