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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-5226.880979
Energy at 298.15K	-5226.891118
HF Energy	-5226.880979
Nuclear repulsion energy	416.148451

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3116	3007	0.00
2	A_g	1464	1413	0.00
3	A_g	1265	1221	0.00
4	A_g	1083	1045	0.00
5	A_g	669	646	0.00
6	A_g	189	183	0.00
7	A_u	3207	3095	0.19
8	A_u	1088	1050	3.20
9	A_u	758	731	5.54
10	A_u	104	100	4.10
11	B_g	3185	3074	0.00
12	B_g	1269	1225	0.00
13	B_g	933	900	0.00
14	B_u	3123	3013	5.55
15	B_u	1452	1401	7.17
16	B_u	1187	1146	51.43
17	B_u	598	577	73.13
18	B_u	179	173	7.01

Unscaled Zero Point Vibrational Energy (zpe) 12434.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 11999.0 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 B3PW91/cc-pVDZ

A	B	C
0.94496	0.01958	0.01933

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.571	0.000
C2	-0.492	-0.571	0.000
Br3	-0.492	2.271	0.000
Br4	0.492	-2.271	0.000
H5	1.121	0.579	0.898
H6	1.121	0.579	-0.898
H7	-1.121	-0.579	0.898
H8	-1.121	-0.579	-0.898

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5075	1.9635	2.8421	1.0967	1.0967	2.1753	2.1753
C2	1.5075		2.8421	1.9635	2.1753	2.1753	1.0967	1.0967
Br3	1.9635	2.8421		4.6468	2.5040	2.5040	3.0537	3.0537
Br4	2.8421	1.9635	4.6468		3.0537	3.0537	2.5040	2.5040
H5	1.0967	2.1753	2.5040	3.0537		1.7958	2.5242	3.0978
H6	1.0967	2.1753	2.5040	3.0537	1.7958		3.0978	2.5242
H7	2.1753	1.0967	3.0537	2.5040	2.5242	3.0978		1.7958
H8	2.1753	1.0967	3.0537	2.5040	3.0978	2.5242	1.7958

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	109.225	C1	C2	H7	112.331
C1	C2	H8	112.331	C2	C1	Br3	109.225
C2	C1	H5	112.331	C2	C1	H6	112.331
Br3	C1	H5	106.342	Br3	C1	H6	106.342
Br4	C2	H7	106.342	Br4	C2	H8	106.342
H5	C1	H6	109.916	H7	C2	H8	109.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.121
2	C	-0.121
3	Br	-0.099
4	Br	-0.099
5	H	0.110
6	H	0.110
7	H	0.110
8	H	0.110

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	-48.235	1.178	0.000
y	1.178	-54.875	0.000
z	0.000	0.000	-48.931

Traceless
	x	y	z
x	3.668	1.178	0.000
y	1.178	-6.292	0.000
z	0.000	0.000	2.624

Polar
3z²-r²	5.248
x²-y²	6.640
xy	1.178
xz	0.000
yz	0.000

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

	x	y	z
x	6.494	-2.007	0.000
y	-2.007	12.184	0.000
z	0.000	0.000	5.300

<r²> (average value of r²) Å²

<r²>	425.948
(<r²>)^1/2	20.639

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-5226.877641
Energy at 298.15K
HF Energy	-5226.877641
Nuclear repulsion energy	450.065236

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3054	0.00
2	A	3097	2988	13.62
3	A	1437	1386	1.38
4	A	1293	1248	22.64
5	A	1185	1143	2.16
6	A	1043	1006	1.24
7	A	902	870	8.54
8	A	564	544	8.61
9	A	229	221	1.13
10	A	79	76	0.21
11	B	3177	3066	0.62
12	B	3088	2980	2.07
13	B	1428	1378	11.44
14	B	1256	1212	65.35
15	B	1110	1071	1.96
16	B	837	807	20.89
17	B	596	575	16.18
18	B	357	344	6.68

Unscaled Zero Point Vibrational Energy (zpe) 12419.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 11984.6 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 B3PW91/cc-pVDZ

A	B	C
0.25299	0.03052	0.02801

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.689	1.184
C2	-0.306	-0.689	1.184
Br3	-0.306	1.808	-0.295
Br4	0.306	-1.808	-0.295
H5	0.013	1.221	2.101
H6	1.401	0.655	1.115
H7	-0.013	-1.221	2.101
H8	-1.401	-0.655	1.115

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5084	1.9526	2.9023	1.1000	1.0973	2.1429	2.1740
C2	1.5084		2.9023	1.9526	2.1429	2.1740	1.1000	1.0973
Br3	1.9526	2.9023		3.6681	2.4873	2.4961	3.8731	3.0422
Br4	2.9023	1.9526	3.6681		3.8731	3.0422	2.4873	2.4961
H5	1.1000	2.1429	2.4873	3.8731		1.7938	2.4418	2.5477
H6	1.0973	2.1740	2.4961	3.0422	1.7938		2.5477	3.0930
H7	2.1429	1.1000	3.8731	2.4873	2.4418	2.5477		1.7938
H8	2.1740	1.0973	3.0422	2.4961	2.5477	3.0930	1.7938

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	113.360	C1	C2	H7	109.483
C1	C2	H8	112.122	C2	C1	Br3	113.360
C2	C1	H5	109.483	C2	C1	H6	112.122
Br3	C1	H5	105.720	Br3	C1	H6	106.451
Br4	C2	H7	105.720	Br4	C2	H8	106.451
H5	C1	H6	109.443	H7	C2	H8	109.443

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	C	-0.124
3	Br	-0.088
4	Br	-0.088
5	H	0.103
6	H	0.109
7	H	0.103
8	H	0.109

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	2.585	2.585
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.655	0.797	0.000
y	0.797	-52.934	0.000
z	0.000	0.000	-44.524

Traceless
	x	y	z
x	0.074	0.797	0.000
y	0.797	-6.345	0.000
z	0.000	0.000	6.271

Polar
3z²-r²	12.541
x²-y²	4.279
xy	0.797
xz	0.000
yz	0.000

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

	x	y	z
x	5.760	-0.773	0.000
y	-0.773	8.904	0.000
z	0.000	0.000	7.952

<r²> (average value of r²) Å²

<r²>	314.679
(<r²>)^1/2	17.739

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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