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 M06-2X/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5226.956964
Energy at 298.15K
HF Energy	-5226.956964
Nuclear repulsion energy	419.048313

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 M06-2X/6-311+G(3df,2p)

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	3127	3127	0.00	141.27	0.03	0.05
2	A_g	1495	1495	0.00	6.54	0.68	0.81
3	A_g	1298	1298	0.00	42.45	0.28	0.44
4	A_g	1083	1083	0.00	7.38	0.75	0.86
5	A_g	701	701	0.00	85.31	0.24	0.39
6	A_g	197	197	0.00	4.62	0.22	0.36
7	A_u	3210	3210	0.39	0.00	0.00	0.00
8	A_u	1119	1119	2.23	0.00	0.00	0.00
9	A_u	756	756	3.02	0.00	0.00	0.00
10	A_u	115	115	4.58	0.00	0.00	0.00
11	B_g	3188	3188	0.00	64.42	0.75	0.86
12	B_g	1293	1293	0.00	2.22	0.75	0.86
13	B_g	961	961	0.00	1.08	0.75	0.86
14	B_u	3135	3135	3.38	0.00	0.00	0.00
15	B_u	1491	1491	8.52	0.00	0.00	0.00
16	B_u	1223	1223	50.65	0.00	0.00	0.00
17	B_u	631	631	70.76	0.00	0.00	0.00
18	B_u	189	189	6.28	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12605.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12605.9 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 M06-2X/6-311+G(3df,2p)

A	B	C
0.95147	0.01987	0.01961

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

Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.570	0.000
C2	-0.492	-0.570	0.000
Br3	-0.492	2.253	0.000
Br4	0.492	-2.253	0.000
H5	1.112	0.573	0.890
H6	1.112	0.573	-0.890
H7	-1.112	-0.573	0.890
H8	-1.112	-0.573	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5063	1.9502	2.8234	1.0844	1.0844	2.1614	2.1614
C2	1.5063		2.8234	1.9502	2.1614	2.1614	1.0844	1.0844
Br3	1.9502	2.8234		4.6132	2.4882	2.4882	3.0270	3.0270
Br4	2.8234	1.9502	4.6132		3.0270	3.0270	2.4882	2.4882
H5	1.0844	2.1614	2.4882	3.0270		1.7794	2.5021	3.0703
H6	1.0844	2.1614	2.4882	3.0270	1.7794		3.0703	2.5021
H7	2.1614	1.0844	3.0270	2.4882	2.5021	3.0703		1.7794
H8	2.1614	1.0844	3.0270	2.4882	3.0703	2.5021	1.7794

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	108.864	C1	C2	H7	112.058
C1	C2	H8	112.058	C2	C1	Br3	108.864
C2	C1	H5	112.058	C2	C1	H6	112.058
Br3	C1	H5	106.649	Br3	C1	H6	106.649
Br4	C2	H7	106.649	Br4	C2	H8	106.649
H5	C1	H6	110.258	H7	C2	H8	110.258

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.434
2	C	-0.434
3	Br	-0.071
4	Br	-0.071
5	H	0.253
6	H	0.253
7	H	0.253
8	H	0.253

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	1.494	0.000
y	1.494	-56.323	0.000
z	0.000	0.000	-49.862

Traceless
	x	y	z
x	3.847	1.494	0.000
y	1.494	-6.770	0.000
z	0.000	0.000	2.923

Polar
3z²-r²	5.845
x²-y²	7.078
xy	1.494
xz	0.000
yz	0.000

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

	x	y	z
x	8.943	-1.665	0.000
y	-1.665	14.258	0.000
z	0.000	0.000	8.145

<r²> (average value of r²) Å²

<r²>	421.016
(<r²>)^1/2	20.519

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5226.954159
Energy at 298.15K
HF Energy	-5226.954159
Nuclear repulsion energy	454.450433

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 M06-2X/6-311+G(3df,2p)

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	3170	3170	0.05	74.17	0.75	0.86
2	A	3111	3111	9.82	219.63	0.02	0.04
3	A	1476	1476	0.76	3.23	0.69	0.81
4	A	1318	1318	17.30	4.11	0.12	0.21
5	A	1206	1206	0.70	5.00	0.74	0.85
6	A	1050	1050	1.00	1.22	0.70	0.82
7	A	923	923	7.11	4.06	0.17	0.29
8	A	583	583	7.85	23.28	0.05	0.10
9	A	236	236	1.13	1.22	0.20	0.34
10	A	84	84	0.22	0.76	0.60	0.75
11	B	3182	3182	0.04	25.24	0.75	0.86
12	B	3104	3104	2.05	33.60	0.75	0.86
13	B	1472	1472	13.23	8.24	0.75	0.86
14	B	1287	1287	59.05	3.11	0.75	0.86
15	B	1136	1136	1.11	1.12	0.75	0.86
16	B	861	861	17.84	0.92	0.75	0.86
17	B	618	618	14.53	8.01	0.75	0.86
18	B	366	366	5.88	1.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12590.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12590.9 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 M06-2X/6-311+G(3df,2p)

A	B	C
0.25282	0.03137	0.02873

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

Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.688	1.186
C2	-0.308	-0.688	1.186
Br3	-0.308	1.782	-0.295
Br4	0.308	-1.782	-0.295
H5	0.019	1.218	2.090
H6	1.390	0.646	1.112
H7	-0.019	-1.218	2.090
H8	-1.390	-0.646	1.112

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5073	1.9413	2.8794	1.0873	1.0852	2.1348	2.1606
C2	1.5073		2.8794	1.9413	2.1348	2.1606	1.0873	1.0852
Br3	1.9413	2.8794		3.6163	2.4720	2.4802	3.8433	3.0076
Br4	2.8794	1.9413	3.6163		3.8433	3.0076	2.4720	2.4802
H5	1.0873	2.1348	2.4720	3.8433		1.7786	2.4370	2.5332
H6	1.0852	2.1606	2.4802	3.0076	1.7786		2.5332	3.0657
H7	2.1348	1.0873	3.8433	2.4720	2.4370	2.5332		1.7786
H8	2.1606	1.0852	3.0076	2.4802	2.5332	3.0657	1.7786

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	112.618	C1	C2	H7	109.668
C1	C2	H8	111.876	C2	C1	Br3	112.618
C2	C1	H5	109.668	C2	C1	H6	111.876
Br3	C1	H5	105.944	Br3	C1	H6	106.622
Br4	C2	H7	105.944	Br4	C2	H8	106.622
H5	C1	H6	109.904	H7	C2	H8	109.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.413
2	C	-0.413
3	Br	-0.067
4	Br	-0.067
5	H	0.234
6	H	0.246
7	H	0.234
8	H	0.246

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	2.665	2.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.666	1.025	0.000
y	1.025	-54.238	0.000
z	0.000	0.000	-45.369

Traceless
	x	y	z
x	0.138	1.025	0.000
y	1.025	-6.721	0.000
z	0.000	0.000	6.583

Polar
3z²-r²	13.166
x²-y²	4.572
xy	1.025
xz	0.000
yz	0.000

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

	x	y	z
x	8.410	-0.669	0.000
y	-0.669	11.547	0.000
z	0.000	0.000	9.928

<r²> (average value of r²) Å²

<r²>	308.593
(<r²>)^1/2	17.567

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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: M06-2X/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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