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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-40.448134
Energy at 298.15K	-40.458205
HF Energy	-40.448134
Nuclear repulsion energy	59.178615

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3092	3013	0.00
2	A_g	1499	1460	0.00
3	A_g	1291	1259	0.00
4	A_g	1067	1040	0.00
5	A_g	620	604	0.00
6	A_g	176	171	0.00
7	A_u	3198	3116	10.07
8	A_u	1100	1072	7.75
9	A_u	774	755	8.53
10	A_u	101	98	5.18
11	B_g	3172	3091	0.00
12	B_g	1286	1254	0.00
13	B_g	948	923	0.00
14	B_u	3096	3017	15.24
15	B_u	1493	1455	9.65
16	B_u	1228	1197	71.62
17	B_u	546	532	99.58
18	B_u	169	165	9.92

Unscaled Zero Point Vibrational Energy (zpe) 12428.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12111.3 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 B3LYP/CEP-121G

A	B	C
0.91607	0.01847	0.01823

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.510	0.566	0.000
C2	-0.510	-0.566	0.000
Br3	-0.510	2.339	0.000
Br4	0.510	-2.339	0.000
H5	1.124	0.589	0.900
H6	1.124	0.589	-0.900
H7	-1.124	-0.589	0.900
H8	-1.124	-0.589	-0.900

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5236	2.0446	2.9051	1.0898	1.0898	2.1939	2.1939
C2	1.5236		2.9051	2.0446	2.1939	2.1939	1.0898	1.0898
Br3	2.0446	2.9051		4.7873	2.5574	2.5574	3.1239	3.1239
Br4	2.9051	2.0446	4.7873		3.1239	3.1239	2.5574	2.5574
H5	1.0898	2.1939	2.5574	3.1239		1.7992	2.5383	3.1113
H6	1.0898	2.1939	2.5574	3.1239	1.7992		3.1113	2.5383
H7	2.1939	1.0898	3.1239	2.5574	2.5383	3.1113		1.7992
H8	2.1939	1.0898	3.1239	2.5574	3.1113	2.5383	1.7992

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	108.126	C1	C2	H7	113.123
C1	C2	H8	113.123	C2	C1	Br3	108.126
C2	C1	H5	113.123	C2	C1	H6	113.123
Br3	C1	H5	105.256	Br3	C1	H6	105.256
Br4	C2	H7	105.256	Br4	C2	H8	105.256
H5	C1	H6	111.273	H7	C2	H8	111.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.491
2	C	-0.491
3	Br	0.045
4	Br	0.045
5	H	0.223
6	H	0.223
7	H	0.223
8	H	0.223

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	-42.472	1.855	0.000
y	1.855	-51.068	0.000
z	0.000	0.000	-43.081

Traceless
	x	y	z
x	4.602	1.855	0.000
y	1.855	-8.291	0.000
z	0.000	0.000	3.689

Polar
3z²-r²	7.377
x²-y²	8.596
xy	1.855
xz	0.000
yz	0.000

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

	x	y	z
x	5.970	-3.055	0.000
y	-3.055	13.849	0.000
z	0.000	0.000	4.047

<r²> (average value of r²) Å²

<r²>	122.981
(<r²>)^1/2	11.090

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-40.443114
Energy at 298.15K
HF Energy	-40.443114
Nuclear repulsion energy	60.077319

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 B3LYP/CEP-121G

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	3145	3065	0.97	116.47	0.75	0.86
2	A	3064	2986	26.76	293.46	0.01	0.03
3	A	1476	1438	1.26	6.60	0.67	0.80
4	A	1312	1279	28.00	10.02	0.52	0.68
5	A	1185	1155	3.68	36.07	0.72	0.84
6	A	1044	1017	1.10	4.72	0.65	0.79
7	A	908	885	12.74	24.23	0.50	0.67
8	A	518	505	11.74	26.02	0.09	0.17
9	A	219	214	1.54	3.39	0.57	0.72
10	A	72	70	0.30	3.23	0.74	0.85
11	B	3159	3078	8.96	33.23	0.75	0.86
12	B	3051	2973	4.86	65.34	0.75	0.86
13	B	1470	1432	12.47	22.61	0.75	0.86
14	B	1290	1257	85.08	3.58	0.75	0.86
15	B	1119	1090	5.83	14.03	0.75	0.86
16	B	854	832	28.39	2.37	0.75	0.86
17	B	550	536	25.21	20.34	0.75	0.86
18	B	338	329	9.60	5.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12385.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12070.0 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 B3LYP/CEP-121G

A	B	C
0.24382	0.02839	0.02616

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	0.690	1.208
C2	-0.327	-0.690	1.208
Br3	-0.327	1.875	-0.299
Br4	0.327	-1.875	-0.299
H5	0.057	1.233	2.120
H6	1.411	0.644	1.097
H7	-0.057	-1.233	2.120
H8	-1.411	-0.644	1.097

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5269	2.0263	2.9752	1.0948	1.0907	2.1623	2.1942
C2	1.5269		2.9752	2.0263	2.1623	2.1942	1.0948	1.0907
Br3	2.0263	2.9752		3.8070	2.5323	2.5465	3.9477	3.0776
Br4	2.9752	2.0263	3.8070		3.9477	3.0776	2.5323	2.5465
H5	1.0948	2.1623	2.5323	3.9477		1.7961	2.4685	2.5939
H6	1.0907	2.1942	2.5465	3.0776	1.7961		2.5939	3.1027
H7	2.1623	1.0948	3.9477	2.5323	2.4685	2.5939		1.7961
H8	2.1942	1.0907	3.0776	2.5465	2.5939	3.1027	1.7961

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	112.963	C1	C2	H7	110.037
C1	C2	H8	112.849	C2	C1	Br3	112.963
C2	C1	H5	110.037	C2	C1	H6	112.849
Br3	C1	H5	104.460	Br3	C1	H6	105.609
Br4	C2	H7	104.460	Br4	C2	H8	105.609
H5	C1	H6	110.538	H7	C2	H8	110.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.490
2	C	-0.490
3	Br	0.060
4	Br	0.060
5	H	0.208
6	H	0.222
7	H	0.208
8	H	0.222

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	3.063	3.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.790	1.102	0.000
y	1.102	-48.109	0.000
z	0.000	0.000	-38.407

Traceless
	x	y	z
x	0.468	1.102	0.000
y	1.102	-7.511	0.000
z	0.000	0.000	7.042

Polar
3z²-r²	14.085
x²-y²	5.319
xy	1.102
xz	0.000
yz	0.000

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

	x	y	z
x	4.861	-1.233	0.000
y	-1.233	8.812	0.000
z	0.000	0.000	7.931

<r²> (average value of r²) Å²

<r²>	114.500
(<r²>)^1/2	10.700

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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