CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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/6-31G**

	hartrees
Energy at 0K	-5221.001191
Energy at 298.15K
HF Energy	-5220.812095
Nuclear repulsion energy	415.872990

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/6-31G**

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	3162	3162	0.00	134.79	0.07	0.13
2	A_g	1524	1524	0.00	14.94	0.75	0.86
3	A_g	1310	1310	0.00	31.82	0.44	0.61
4	A_g	1086	1086	0.00	12.64	0.70	0.82
5	A_g	676	676	0.00	80.69	0.28	0.44
6	A_g	191	191	0.00	4.92	0.30	0.46
7	A_u	3252	3252	0.75	0.00	0.00	0.00
8	A_u	1116	1116	3.01	0.00	0.00	0.00
9	A_u	765	765	3.76	0.00	0.00	0.00
10	A_u	103	103	4.56	0.00	0.00	0.00
11	B_g	3232	3232	0.00	86.16	0.75	0.86
12	B_g	1310	1310	0.00	6.95	0.75	0.86
13	B_g	953	953	0.00	7.23	0.75	0.86
14	B_u	3169	3169	6.39	0.00	0.00	0.00
15	B_u	1517	1517	5.88	0.00	0.00	0.00
16	B_u	1228	1228	63.04	0.00	0.00	0.00
17	B_u	601	601	70.55	0.00	0.00	0.00
18	B_u	180	180	7.03	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12686.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12686.8 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 B2PLYP=FULLultrafine/6-31G**

A	B	C
0.94500	0.01956	0.01930

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.496	0.568	0.000
C2	-0.496	-0.568	0.000
Br3	-0.496	2.272	0.000
Br4	0.496	-2.272	0.000
H5	1.115	0.573	0.891
H6	1.115	0.573	-0.891
H7	-1.115	-0.573	0.891
H8	-1.115	-0.573	-0.891

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5082	1.9708	2.8402	1.0856	1.0856	2.1659	2.1659
C2	1.5082		2.8402	1.9708	2.1659	2.1659	1.0856	1.0856
Br3	1.9708	2.8402		4.6505	2.5054	2.5054	3.0445	3.0445
Br4	2.8402	1.9708	4.6505		3.0445	3.0445	2.5054	2.5054
H5	1.0856	2.1659	2.5054	3.0445		1.7825	2.5075	3.0765
H6	1.0856	2.1659	2.5054	3.0445	1.7825		3.0765	2.5075
H7	2.1659	1.0856	3.0445	2.5054	2.5075	3.0765		1.7825
H8	2.1659	1.0856	3.0445	2.5054	3.0765	2.5075	1.7825

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	108.720	C1	C2	H7	112.216
C1	C2	H8	112.216	C2	C1	Br3	108.720
C2	C1	H5	112.216	C2	C1	H6	112.216
Br3	C1	H5	106.490	Br3	C1	H6	106.490
Br4	C2	H7	106.490	Br4	C2	H8	106.490
H5	C1	H6	110.365	H7	C2	H8	110.365

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G**

	hartrees
Energy at 0K	-5220.998527
Energy at 298.15K
HF Energy	-5220.809012
Nuclear repulsion energy	454.299668

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/6-31G**

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	3212	3212	0.06	93.41	0.75	0.86
2	A	3142	3142	15.10	193.19	0.02	0.04
3	A	1504	1504	0.03	5.81	0.71	0.83
4	A	1334	1334	26.21	3.45	0.59	0.74
5	A	1211	1211	2.59	15.49	0.75	0.86
6	A	1047	1047	0.50	3.59	0.73	0.84
7	A	926	926	6.61	6.65	0.47	0.64
8	A	563	563	10.03	18.49	0.08	0.16
9	A	228	228	1.07	1.03	0.29	0.45
10	A	88	88	0.19	0.87	0.71	0.83
11	B	3224	3224	1.46	29.00	0.75	0.86
12	B	3135	3135	1.92	51.94	0.75	0.86
13	B	1494	1494	8.81	17.09	0.75	0.86
14	B	1301	1301	64.93	0.84	0.75	0.86
15	B	1139	1139	2.18	5.38	0.75	0.86
16	B	857	857	15.64	0.88	0.75	0.86
17	B	596	596	12.66	10.03	0.75	0.86
18	B	358	358	7.24	2.70	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12679.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12679.5 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 B2PLYP=FULLultrafine/6-31G**

A	B	C
0.24319	0.03186	0.02901

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.689	1.216
C2	-0.308	-0.689	1.216
Br3	-0.308	1.767	-0.301
Br4	0.308	-1.767	-0.301
H5	0.009	1.234	2.110
H6	1.391	0.650	1.145
H7	-0.009	-1.234	2.110
H8	-1.391	-0.650	1.145

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5093	1.9600	2.8866	1.0889	1.0862	2.1441	2.1643
C2	1.5093		2.8866	1.9600	2.1441	2.1643	1.0889	1.0862
Br3	1.9600	2.8866		3.5870	2.4899	2.4946	3.8609	3.0178
Br4	2.8866	1.9600	3.5870		3.8609	3.0178	2.4899	2.4946
H5	1.0889	2.1441	2.4899	3.8609		1.7836	2.4673	2.5380
H6	1.0862	2.1643	2.4946	3.0178	1.7836		2.5380	3.0708
H7	2.1441	1.0889	3.8609	2.4899	2.4673	2.5380		1.7836
H8	2.1643	1.0862	3.0178	2.4946	2.5380	3.0708	1.7836

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	111.965	C1	C2	H7	110.172
C1	C2	H8	111.969	C2	C1	Br3	111.965
C2	C1	H5	110.172	C2	C1	H6	111.969
Br3	C1	H5	105.939	Br3	C1	H6	106.396
Br4	C2	H7	105.939	Br4	C2	H8	106.396
H5	C1	H6	110.172	H7	C2	H8	110.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	-0.209
3	Br	-0.124
4	Br	-0.124
5	H	0.161
6	H	0.173
7	H	0.161
8	H	0.173

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	2.687	2.687
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.971	0.900	0.000
y	0.900	-53.454	0.000
z	0.000	0.000	-44.481

Traceless
	x	y	z
x	-0.003	0.900	0.000
y	0.900	-6.728	0.000
z	0.000	0.000	6.731

Polar
3z²-r²	13.462
x²-y²	4.483
xy	0.900
xz	0.000
yz	0.000

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

	x	y	z
x	6.153	-0.751	0.000
y	-0.751	8.981	0.000
z	0.000	0.000	8.136

<r²> (average value of r²) Å²

<r²>	305.953
(<r²>)^1/2	17.492

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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