CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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/6-311G**

	hartrees
Energy at 0K	-5226.166604
Energy at 298.15K
HF Energy	-5225.742100
Nuclear repulsion energy	415.709255

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/6-311G**

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	3133	3133	0.00	155.25	0.07	0.12
2	A_g	1503	1503	0.00	12.90	0.73	0.84
3	A_g	1313	1313	0.00	32.78	0.51	0.68
4	A_g	1077	1077	0.00	15.63	0.68	0.81
5	A_g	676	676	0.00	92.52	0.28	0.44
6	A_g	191	191	0.00	4.63	0.34	0.51
7	A_u	3217	3217	1.23	0.00	0.71	0.83
8	A_u	1124	1124	4.96	0.00	0.00	0.00
9	A_u	772	772	4.90	0.00	0.00	0.00
10	A_u	107	107	4.30	0.00	0.00	0.00
11	B_g	3196	3196	0.00	91.97	0.75	0.86
12	B_g	1305	1305	0.00	3.91	0.75	0.86
13	B_g	964	964	0.00	6.15	0.75	0.86
14	B_u	3140	3140	7.85	0.00	0.00	0.00
15	B_u	1497	1497	6.76	0.00	0.00	0.00
16	B_u	1235	1235	65.18	0.00	0.00	0.00
17	B_u	600	600	69.54	0.00	0.00	0.00
18	B_u	182	182	6.75	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12616.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12616.2 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/6-311G**

A	B	C
0.94934	0.01952	0.01927

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.571	0.000
C2	-0.493	-0.571	0.000
Br3	-0.493	2.275	0.000
Br4	0.493	-2.275	0.000
H5	1.114	0.575	0.891
H6	1.114	0.575	-0.891
H7	-1.114	-0.575	0.891
H8	-1.114	-0.575	-0.891

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5092	1.9684	2.8457	1.0859	1.0859	2.1659	2.1659
C2	1.5092		2.8457	1.9684	2.1659	2.1659	1.0859	1.0859
Br3	1.9684	2.8457		4.6548	2.5029	2.5029	3.0497	3.0497
Br4	2.8457	1.9684	4.6548		3.0497	3.0497	2.5029	2.5029
H5	1.0859	2.1659	2.5029	3.0497		1.7820	2.5075	3.0762
H6	1.0859	2.1659	2.5029	3.0497	1.7820		3.0762	2.5075
H7	2.1659	1.0859	3.0497	2.5029	2.5075	3.0762		1.7820
H8	2.1659	1.0859	3.0497	2.5029	3.0762	2.5075	1.7820

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	109.113	C1	C2	H7	112.115
C1	C2	H8	112.115	C2	C1	Br3	109.113
C2	C1	H5	112.115	C2	C1	H6	112.115
Br3	C1	H5	106.452	Br3	C1	H6	106.452
Br4	C2	H7	106.452	Br4	C2	H8	106.452
H5	C1	H6	110.268	H7	C2	H8	110.268

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-311G**

	hartrees
Energy at 0K	-5226.162810
Energy at 298.15K
HF Energy	-5225.738079
Nuclear repulsion energy	449.087753

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/6-311G**

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	3175	3175	0.10	101.26	0.75	0.86
2	A	3114	3114	16.96	226.79	0.02	0.03
3	A	1482	1482	0.63	4.49	0.62	0.76
4	A	1333	1333	25.32	3.66	0.60	0.75
5	A	1210	1210	2.80	13.49	0.75	0.86
6	A	1048	1048	0.48	2.48	0.68	0.81
7	A	923	923	8.16	8.33	0.44	0.61
8	A	561	561	8.58	17.50	0.08	0.15
9	A	232	232	1.07	1.72	0.48	0.65
10	A	81	81	0.22	1.48	0.73	0.84
11	B	3188	3188	2.09	28.77	0.75	0.86
12	B	3106	3106	2.56	51.70	0.75	0.86
13	B	1476	1476	10.92	13.64	0.75	0.86
14	B	1304	1304	73.04	2.24	0.75	0.86
15	B	1140	1140	3.46	5.47	0.75	0.86
16	B	860	860	19.45	1.55	0.75	0.86
17	B	597	597	15.80	11.32	0.75	0.86
18	B	359	359	6.32	2.78	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12594.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12594.3 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/6-311G**

A	B	C
0.25406	0.03026	0.02781

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.689	1.181
C2	-0.311	-0.689	1.181
Br3	-0.311	1.816	-0.294
Br4	0.311	-1.816	-0.294
H5	0.026	1.212	2.093
H6	1.394	0.646	1.104
H7	-0.026	-1.212	2.093
H8	-1.394	-0.646	1.104

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5111	1.9573	2.9066	1.0895	1.0867	2.1355	2.1660
C2	1.5111		2.9066	1.9573	2.1355	2.1660	1.0895	1.0867
Br3	1.9573	2.9066		3.6846	2.4849	2.4955	3.8664	3.0308
Br4	2.9066	1.9573	3.6846		3.8664	3.0308	2.4849	2.4955
H5	1.0895	2.1355	2.4849	3.8664		1.7803	2.4256	2.5393
H6	1.0867	2.1660	2.4955	3.0308	1.7803		2.5393	3.0721
H7	2.1355	1.0895	3.8664	2.4849	2.4256	2.5393		1.7803
H8	2.1660	1.0867	3.0308	2.4955	2.5393	3.0721	1.7803

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	113.231	C1	C2	H7	109.326
C1	C2	H8	111.938	C2	C1	Br3	113.231
C2	C1	H5	109.326	C2	C1	H6	111.938
Br3	C1	H5	105.731	Br3	C1	H6	106.604
Br4	C2	H7	105.731	Br4	C2	H8	106.604
H5	C1	H6	109.784	H7	C2	H8	109.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.287
2	C	-0.287
3	Br	-0.053
4	Br	-0.053
5	H	0.164
6	H	0.176
7	H	0.164
8	H	0.176

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	2.638	2.638
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.667	0.850	0.000
y	0.850	-54.236	0.000
z	0.000	0.000	-45.446

Traceless
	x	y	z
x	0.174	0.850	0.000
y	0.850	-6.679	0.000
z	0.000	0.000	6.505

Polar
3z²-r²	13.010
x²-y²	4.569
xy	0.850
xz	0.000
yz	0.000

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

	x	y	z
x	5.912	-0.833	0.000
y	-0.833	9.220	0.000
z	0.000	0.000	8.167

<r²> (average value of r²) Å²

<r²>	317.163
(<r²>)^1/2	17.809

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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