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 PBEPBE/cc-pVTZ-PP

	hartrees
Energy at 0K	-912.245838
Energy at 298.15K
HF Energy	-912.245838
Nuclear repulsion energy	276.884885

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 PBEPBE/cc-pVTZ-PP

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	3035	3035	0.00	168.84	0.03	0.06
2	A_g	1435	1435	0.00	8.51	0.74	0.85
3	A_g	1218	1218	0.00	39.11	0.45	0.62
4	A_g	1051	1051	0.00	14.54	0.66	0.80
5	A_g	633	633	0.00	118.56	0.27	0.43
6	A_g	181	181	0.00	4.25	0.27	0.43
7	A_u	3117	3117	0.25	0.00	0.00	0.00
8	A_u	1051	1051	3.35	0.00	0.66	0.80
9	A_u	737	737	4.49	0.00	0.00	0.00
10	A_u	99	99	3.67	0.00	0.00	0.00
11	B_g	3092	3092	0.00	82.97	0.75	0.86
12	B_g	1239	1239	0.00	1.95	0.75	0.86
13	B_g	904	904	0.00	3.66	0.75	0.86
14	B_u	3044	3044	4.77	0.00	0.00	0.00
15	B_u	1431	1431	6.91	0.00	0.00	0.00
16	B_u	1152	1152	44.27	0.00	0.00	0.00
17	B_u	572	572	73.33	0.00	0.00	0.00
18	B_u	169	169	7.01	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12079.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12079.6 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 PBEPBE/cc-pVTZ-PP

A	B	C
0.93948	0.01947	0.01922

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

Geometric Data calculated at PBEPBE/cc-pVTZ-PP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.496	0.566	0.000
C2	-0.496	-0.566	0.000
Br3	-0.496	2.277	0.000
Br4	0.496	-2.277	0.000
H5	1.121	0.577	0.897
H6	1.121	0.577	-0.897
H7	-1.121	-0.577	0.897
H8	-1.121	-0.577	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5048	1.9785	2.8427	1.0935	1.0935	2.1738	2.1738
C2	1.5048		2.8427	1.9785	2.1738	2.1738	1.0935	1.0935
Br3	1.9785	2.8427		4.6612	2.5124	2.5124	3.0562	3.0562
Br4	2.8427	1.9785	4.6612		3.0562	3.0562	2.5124	2.5124
H5	1.0935	2.1738	2.5124	3.0562		1.7949	2.5213	3.0949
H6	1.0935	2.1738	2.5124	3.0562	1.7949		3.0949	2.5213
H7	2.1738	1.0935	3.0562	2.5124	2.5213	3.0949		1.7949
H8	2.1738	1.0935	3.0562	2.5124	3.0949	2.5213	1.7949

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	108.627	C1	C2	H7	112.611
C1	C2	H8	112.611	C2	C1	Br3	108.627
C2	C1	H5	112.611	C2	C1	H6	112.611
Br3	C1	H5	106.125	Br3	C1	H6	106.125
Br4	C2	H7	106.125	Br4	C2	H8	106.125
H5	C1	H6	110.306	H7	C2	H8	110.306

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ-PP Charges (e)

Number	Element	Mulliken
1	C	-0.191
2	C	-0.191
3	Br	-0.089
4	Br	-0.089
5	H	0.140
6	H	0.140
7	H	0.140
8	H	0.140

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	-48.409	1.093	0.000
y	1.093	-54.510	0.000
z	0.000	0.000	-49.033

Traceless
	x	y	z
x	3.362	1.093	0.000
y	1.093	-5.789	0.000
z	0.000	0.000	2.427

Polar
3z²-r²	4.853
x²-y²	6.101
xy	1.093
xz	0.000
yz	0.000

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

	x	y	z
x	8.135	-1.885	0.000
y	-1.885	14.649	0.000
z	0.000	0.000	7.064

<r²> (average value of r²) Å²

<r²>	319.589
(<r²>)^1/2	17.877

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ-PP

	hartrees
Energy at 0K	-912.242119
Energy at 298.15K
HF Energy	-912.242119
Nuclear repulsion energy	293.369416

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 PBEPBE/cc-pVTZ-PP

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	3071	3071	0.00	94.73	0.75	0.86
2	A	3013	3013	13.20	278.35	0.01	0.03
3	A	1408	1408	1.05	3.03	0.74	0.85
4	A	1253	1253	17.56	3.95	0.43	0.60
5	A	1141	1141	2.02	11.18	0.75	0.86
6	A	1009	1009	1.67	2.71	0.43	0.60
7	A	872	872	7.57	6.82	0.37	0.54
8	A	542	542	6.34	17.54	0.05	0.10
9	A	219	219	1.12	1.77	0.32	0.48
10	A	74	74	0.16	1.03	0.69	0.82
11	B	3086	3086	1.03	28.64	0.75	0.86
12	B	3005	3005	1.81	58.04	0.75	0.86
13	B	1405	1405	12.78	11.60	0.75	0.86
14	B	1220	1220	60.50	3.20	0.75	0.86
15	B	1076	1076	1.85	3.45	0.75	0.86
16	B	813	813	20.59	1.01	0.75	0.86
17	B	572	572	14.93	7.45	0.75	0.86
18	B	342	342	5.83	2.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12058.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12058.9 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 PBEPBE/cc-pVTZ-PP

A	B	C
0.25137	0.03027	0.02779

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

Geometric Data calculated at PBEPBE/cc-pVTZ-PP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.687	1.189
C2	-0.310	-0.687	1.189
Br3	-0.310	1.816	-0.296
Br4	0.310	-1.816	-0.296
H5	0.022	1.222	2.102
H6	1.401	0.651	1.110
H7	-0.022	-1.222	2.102
H8	-1.401	-0.651	1.110

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5068	1.9649	2.9093	1.0976	1.0944	2.1424	2.1730
C2	1.5068		2.9093	1.9649	2.1424	2.1730	1.0976	1.0944
Br3	1.9649	2.9093		3.6836	2.4921	2.5016	3.8809	3.0412
Br4	2.9093	1.9649	3.6836		3.8809	3.0412	2.4921	2.5016
H5	1.0976	2.1424	2.4921	3.8809		1.7926	2.4454	2.5529
H6	1.0944	2.1730	2.5016	3.0412	1.7926		2.5529	3.0892
H7	2.1424	1.0976	3.8809	2.4921	2.4454	2.5529		1.7926
H8	2.1730	1.0944	3.0412	2.5016	2.5529	3.0892	1.7926

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	113.200	C1	C2	H7	109.688
C1	C2	H8	112.339	C2	C1	Br3	113.200
C2	C1	H5	109.688	C2	C1	H6	112.339
Br3	C1	H5	105.393	Br3	C1	H6	106.200
Br4	C2	H7	105.393	Br4	C2	H8	106.200
H5	C1	H6	109.731	H7	C2	H8	109.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ-PP Charges (e)

Number	Element	Mulliken
1	C	-0.194
2	C	-0.194
3	Br	-0.073
4	Br	-0.073
5	H	0.131
6	H	0.136
7	H	0.131
8	H	0.136

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	2.432	2.432
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.797	0.776	0.000
y	0.776	-52.917	0.000
z	0.000	0.000	-44.677

Traceless
	x	y	z
x	-0.001	0.776	0.000
y	0.776	-6.180	0.000
z	0.000	0.000	6.180

Polar
3z²-r²	12.361
x²-y²	4.120
xy	0.776
xz	0.000
yz	0.000

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

	x	y	z
x	7.445	-0.718	0.000
y	-0.718	11.142	0.000
z	0.000	0.000	9.415

<r²> (average value of r²) Å²

<r²>	247.286
(<r²>)^1/2	15.725

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

using model chemistry: PBEPBE/cc-pVTZ-PP

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: PBEPBE/cc-pVTZ-PP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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