CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G

	hartrees
Energy at 0K	-5168.901381
Energy at 298.15K
HF Energy	-5168.857015
Nuclear repulsion energy	414.256226

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/STO-3G

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	3374	3374	0.00	70.94	0.12	0.22
2	A_g	1667	1667	0.00	25.20	0.75	0.86
3	A_g	1463	1463	0.00	12.41	0.28	0.43
4	A_g	1115	1115	0.00	10.66	0.75	0.85
5	A_g	820	820	0.00	31.31	0.33	0.49
6	A_g	208	208	0.00	3.56	0.39	0.57
7	A_u	3499	3499	0.94	0.00	0.00	0.00
8	A_u	1242	1242	0.33	0.00	0.00	0.00
9	A_u	802	802	2.38	0.00	0.00	0.00
10	A_u	93	93	3.24	0.00	0.00	0.00
11	B_g	3487	3487	0.00	55.24	0.75	0.86
12	B_g	1418	1418	0.00	18.87	0.75	0.86
13	B_g	1038	1038	0.00	9.05	0.75	0.86
14	B_u	3379	3379	2.04	0.00	0.00	0.00
15	B_u	1677	1677	1.94	0.00	0.00	0.00
16	B_u	1356	1356	45.36	0.00	0.00	0.00
17	B_u	757	757	26.32	0.00	0.00	0.00
18	B_u	187	187	4.48	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13790.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13790.3 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/STO-3G

A	B	C
0.94003	0.01931	0.01906

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

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.486	0.610	0.000
C2	-0.486	-0.610	0.000
Br3	-0.486	2.288	0.000
Br4	0.486	-2.288	0.000
H5	1.134	0.577	0.894
H6	1.134	0.577	-0.894
H7	-1.134	-0.577	0.894
H8	-1.134	-0.577	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5601	1.9395	2.8975	1.1042	1.1042	2.1980	2.1980
C2	1.5601		2.8975	1.9395	2.1980	2.1980	1.1042	1.1042
Br3	1.9395	2.8975		4.6776	2.5201	2.5201	3.0696	3.0696
Br4	2.8975	1.9395	4.6776		3.0696	3.0696	2.5201	2.5201
H5	1.1042	2.1980	2.5201	3.0696		1.7882	2.5436	3.1092
H6	1.1042	2.1980	2.5201	3.0696	1.7882		3.1092	2.5436
H7	2.1980	1.1042	3.0696	2.5201	2.5436	3.1092		1.7882
H8	2.1980	1.1042	3.0696	2.5201	3.1092	2.5436	1.7882

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	111.318	C1	C2	H7	109.997
C1	C2	H8	109.997	C2	C1	Br3	111.318
C2	C1	H5	109.997	C2	C1	H6	109.997
Br3	C1	H5	108.659	Br3	C1	H6	108.659
Br4	C2	H7	108.659	Br4	C2	H8	108.659
H5	C1	H6	108.137	H7	C2	H8	108.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-5168.899554
Energy at 298.15K
HF Energy	-5168.855030
Nuclear repulsion energy	450.364765

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/STO-3G

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	3479	3479	0.07	53.90	0.74	0.85
2	A	3367	3367	0.72	80.68	0.05	0.09
3	A	1665	1665	0.68	7.90	0.74	0.85
4	A	1463	1463	13.99	6.78	0.57	0.73
5	A	1319	1319	0.00	17.19	0.75	0.85
6	A	1111	1111	1.07	4.28	0.74	0.85
7	A	1014	1014	3.55	5.81	0.58	0.73
8	A	671	671	3.84	13.92	0.11	0.20
9	A	218	218	0.62	1.08	0.47	0.64
10	A	74	74	0.34	1.08	0.74	0.85
11	B	3486	3486	0.71	19.83	0.75	0.86
12	B	3366	3366	0.81	18.10	0.75	0.86
13	B	1657	1657	2.05	22.26	0.75	0.86
14	B	1444	1444	55.54	0.82	0.75	0.86
15	B	1254	1254	0.54	7.04	0.75	0.86
16	B	934	934	6.12	1.24	0.75	0.86
17	B	718	718	4.52	10.05	0.75	0.86
18	B	382	382	3.72	2.89	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13811.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13811.4 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/STO-3G

A	B	C
0.24642	0.03087	0.02821

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

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.724	1.199
C2	-0.295	-0.724	1.199
Br3	-0.295	1.797	-0.300
Br4	0.295	-1.797	-0.300
H5	-0.019	1.226	2.132
H6	1.398	0.679	1.190
H7	0.019	-1.226	2.132
H8	-1.398	-0.679	1.190

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5624	1.9362	2.9331	1.1054	1.1043	2.1791	2.1983
C2	1.5624		2.9331	1.9362	2.1791	2.1983	1.1054	1.1043
Br3	1.9362	2.9331		3.6423	2.5140	2.5170	3.8933	3.0936
Br4	2.9331	1.9362	3.6423		3.8933	3.0936	2.5140	2.5170
H5	1.1054	2.1791	2.5140	3.8933		1.7877	2.4528	2.5339
H6	1.1043	2.1983	2.5170	3.0936	1.7877		2.5339	3.1085
H7	2.1791	1.1054	3.8933	2.5140	2.4528	2.5339		1.7877
H8	2.1983	1.1043	3.0936	2.5170	2.5339	3.1085	1.7877

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	113.501	C1	C2	H7	108.312
C1	C2	H8	109.856	C2	C1	Br3	113.501
C2	C1	H5	108.312	C2	C1	H6	109.856
Br3	C1	H5	108.379	Br3	C1	H6	108.643
Br4	C2	H7	108.379	Br4	C2	H8	108.643
H5	C1	H6	108.002	H7	C2	H8	108.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.165
2	C	-0.165
3	Br	-0.016
4	Br	-0.016
5	H	0.090
6	H	0.091
7	H	0.090
8	H	0.091

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	2.169	2.169
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.859	0.879	0.000
y	0.879	-48.674	0.000
z	0.000	0.000	-42.422

Traceless
	x	y	z
x	0.689	0.879	0.000
y	0.879	-5.033	0.000
z	0.000	0.000	4.344

Polar
3z²-r²	8.689
x²-y²	3.815
xy	0.879
xz	0.000
yz	0.000

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

	x	y	z
x	2.020	-0.687	0.000
y	-0.687	3.572	0.000
z	0.000	0.000	3.907

<r²> (average value of r²) Å²

<r²>	311.133
(<r²>)^1/2	17.639

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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