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/6-31G**

	hartrees
Energy at 0K	-5222.005030
Energy at 298.15K	-5222.015012
HF Energy	-5222.005030
Nuclear repulsion energy	409.124172

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3050	3027	0.00
2	A_g	1464	1453	0.00
3	A_g	1234	1224	0.00
4	A_g	1030	1022	0.00
5	A_g	613	608	0.00
6	A_g	177	176	0.00
7	A_u	3136	3112	2.17
8	A_u	1055	1047	2.61
9	A_u	740	734	4.19
10	A_u	96	95	4.14
11	B_g	3114	3090	0.00
12	B_g	1252	1242	0.00
13	B_g	899	892	0.00
14	B_u	3058	3034	6.79
15	B_u	1457	1446	3.73
16	B_u	1165	1156	60.28
17	B_u	546	542	85.15
18	B_u	171	170	7.90

Unscaled Zero Point Vibrational Energy (zpe) 12128.7 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 12035.3 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 BLYP/6-31G**

A	B	C
0.92515	0.01891	0.01867

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.503	0.568	0.000
C2	-0.503	-0.568	0.000
Br3	-0.503	2.311	0.000
Br4	0.503	-2.311	0.000
H5	1.126	0.583	0.901
H6	1.126	0.583	-0.901
H7	-1.126	-0.583	0.901
H8	-1.126	-0.583	-0.901

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5168	2.0125	2.8786	1.0950	1.0950	2.1877	2.1877
C2	1.5168		2.8786	2.0125	2.1877	2.1877	1.0950	1.0950
Br3	2.0125	2.8786		4.7299	2.5397	2.5397	3.0937	3.0937
Br4	2.8786	2.0125	4.7299		3.0937	3.0937	2.5397	2.5397
H5	1.0950	2.1877	2.5397	3.0937		1.8011	2.5349	3.1096
H6	1.0950	2.1877	2.5397	3.0937	1.8011		3.1096	2.5349
H7	2.1877	1.0950	3.0937	2.5397	2.5349	3.1096		1.8011
H8	2.1877	1.0950	3.0937	2.5397	3.1096	2.5349	1.8011

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	108.480	C1	C2	H7	112.784
C1	C2	H8	112.784	C2	C1	Br3	108.480
C2	C1	H5	112.784	C2	C1	H6	112.784
Br3	C1	H5	105.810	Br3	C1	H6	105.810
Br4	C2	H7	105.810	Br4	C2	H8	105.810
H5	C1	H6	110.660	H7	C2	H8	110.660

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.175
2	C	-0.175
3	Br	-0.136
4	Br	-0.136
5	H	0.155
6	H	0.155
7	H	0.155
8	H	0.155

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	-48.257	1.266	0.000
y	1.266	-55.094	0.000
z	0.000	0.000	-49.037

Traceless
	x	y	z
x	3.809	1.266	0.000
y	1.266	-6.448	0.000
z	0.000	0.000	2.639

Polar
3z²-r²	5.278
x²-y²	6.838
xy	1.266
xz	0.000
yz	0.000

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

	x	y	z
x	6.965	-2.008	0.000
y	-2.008	13.354	0.000
z	0.000	0.000	6.019

<r²> (average value of r²) Å²

<r²>	439.810
(<r²>)^1/2	20.972

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-5222.001495
Energy at 298.15K
HF Energy	-5222.001495
Nuclear repulsion energy	446.358015

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/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	3090	3066	0.06	99.16	0.74	0.85
2	A	3022	2999	16.08	233.17	0.02	0.04
3	A	1439	1428	0.07	6.51	0.63	0.77
4	A	1268	1258	25.31	5.12	0.58	0.73
5	A	1143	1134	3.21	20.21	0.75	0.86
6	A	991	984	1.18	3.95	0.60	0.75
7	A	874	867	7.25	8.84	0.47	0.64
8	A	517	513	10.29	18.44	0.08	0.15
9	A	216	214	1.22	1.34	0.25	0.40
10	A	79	79	0.16	0.96	0.71	0.83
11	B	3104	3080	3.07	29.15	0.75	0.86
12	B	3014	2991	2.04	70.02	0.75	0.86
13	B	1429	1418	6.91	19.04	0.75	0.86
14	B	1233	1223	72.31	1.04	0.75	0.86
15	B	1080	1072	1.88	6.07	0.75	0.86
16	B	811	805	18.25	0.64	0.75	0.86
17	B	549	545	15.33	9.44	0.75	0.86
18	B	338	335	8.58	3.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12098.4 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 12005.3 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 BLYP/6-31G**

A	B	C
0.23716	0.03060	0.02789

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.693	1.233
C2	-0.310	-0.693	1.233
Br3	-0.310	1.804	-0.305
Br4	0.310	-1.804	-0.305
H5	0.004	1.246	2.132
H6	1.403	0.663	1.159
H7	-0.004	-1.246	2.132
H8	-1.403	-0.663	1.159

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5186	1.9966	2.9332	1.0992	1.0957	2.1608	2.1859
C2	1.5186		2.9332	1.9966	2.1608	2.1859	1.0992	1.0957
Br3	1.9966	2.9332		3.6615	2.5205	2.5264	3.9169	3.0703
Br4	2.9332	1.9966	3.6615		3.9169	3.0703	2.5205	2.5264
H5	1.0992	2.1608	2.5205	3.9169		1.8007	2.4927	2.5636
H6	1.0957	2.1859	2.5264	3.0703	1.8007		2.5636	3.1032
H7	2.1608	1.0992	3.9169	2.5205	2.4927	2.5636		1.8007
H8	2.1859	1.0957	3.0703	2.5264	2.5636	3.1032	1.8007

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	112.406	C1	C2	H7	110.233
C1	C2	H8	112.468	C2	C1	Br3	112.406
C2	C1	H5	110.233	C2	C1	H6	112.468
Br3	C1	H5	105.303	Br3	C1	H6	105.865
Br4	C2	H7	105.303	Br4	C2	H8	105.865
H5	C1	H6	110.255	H7	C2	H8	110.255

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.179
2	C	-0.179
3	Br	-0.119
4	Br	-0.119
5	H	0.143
6	H	0.155
7	H	0.143
8	H	0.155

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	2.624	2.624
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.729	0.871	0.000
y	0.871	-53.042	0.000
z	0.000	0.000	-44.272

Traceless
	x	y	z
x	-0.071	0.871	0.000
y	0.871	-6.542	0.000
z	0.000	0.000	6.613

Polar
3z²-r²	13.226
x²-y²	4.313
xy	0.871
xz	0.000
yz	0.000

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

	x	y	z
x	6.326	-0.778	0.000
y	-0.778	9.641	0.000
z	0.000	0.000	8.433

<r²> (average value of r²) Å²

<r²>	316.416
(<r²>)^1/2	17.788

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

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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