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 B97D3/Def2TZVPP

	hartrees
Energy at 0K	-5229.561115
Energy at 298.15K
HF Energy	-5229.561115
Nuclear repulsion energy	413.775469

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 B97D3/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	3060	3018	0.00	168.42	0.03	0.06
2	A_g	1460	1440	0.00	7.27	0.75	0.86
3	A_g	1243	1226	0.00	44.38	0.42	0.59
4	A_g	1045	1030	0.00	15.11	0.68	0.81
5	A_g	618	609	0.00	132.15	0.29	0.45
6	A_g	181	178	0.00	5.81	0.29	0.44
7	A_u	3146	3103	1.04	0.00	0.00	0.00
8	A_u	1073	1059	2.88	0.00	0.00	0.00
9	A_u	748	738	3.63	0.00	0.00	0.00
10	A_u	101	99	4.28	0.00	0.00	0.00
11	B_g	3122	3079	0.00	79.84	0.75	0.86
12	B_g	1259	1242	0.00	2.17	0.75	0.86
13	B_g	921	909	0.00	2.33	0.75	0.86
14	B_u	3069	3027	6.66	0.00	0.00	0.00
15	B_u	1456	1436	5.95	0.00	0.00	0.00
16	B_u	1178	1162	51.81	0.00	0.00	0.00
17	B_u	548	541	85.47	0.00	0.00	0.00
18	B_u	175	172	7.56	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12200.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12033.4 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 B97D3/Def2TZVPP

A	B	C
0.93974	0.01936	0.01911

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.498	0.564	0.000
C2	-0.498	-0.564	0.000
Br3	-0.498	2.284	0.000
Br4	0.498	-2.284	0.000
H5	1.118	0.577	0.895
H6	1.118	0.577	-0.895
H7	-1.118	-0.577	0.895
H8	-1.118	-0.577	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5049	1.9870	2.8477	1.0885	1.0885	2.1713	2.1713
C2	1.5049		2.8477	1.9870	2.1713	2.1713	1.0885	1.0885
Br3	1.9870	2.8477		4.6744	2.5144	2.5144	3.0610	3.0610
Br4	2.8477	1.9870	4.6744		3.0610	3.0610	2.5144	2.5144
H5	1.0885	2.1713	2.5144	3.0610		1.7895	2.5163	3.0877
H6	1.0885	2.1713	2.5144	3.0610	1.7895		3.0877	2.5163
H7	2.1713	1.0885	3.0610	2.5144	2.5163	3.0877		1.7895
H8	2.1713	1.0885	3.0610	2.5144	3.0877	2.5163	1.7895

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	108.482	C1	C2	H7	112.706
C1	C2	H8	112.706	C2	C1	Br3	108.482
C2	C1	H5	112.706	C2	C1	H6	112.706
Br3	C1	H5	105.952	Br3	C1	H6	105.952
Br4	C2	H7	105.952	Br4	C2	H8	105.952
H5	C1	H6	110.563	H7	C2	H8	110.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	C	-0.091
3	Br	-0.139
4	Br	-0.139
5	H	0.115
6	H	0.115
7	H	0.115
8	H	0.115

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	-48.736	1.445	0.000
y	1.445	-55.913	0.000
z	0.000	0.000	-49.299

Traceless
	x	y	z
x	3.870	1.445	0.000
y	1.445	-6.895	0.000
z	0.000	0.000	3.025

Polar
3z²-r²	6.051
x²-y²	7.177
xy	1.445
xz	0.000
yz	0.000

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

	x	y	z
x	8.391	-1.991	0.000
y	-1.991	14.951	0.000
z	0.000	0.000	7.320

<r²> (average value of r²) Å²

<r²>	430.758
(<r²>)^1/2	20.755

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-5229.557468
Energy at 298.15K
HF Energy	-5229.557468
Nuclear repulsion energy	446.806399

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 B97D3/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	3098	3056	0.03	91.82	0.75	0.85
2	A	3036	2994	17.34	281.24	0.02	0.03
3	A	1435	1415	0.59	3.16	0.75	0.86
4	A	1275	1257	18.58	3.90	0.42	0.59
5	A	1158	1142	1.81	9.16	0.74	0.85
6	A	1010	996	1.48	2.17	0.54	0.70
7	A	882	870	7.86	5.92	0.30	0.47
8	A	524	517	8.51	18.45	0.07	0.12
9	A	225	222	1.38	1.85	0.31	0.48
10	A	77	76	0.22	1.10	0.68	0.81
11	B	3113	3070	2.18	26.84	0.75	0.86
12	B	3027	2986	2.18	55.88	0.75	0.86
13	B	1431	1412	10.28	11.09	0.75	0.86
14	B	1241	1224	68.80	3.69	0.75	0.86
15	B	1096	1081	1.64	2.53	0.75	0.86
16	B	827	815	19.78	1.02	0.75	0.86
17	B	556	548	18.37	9.41	0.75	0.86
18	B	346	342	7.75	2.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12178.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12011.7 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 B97D3/Def2TZVPP

A	B	C
0.25208	0.02993	0.02752

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.314	0.685	1.187
C2	-0.314	-0.685	1.187
Br3	-0.314	1.826	-0.295
Br4	0.314	-1.826	-0.295
H5	0.032	1.218	2.098
H6	1.399	0.646	1.099
H7	-0.032	-1.218	2.098
H8	-1.399	-0.646	1.099

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5072	1.9721	2.9157	1.0928	1.0893	2.1387	2.1709
C2	1.5072		2.9157	1.9721	2.1387	2.1709	1.0928	1.0893
Br3	1.9721	2.9157		3.7058	2.4928	2.5035	3.8825	3.0386
Br4	2.9157	1.9721	3.7058		3.8825	3.0386	2.4928	2.5035
H5	1.0928	2.1387	2.4928	3.8825		1.7868	2.4376	2.5538
H6	1.0893	2.1709	2.5035	3.0386	1.7868		2.5538	3.0816
H7	2.1387	1.0928	3.8825	2.4928	2.4376	2.5538		1.7868
H8	2.1709	1.0893	3.0386	2.5035	2.5538	3.0816	1.7868

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	113.183	C1	C2	H7	109.660
C1	C2	H8	112.456	C2	C1	Br3	113.183
C2	C1	H5	109.660	C2	C1	H6	112.456
Br3	C1	H5	105.208	Br3	C1	H6	106.097
Br4	C2	H7	105.208	Br4	C2	H8	106.097
H5	C1	H6	109.936	H7	C2	H8	109.936

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.086
2	C	-0.086
3	Br	-0.125
4	Br	-0.125
5	H	0.105
6	H	0.106
7	H	0.105
8	H	0.106

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	2.628	2.628
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.086	0.967	0.000
y	0.967	-53.880	0.000
z	0.000	0.000	-44.976

Traceless
	x	y	z
x	0.342	0.967	0.000
y	0.967	-6.849	0.000
z	0.000	0.000	6.506

Polar
3z²-r²	13.013
x²-y²	4.794
xy	0.967
xz	0.000
yz	0.000

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

	x	y	z
x	7.710	-0.766	0.000
y	-0.766	11.395	0.000
z	0.000	0.000	9.665

<r²> (average value of r²) Å²

<r²>	319.859
(<r²>)^1/2	17.885

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

using model chemistry: B97D3/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: B97D3/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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