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 B1B95/6-31G

	hartrees
Energy at 0K	-5222.352418
Energy at 298.15K	-5222.362563
HF Energy	-5222.352418
Nuclear repulsion energy	413.735370

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3028	0.00
2	A_g	1530	1459	0.00
3	A_g	1314	1253	0.00
4	A_g	1119	1068	0.00
5	A_g	654	624	0.00
6	A_g	188	180	0.00
7	A_u	3275	3123	1.23
8	A_u	1124	1072	2.83
9	A_u	777	741	8.29
10	A_u	104	99	5.44
11	B_g	3251	3101	0.00
12	B_g	1323	1262	0.00
13	B_g	943	899	0.00
14	B_u	3183	3035	5.12
15	B_u	1523	1453	16.26
16	B_u	1250	1192	46.04
17	B_u	587	560	82.43
18	B_u	178	170	8.96

Unscaled Zero Point Vibrational Energy (zpe) 12749.6 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 12159.3 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 B1B95/6-31G

A	B	C
0.93348	0.01940	0.01914

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.503	0.554	0.000
C2	-0.503	-0.554	0.000
Br3	-0.503	2.280	0.000
Br4	0.503	-2.280	0.000
H5	1.119	0.565	0.894
H6	1.119	0.565	-0.894
H7	-1.119	-0.565	0.894
H8	-1.119	-0.565	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4975	1.9984	2.8346	1.0858	1.0858	2.1643	2.1643
C2	1.4975		2.8346	1.9984	2.1643	2.1643	1.0858	1.0858
Br3	1.9984	2.8346		4.6705	2.5249	2.5249	3.0452	3.0452
Br4	2.8346	1.9984	4.6705		3.0452	3.0452	2.5249	2.5249
H5	1.0858	2.1643	2.5249	3.0452		1.7888	2.5067	3.0795
H6	1.0858	2.1643	2.5249	3.0452	1.7888		3.0795	2.5067
H7	2.1643	1.0858	3.0452	2.5249	2.5067	3.0795		1.7888
H8	2.1643	1.0858	3.0452	2.5249	3.0795	2.5067	1.7888

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	107.492	C1	C2	H7	112.851
C1	C2	H8	112.851	C2	C1	Br3	107.492
C2	C1	H5	112.851	C2	C1	H6	112.851
Br3	C1	H5	106.095	Br3	C1	H6	106.095
Br4	C2	H7	106.095	Br4	C2	H8	106.095
H5	C1	H6	110.926	H7	C2	H8	110.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.516
2	C	-0.516
3	Br	0.019
4	Br	0.019
5	H	0.248
6	H	0.248
7	H	0.248
8	H	0.248

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	-48.468	1.915	0.000
y	1.915	-57.133	0.000
z	0.000	0.000	-49.058

Traceless
	x	y	z
x	4.627	1.915	0.000
y	1.915	-8.369	0.000
z	0.000	0.000	3.742

Polar
3z²-r²	7.484
x²-y²	8.664
xy	1.915
xz	0.000
yz	0.000

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

	x	y	z
x	5.308	-2.688	0.000
y	-2.688	11.558	0.000
z	0.000	0.000	3.858

<r²> (average value of r²) Å²

<r²>	430.153
(<r²>)^1/2	20.740

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-5222.348973
Energy at 298.15K
HF Energy	-5222.348973
Nuclear repulsion energy	455.340804

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 B1B95/6-31G

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	3228	3078	0.03	112.43	0.75	0.85
2	A	3153	3007	11.35	234.91	0.01	0.02
3	A	1508	1439	1.32	8.30	0.70	0.82
4	A	1342	1280	21.13	6.26	0.63	0.77
5	A	1217	1161	1.37	32.01	0.74	0.85
6	A	1080	1030	2.12	4.84	0.62	0.77
7	A	925	882	8.82	16.81	0.57	0.73
8	A	549	523	12.07	20.70	0.12	0.21
9	A	227	217	1.15	1.73	0.54	0.70
10	A	86	82	0.21	1.92	0.74	0.85
11	B	3242	3092	1.55	37.79	0.75	0.86
12	B	3146	3000	1.99	63.11	0.75	0.86
13	B	1505	1435	19.04	22.75	0.75	0.86
14	B	1314	1253	45.58	2.28	0.75	0.86
15	B	1149	1096	2.18	11.80	0.75	0.86
16	B	859	819	23.86	1.19	0.75	0.86
17	B	582	555	15.39	15.13	0.75	0.86
18	B	358	341	9.13	5.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12734.6 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 12145.0 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 B1B95/6-31G

A	B	C
0.23303	0.03268	0.02954

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.682	1.249
C2	-0.312	-0.682	1.249
Br3	-0.312	1.742	-0.308
Br4	0.312	-1.742	-0.308
H5	0.010	1.249	2.128
H6	1.395	0.645	1.172
H7	-0.010	-1.249	2.128
H8	-1.395	-0.645	1.172

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4988	1.9845	2.8809	1.0890	1.0865	2.1457	2.1626
C2	1.4988		2.8809	1.9845	2.1457	2.1626	1.0890	1.0865
Br3	1.9845	2.8809		3.5400	2.5060	2.5116	3.8698	3.0105
Br4	2.8809	1.9845	3.5400		3.8698	3.0105	2.5060	2.5116
H5	1.0890	2.1457	2.5060	3.8698		1.7880	2.4987	2.5442
H6	1.0865	2.1626	2.5116	3.0105	1.7880		2.5442	3.0732
H7	2.1457	1.0890	3.8698	2.5060	2.4987	2.5442		1.7880
H8	2.1626	1.0865	3.0105	2.5116	2.5442	3.0732	1.7880

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	110.827	C1	C2	H7	111.030
C1	C2	H8	112.567	C2	C1	Br3	110.827
C2	C1	H5	111.030	C2	C1	H6	112.567
Br3	C1	H5	105.513	Br3	C1	H6	106.013
Br4	C2	H7	105.513	Br4	C2	H8	106.013
H5	C1	H6	110.545	H7	C2	H8	110.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.524
2	C	-0.524
3	Br	0.038
4	Br	0.038
5	H	0.238
6	H	0.247
7	H	0.238
8	H	0.247

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	3.069	3.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.833	1.110	0.000
y	1.110	-53.635	0.000
z	0.000	0.000	-44.485

Traceless
	x	y	z
x	0.227	1.110	0.000
y	1.110	-6.976	0.000
z	0.000	0.000	6.749

Polar
3z²-r²	13.498
x²-y²	4.802
xy	1.110
xz	0.000
yz	0.000

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

	x	y	z
x	4.419	-1.012	0.000
y	-1.012	7.280	0.000
z	0.000	0.000	7.374

<r²> (average value of r²) Å²

<r²>	301.653
(<r²>)^1/2	17.368

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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