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/aug-cc-pVTZ

	hartrees
Energy at 0K	-5223.024323
Energy at 298.15K
HF Energy	-5223.024323
Nuclear repulsion energy	417.581610

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/aug-cc-pVTZ

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	3264	2971	0.00	142.66	0.04	0.07
2	A_g	1615	1471	0.00	6.56	0.67	0.80
3	A_g	1417	1290	0.00	53.12	0.29	0.45
4	A_g	1126	1025	0.00	6.68	0.74	0.85
5	A_g	724	659	0.00	95.01	0.25	0.40
6	A_g	203	185	0.00	6.94	0.22	0.37
7	A_u	3346	3046	0.26	0.00	0.00	0.00
8	A_u	1205	1097	1.99	0.00	0.00	0.00
9	A_u	812	739	2.75	0.00	0.22	0.36
10	A_u	109	99	5.85	0.00	0.06	0.10
11	B_g	3323	3025	0.00	66.40	0.75	0.86
12	B_g	1398	1272	0.00	2.19	0.75	0.86
13	B_g	1035	943	0.00	0.92	0.75	0.86
14	B_u	3270	2977	11.16	0.00	0.00	0.00
15	B_u	1607	1463	8.87	0.00	0.00	0.00
16	B_u	1327	1208	87.38	0.00	0.00	0.00
17	B_u	635	578	100.68	0.00	0.00	0.00
18	B_u	196	178	7.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13306.2 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 12114.0 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 HF/aug-cc-pVTZ

A	B	C
0.96223	0.01967	0.01941

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

Geometric Data calculated at HF/aug-cc-pVTZ

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	2.266	0.000
Br4	0.490	-2.266	0.000
H5	1.105	0.581	0.882
H6	1.105	0.581	-0.882
H7	-1.105	-0.581	0.882
H8	-1.105	-0.581	-0.882

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5079	1.9563	2.8394	1.0748	1.0748	2.1567	2.1567
C2	1.5079		2.8394	1.9563	2.1567	2.1567	1.0748	1.0748
Br3	1.9563	2.8394		4.6373	2.4819	2.4819	3.0434	3.0434
Br4	2.8394	1.9563	4.6373		3.0434	3.0434	2.4819	2.4819
H5	1.0748	2.1567	2.4819	3.0434		1.7631	2.4962	3.0561
H6	1.0748	2.1567	2.4819	3.0434	1.7631		3.0561	2.4962
H7	2.1567	1.0748	3.0434	2.4819	2.4962	3.0561		1.7631
H8	2.1567	1.0748	3.0434	2.4819	3.0561	2.4962	1.7631

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	109.419	C1	C2	H7	112.164
C1	C2	H8	112.164	C2	C1	Br3	109.419
C2	C1	H5	112.164	C2	C1	H6	112.164
Br3	C1	H5	106.267	Br3	C1	H6	106.267
Br4	C2	H7	106.267	Br4	C2	H8	106.267
H5	C1	H6	110.214	H7	C2	H8	110.214

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.420
2	C	-0.420
3	Br	-0.163
4	Br	-0.163
5	H	0.292
6	H	0.292
7	H	0.292
8	H	0.292

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	-49.375	1.858	0.000
y	1.858	-57.785	0.000
z	0.000	0.000	-49.897

Traceless
	x	y	z
x	4.466	1.858	0.000
y	1.858	-8.149	0.000
z	0.000	0.000	3.683

Polar
3z²-r²	7.366
x²-y²	8.410
xy	1.858
xz	0.000
yz	0.000

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

	x	y	z
x	8.895	-1.706	0.000
y	-1.706	13.893	0.000
z	0.000	0.000	8.013

<r²> (average value of r²) Å²

<r²>	425.182
(<r²>)^1/2	20.620

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-5223.020205
Energy at 298.15K
HF Energy	-5223.020205
Nuclear repulsion energy	449.526732

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/aug-cc-pVTZ

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	3304	3008	0.02	76.13	0.75	0.85
2	A	3246	2955	22.73	216.14	0.03	0.06
3	A	1598	1455	0.16	3.96	0.63	0.77
4	A	1432	1304	27.70	5.98	0.08	0.15
5	A	1303	1186	0.77	3.95	0.72	0.84
6	A	1106	1007	0.72	1.45	0.66	0.80
7	A	984	896	8.72	4.11	0.20	0.34
8	A	593	540	13.87	31.24	0.06	0.11
9	A	242	221	1.50	1.44	0.20	0.33
10	A	83	75	0.39	0.96	0.59	0.74
11	B	3317	3020	1.59	20.65	0.75	0.86
12	B	3234	2944	3.54	30.73	0.75	0.86
13	B	1591	1448	10.97	7.49	0.75	0.86
14	B	1402	1276	94.24	5.59	0.75	0.86
15	B	1223	1114	1.42	0.90	0.75	0.86
16	B	927	844	17.26	1.19	0.75	0.86
17	B	631	575	25.63	13.50	0.75	0.86
18	B	381	347	8.21	2.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13298.3 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 12106.8 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 HF/aug-cc-pVTZ

A	B	C
0.26230	0.02994	0.02765

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

Geometric Data calculated at HF/aug-cc-pVTZ

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	1.826	-0.288
Br4	0.315	-1.826	-0.288
H5	0.048	1.201	2.067
H6	1.386	0.640	1.068
H7	-0.048	-1.201	2.067
H8	-1.386	-0.640	1.068

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5096	1.9461	2.8982	1.0782	1.0754	2.1254	2.1584
C2	1.5096		2.8982	1.9461	2.1254	2.1584	1.0782	1.0754
Br3	1.9461	2.8982		3.7053	2.4637	2.4770	3.8441	3.0107
Br4	2.8982	1.9461	3.7053		3.8441	3.0107	2.4637	2.4770
H5	1.0782	2.1254	2.4637	3.8441		1.7613	2.4033	2.5384
H6	1.0754	2.1584	2.4770	3.0107	1.7613		2.5384	3.0527
H7	2.1254	1.0782	3.8441	2.4637	2.4033	2.5384		1.7613
H8	2.1584	1.0754	3.0107	2.4770	2.5384	3.0527	1.7613

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	113.397	C1	C2	H7	109.303
C1	C2	H8	112.133	C2	C1	Br3	113.397
C2	C1	H5	109.303	C2	C1	H6	112.133
Br3	C1	H5	105.475	Br3	C1	H6	106.538
Br4	C2	H7	105.475	Br4	C2	H8	106.538
H5	C1	H6	109.738	H7	C2	H8	109.738

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.441
2	C	-0.441
3	Br	-0.127
4	Br	-0.127
5	H	0.268
6	H	0.300
7	H	0.268
8	H	0.300

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	2.907	2.907
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.700	1.224	0.000
y	1.224	-55.276	0.000
z	0.000	0.000	-45.471

Traceless
	x	y	z
x	0.673	1.224	0.000
y	1.224	-7.690	0.000
z	0.000	0.000	7.017

Polar
3z²-r²	14.034
x²-y²	5.576
xy	1.224
xz	0.000
yz	0.000

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

	x	y	z
x	8.305	-0.735	0.000
y	-0.735	11.347	0.000
z	0.000	0.000	9.783

<r²> (average value of r²) Å²

<r²>	318.696
(<r²>)^1/2	17.852

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

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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