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 BLYP/TZVP

	hartrees
Energy at 0K	-5226.964506
Energy at 298.15K
HF Energy	-5226.964506
Nuclear repulsion energy	408.145793

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 BLYP/TZVP

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	3043	3035	0.00	178.20	0.05	0.09
2	A_g	1457	1453	0.00	10.56	0.75	0.86
3	A_g	1239	1235	0.00	52.34	0.48	0.64
4	A_g	1026	1023	0.00	26.86	0.62	0.76
5	A_g	596	595	0.00	160.38	0.31	0.47
6	A_g	174	173	0.00	6.94	0.37	0.53
7	A_u	3126	3118	0.62	0.00	0.00	0.00
8	A_u	1062	1059	3.95	0.00	0.00	0.00
9	A_u	749	747	3.85	0.00	0.00	0.00
10	A_u	100	100	4.27	0.00	0.00	0.00
11	B_g	3102	3094	0.00	94.64	0.75	0.86
12	B_g	1252	1249	0.00	3.79	0.75	0.86
13	B_g	908	906	0.00	5.27	0.75	0.86
14	B_u	3052	3044	5.47	0.00	0.00	0.00
15	B_u	1452	1449	5.75	0.00	0.00	0.00
16	B_u	1177	1174	63.03	0.00	0.00	0.00
17	B_u	526	524	90.28	0.00	0.00	0.00
18	B_u	170	169	8.32	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12104.1 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12073.8 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 BLYP/TZVP

A	B	C
0.93165	0.01879	0.01855

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.564	0.000
C2	-0.502	-0.564	0.000
Br3	-0.502	2.319	0.000
Br4	0.502	-2.319	0.000
H5	1.121	0.585	0.898
H6	1.121	0.585	-0.898
H7	-1.121	-0.585	0.898
H8	-1.121	-0.585	-0.898

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5104	2.0213	2.8832	1.0909	1.0909	2.1819	2.1819
C2	1.5104		2.8832	2.0213	2.1819	2.1819	1.0909	1.0909
Br3	2.0213	2.8832		4.7450	2.5390	2.5390	3.1018	3.1018
Br4	2.8832	2.0213	4.7450		3.1018	3.1018	2.5390	2.5390
H5	1.0909	2.1819	2.5390	3.1018		1.7960	2.5287	3.1016
H6	1.0909	2.1819	2.5390	3.1018	1.7960		3.1016	2.5287
H7	2.1819	1.0909	3.1018	2.5390	2.5287	3.1016		1.7960
H8	2.1819	1.0909	3.1018	2.5390	3.1016	2.5287	1.7960

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	108.585	C1	C2	H7	113.026
C1	C2	H8	113.026	C2	C1	Br3	108.585
C2	C1	H5	113.026	C2	C1	H6	113.026
Br3	C1	H5	105.395	Br3	C1	H6	105.395
Br4	C2	H7	105.395	Br4	C2	H8	105.395
H5	C1	H6	110.803	H7	C2	H8	110.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.199
2	C	-0.199
3	Br	-0.131
4	Br	-0.131
5	H	0.165
6	H	0.165
7	H	0.165
8	H	0.165

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	-49.503	1.339	0.000
y	1.339	-56.694	0.000
z	0.000	0.000	-50.161

Traceless
	x	y	z
x	3.924	1.339	0.000
y	1.339	-6.862	0.000
z	0.000	0.000	2.938

Polar
3z²-r²	5.876
x²-y²	7.191
xy	1.339
xz	0.000
yz	0.000

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

	x	y	z
x	7.505	-2.382	0.000
y	-2.382	14.944	0.000
z	0.000	0.000	6.236

<r²> (average value of r²) Å²

<r²>	443.037
(<r²>)^1/2	21.048

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-5226.959926
Energy at 298.15K
HF Energy	-5226.959926
Nuclear repulsion energy	439.859927

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 BLYP/TZVP

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	3076	3068	0.01	106.01	0.73	0.84
2	A	3015	3007	14.66	300.00	0.02	0.04
3	A	1430	1427	0.92	4.28	0.74	0.85
4	A	1269	1266	23.35	6.51	0.58	0.73
5	A	1146	1143	2.80	15.92	0.75	0.86
6	A	995	993	1.55	3.56	0.48	0.65
7	A	870	868	8.18	9.34	0.37	0.54
8	A	504	502	9.65	17.08	0.09	0.16
9	A	218	218	1.31	2.36	0.42	0.59
10	A	72	72	0.22	1.79	0.71	0.83
11	B	3090	3083	1.67	27.07	0.75	0.86
12	B	3006	2998	1.73	68.14	0.75	0.86
13	B	1425	1422	10.16	15.11	0.75	0.86
14	B	1239	1236	84.81	3.33	0.75	0.86
15	B	1084	1081	2.76	5.14	0.75	0.86
16	B	817	815	22.39	1.30	0.75	0.86
17	B	536	535	19.75	12.87	0.75	0.86
18	B	336	335	8.71	3.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12064.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12033.8 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 BLYP/TZVP

A	B	C
0.24869	0.02877	0.02651

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

Geometric Data calculated at BLYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.316	0.688	1.196
C2	-0.316	-0.688	1.196
Br3	-0.316	1.864	-0.297
Br4	0.316	-1.864	-0.297
H5	0.032	1.222	2.110
H6	1.403	0.653	1.107
H7	-0.032	-1.222	2.110
H8	-1.403	-0.653	1.107

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5134	2.0029	2.9566	1.0957	1.0919	2.1454	2.1819
C2	1.5134		2.9566	2.0029	2.1454	2.1819	1.0957	1.0919
Br3	2.0029	2.9566		3.7817	2.5149	2.5284	3.9239	3.0806
Br4	2.9566	2.0029	3.7817		3.9239	3.0806	2.5149	2.5284
H5	1.0957	2.1454	2.5149	3.9239		1.7914	2.4449	2.5656
H6	1.0919	2.1819	2.5284	3.0806	1.7914		2.5656	3.0957
H7	2.1454	1.0957	3.9239	2.5149	2.4449	2.5656		1.7914
H8	2.1819	1.0919	3.0806	2.5284	2.5656	3.0957	1.7914

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	113.727	C1	C2	H7	109.592
C1	C2	H8	112.747	C2	C1	Br3	113.727
C2	C1	H5	109.592	C2	C1	H6	112.747
Br3	C1	H5	104.683	Br3	C1	H6	105.775
Br4	C2	H7	104.683	Br4	C2	H8	105.775
H5	C1	H6	109.951	H7	C2	H8	109.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.201
2	C	-0.201
3	Br	-0.116
4	Br	-0.116
5	H	0.153
6	H	0.165
7	H	0.153
8	H	0.165

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	2.684	2.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.891	0.897	0.000
y	0.897	-54.696	0.000
z	0.000	0.000	-45.576

Traceless
	x	y	z
x	0.244	0.897	0.000
y	0.897	-6.962	0.000
z	0.000	0.000	6.717

Polar
3z²-r²	13.435
x²-y²	4.804
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	6.732	-0.918	0.000
y	-0.918	10.660	0.000
z	0.000	0.000	9.158

<r²> (average value of r²) Å²

<r²>	330.872
(<r²>)^1/2	18.190

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

using model chemistry: BLYP/TZVP

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: BLYP/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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