CCCBDB calculation results Page

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

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-5222.043780
Energy at 298.15K
HF Energy	-5222.043780
Nuclear repulsion energy	413.990793

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 B3LYPultrafine/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	3126	3003	0.00	141.10	0.06	0.12
2	A_g	1502	1443	0.00	14.77	0.74	0.85
3	A_g	1284	1234	0.00	35.90	0.43	0.61
4	A_g	1068	1026	0.00	14.36	0.67	0.81
5	A_g	655	629	0.00	93.84	0.28	0.44
6	A_g	187	179	0.00	5.33	0.30	0.47
7	A_u	3213	3087	1.00	0.00	0.00	0.00
8	A_u	1096	1053	2.80	0.00	0.00	0.00
9	A_u	757	728	4.24	0.00	0.00	0.00
10	A_u	100	96	4.46	0.00	0.00	0.00
11	B_g	3192	3067	0.00	89.13	0.75	0.86
12	B_g	1290	1240	0.00	6.67	0.75	0.86
13	B_g	934	898	0.00	7.32	0.75	0.86
14	B_u	3133	3011	6.19	0.00	0.00	0.00
15	B_u	1495	1436	5.74	0.00	0.00	0.00
16	B_u	1209	1161	61.65	0.00	0.00	0.00
17	B_u	582	559	79.14	0.00	0.00	0.00
18	B_u	177	170	7.36	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12500.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12010.3 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 B3LYPultrafine/6-31G**

A	B	C
0.94087	0.01937	0.01912

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.497	0.568	0.000
C2	-0.497	-0.568	0.000
Br3	-0.497	2.283	0.000
Br4	0.497	-2.283	0.000
H5	1.118	0.576	0.894
H6	1.118	0.576	-0.894
H7	-1.118	-0.576	0.894
H8	-1.118	-0.576	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5096	1.9820	2.8512	1.0882	1.0882	2.1717	2.1717
C2	1.5096		2.8512	1.9820	2.1717	2.1717	1.0882	1.0882
Br3	1.9820	2.8512		4.6729	2.5137	2.5137	3.0595	3.0595
Br4	2.8512	1.9820	4.6729		3.0595	3.0595	2.5137	2.5137
H5	1.0882	2.1717	2.5137	3.0595		1.7871	2.5157	3.0858
H6	1.0882	2.1717	2.5137	3.0595	1.7871		3.0858	2.5157
H7	2.1717	1.0882	3.0595	2.5137	2.5157	3.0858		1.7871
H8	2.1717	1.0882	3.0595	2.5137	3.0858	2.5157	1.7871

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	108.734	C1	C2	H7	112.421
C1	C2	H8	112.421	C2	C1	Br3	108.734
C2	C1	H5	112.421	C2	C1	H6	112.421
Br3	C1	H5	106.239	Br3	C1	H6	106.239
Br4	C2	H7	106.239	Br4	C2	H8	106.239
H5	C1	H6	110.391	H7	C2	H8	110.391

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.201
2	C	-0.201
3	Br	-0.139
4	Br	-0.139
5	H	0.170
6	H	0.170
7	H	0.170
8	H	0.170

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.191	1.293	0.000
y	1.293	-55.220	0.000
z	0.000	0.000	-48.954

Traceless
	x	y	z
x	3.896	1.293	0.000
y	1.293	-6.648	0.000
z	0.000	0.000	2.752

Polar
3z²-r²	5.504
x²-y²	7.029
xy	1.293
xz	0.000
yz	0.000

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

	x	y	z
x	6.836	-1.914	0.000
y	-1.914	12.470	0.000
z	0.000	0.000	5.920

<r²> (average value of r²) Å²

<r²>	430.216
(<r²>)^1/2	20.742

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-5222.040693
Energy at 298.15K
HF Energy	-5222.040693
Nuclear repulsion energy	451.487756

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 B3LYPultrafine/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	3172	3047	0.04	96.69	0.75	0.86
2	A	3104	2982	15.16	210.59	0.02	0.04
3	A	1480	1422	0.13	5.95	0.68	0.81
4	A	1312	1261	25.94	4.17	0.57	0.73
5	A	1190	1143	2.59	17.06	0.75	0.86
6	A	1030	989	0.82	3.55	0.68	0.81
7	A	907	872	7.30	7.41	0.46	0.63
8	A	548	527	10.52	18.76	0.08	0.15
9	A	224	215	1.17	1.14	0.27	0.43
10	A	84	81	0.19	0.91	0.71	0.83
11	B	3185	3060	1.77	28.86	0.75	0.86
12	B	3097	2975	1.81	58.61	0.75	0.86
13	B	1470	1412	8.98	17.77	0.75	0.86
14	B	1279	1228	68.06	0.98	0.75	0.86
15	B	1121	1077	1.98	5.57	0.75	0.86
16	B	842	809	17.52	0.84	0.75	0.86
17	B	580	558	14.51	10.15	0.75	0.86
18	B	352	339	7.98	2.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12487.5 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 11998.0 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 B3LYPultrafine/6-31G**

A	B	C
0.24279	0.03131	0.02855

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.690	1.216
C2	-0.308	-0.690	1.216
Br3	-0.308	1.783	-0.302
Br4	0.308	-1.783	-0.302
H5	0.009	1.235	2.114
H6	1.394	0.655	1.145
H7	-0.009	-1.235	2.114
H8	-1.394	-0.655	1.145

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5107	1.9697	2.9016	1.0918	1.0888	2.1474	2.1702
C2	1.5107		2.9016	1.9697	2.1474	2.1702	1.0918	1.0888
Br3	1.9697	2.9016		3.6190	2.4967	2.5022	3.8774	3.0355
Br4	2.9016	1.9697	3.6190		3.8774	3.0355	2.4967	2.5022
H5	1.0918	2.1474	2.4967	3.8774		1.7873	2.4709	2.5456
H6	1.0888	2.1702	2.5022	3.0355	1.7873		2.5456	3.0801
H7	2.1474	1.0918	3.8774	2.4967	2.4709	2.5456		1.7873
H8	2.1702	1.0888	3.0355	2.5022	2.5456	3.0801	1.7873

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	112.290	C1	C2	H7	110.159
C1	C2	H8	112.179	C2	C1	Br3	112.290
C2	C1	H5	110.159	C2	C1	H6	112.179
Br3	C1	H5	105.670	Br3	C1	H6	106.186
Br4	C2	H7	105.670	Br4	C2	H8	106.186
H5	C1	H6	110.093	H7	C2	H8	110.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.205
2	C	-0.205
3	Br	-0.123
4	Br	-0.123
5	H	0.157
6	H	0.170
7	H	0.157
8	H	0.170

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	2.676	2.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.657	0.897	0.000
y	0.897	-53.083	0.000
z	0.000	0.000	-44.221

Traceless
	x	y	z
x	-0.005	0.897	0.000
y	0.897	-6.644	0.000
z	0.000	0.000	6.649

Polar
3z²-r²	13.299
x²-y²	4.426
xy	0.897
xz	0.000
yz	0.000

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

	x	y	z
x	6.222	-0.762	0.000
y	-0.762	9.242	0.000
z	0.000	0.000	8.236

<r²> (average value of r²) Å²

<r²>	309.914
(<r²>)^1/2	17.604

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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