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 HF/Def2TZVPP

	hartrees
Energy at 0K	-5222.931815
Energy at 298.15K
HF Energy	-5222.931815
Nuclear repulsion energy	417.748579

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 HF/Def2TZVPP

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	3267	2961	0.00	148.34	0.05	0.10
2	A_g	1615	1464	0.00	8.88	0.68	0.81
3	A_g	1417	1285	0.00	42.93	0.40	0.57
4	A_g	1126	1020	0.00	8.14	0.75	0.86
5	A_g	725	657	0.00	88.52	0.29	0.45
6	A_g	203	184	0.00	6.38	0.28	0.44
7	A_u	3350	3036	0.67	0.00	0.00	0.00
8	A_u	1205	1092	2.59	0.00	0.00	0.00
9	A_u	812	736	3.00	0.00	0.33	0.49
10	A_u	110	99	5.89	0.00	0.33	0.50
11	B_g	3326	3015	0.00	75.94	0.75	0.86
12	B_g	1397	1267	0.00	2.90	0.75	0.86
13	B_g	1035	938	0.00	1.95	0.75	0.86
14	B_u	3273	2967	11.77	0.00	0.00	0.00
15	B_u	1608	1457	9.01	0.00	0.00	0.00
16	B_u	1327	1203	87.39	0.00	0.00	0.00
17	B_u	636	577	98.48	0.00	0.00	0.00
18	B_u	196	178	7.04	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13313.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 12067.4 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 HF/Def2TZVPP

A	B	C
0.96273	0.01968	0.01943

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.573	0.000
C2	-0.490	-0.573	0.000
Br3	-0.490	2.265	0.000
Br4	0.490	-2.265	0.000
H5	1.105	0.581	0.881
H6	1.105	0.581	-0.881
H7	-1.105	-0.581	0.881
H8	-1.105	-0.581	-0.881

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5077	1.9551	2.8385	1.0747	1.0747	2.1563	2.1563
C2	1.5077		2.8385	1.9551	2.1563	2.1563	1.0747	1.0747
Br3	1.9551	2.8385		4.6353	2.4813	2.4813	3.0421	3.0421
Br4	2.8385	1.9551	4.6353		3.0421	3.0421	2.4813	2.4813
H5	1.0747	2.1563	2.4813	3.0421		1.7628	2.4957	3.0555
H6	1.0747	2.1563	2.4813	3.0421	1.7628		3.0555	2.4957
H7	2.1563	1.0747	3.0421	2.4813	2.4957	3.0555		1.7628
H8	2.1563	1.0747	3.0421	2.4813	3.0555	2.4957	1.7628

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	109.433	C1	C2	H7	112.140
C1	C2	H8	112.140	C2	C1	Br3	109.433
C2	C1	H5	112.140	C2	C1	H6	112.140
Br3	C1	H5	106.297	Br3	C1	H6	106.297
Br4	C2	H7	106.297	Br4	C2	H8	106.297
H5	C1	H6	110.196	H7	C2	H8	110.196

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	C	-0.050
3	Br	-0.167
4	Br	-0.167
5	H	0.108
6	H	0.108
7	H	0.108
8	H	0.108

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	-49.245	1.845	0.000
y	1.845	-57.725	0.000
z	0.000	0.000	-49.778

Traceless
	x	y	z
x	4.507	1.845	0.000
y	1.845	-8.214	0.000
z	0.000	0.000	3.708

Polar
3z²-r²	7.415
x²-y²	8.481
xy	1.845
xz	0.000
yz	0.000

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

	x	y	z
x	7.897	-1.933	0.000
y	-1.933	13.113	0.000
z	0.000	0.000	6.871

<r²> (average value of r²) Å²

<r²>	424.800
(<r²>)^1/2	20.611

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-5222.927697
Energy at 298.15K
HF Energy	-5222.927697
Nuclear repulsion energy	449.795747

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 HF/Def2TZVPP

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	3307	2997	0.07	85.05	0.75	0.86
2	A	3248	2944	23.80	216.68	0.03	0.06
3	A	1598	1448	0.13	4.47	0.64	0.78
4	A	1432	1298	28.96	3.00	0.24	0.39
5	A	1303	1181	1.15	5.65	0.71	0.83
6	A	1106	1003	0.57	1.92	0.69	0.82
7	A	984	892	9.10	4.39	0.29	0.45
8	A	594	539	13.93	26.19	0.08	0.14
9	A	242	220	1.47	1.48	0.36	0.53
10	A	83	75	0.40	1.22	0.67	0.80
11	B	3320	3009	2.20	21.16	0.75	0.86
12	B	3236	2934	3.30	36.77	0.75	0.86
13	B	1592	1443	10.38	9.40	0.75	0.86
14	B	1401	1270	92.10	4.93	0.75	0.86
15	B	1223	1109	1.98	1.87	0.75	0.86
16	B	927	840	17.84	1.41	0.75	0.86
17	B	632	573	24.98	15.48	0.75	0.86
18	B	382	346	8.04	2.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13305.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 12060.2 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 HF/Def2TZVPP

A	B	C
0.26246	0.02999	0.02769

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.315	0.686	1.158
C2	-0.315	-0.686	1.158
Br3	-0.315	1.824	-0.288
Br4	0.315	-1.824	-0.288
H5	0.048	1.200	2.067
H6	1.385	0.640	1.068
H7	-0.048	-1.200	2.067
H8	-1.385	-0.640	1.068

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5095	1.9448	2.8968	1.0782	1.0754	2.1254	2.1579
C2	1.5095		2.8968	1.9448	2.1254	2.1579	1.0782	1.0754
Br3	1.9448	2.8968		3.7025	2.4630	2.4763	3.8426	3.0092
Br4	2.8968	1.9448	3.7025		3.8426	3.0092	2.4630	2.4763
H5	1.0782	2.1254	2.4630	3.8426		1.7610	2.4029	2.5378
H6	1.0754	2.1579	2.4763	3.0092	1.7610		2.5378	3.0521
H7	2.1254	1.0782	3.8426	2.4630	2.4029	2.5378		1.7610
H8	2.1579	1.0754	3.0092	2.4763	2.5378	3.0521	1.7610

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	113.384	C1	C2	H7	109.303
C1	C2	H8	112.099	C2	C1	Br3	113.384
C2	C1	H5	109.303	C2	C1	H6	112.099
Br3	C1	H5	105.515	Br3	C1	H6	106.575
Br4	C2	H7	105.515	Br4	C2	H8	106.575
H5	C1	H6	109.712	H7	C2	H8	109.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.057
3	Br	-0.150
4	Br	-0.150
5	H	0.104
6	H	0.103
7	H	0.104
8	H	0.103

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	2.931	2.931
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.562	1.190	0.000
y	1.190	-55.090	0.000
z	0.000	0.000	-45.398

Traceless
	x	y	z
x	0.682	1.190	0.000
y	1.190	-7.610	0.000
z	0.000	0.000	6.928

Polar
3z²-r²	13.855
x²-y²	5.528
xy	1.190
xz	0.000
yz	0.000

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

	x	y	z
x	7.259	-0.812	0.000
y	-0.812	10.360	0.000
z	0.000	0.000	9.064

<r²> (average value of r²) Å²

<r²>	318.228
(<r²>)^1/2	17.839

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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