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/cc-pVTZ

	hartrees
Energy at 0K	-5229.649161
Energy at 298.15K
HF Energy	-5229.649161
Nuclear repulsion energy	413.525045

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/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	3061	3018	0.00	168.79	0.03	0.07
2	A_g	1461	1440	0.00	8.59	0.74	0.85
3	A_g	1243	1225	0.00	41.30	0.44	0.61
4	A_g	1044	1029	0.00	16.15	0.67	0.80
5	A_g	617	608	0.00	133.08	0.28	0.44
6	A_g	180	178	0.00	5.63	0.29	0.45
7	A_u	3146	3102	1.39	0.00	0.00	0.00
8	A_u	1073	1058	2.86	0.00	0.00	0.00
9	A_u	749	739	4.08	0.00	0.00	0.00
10	A_u	100	99	4.39	0.00	0.00	0.00
11	B_g	3121	3078	0.00	82.81	0.75	0.86
12	B_g	1260	1242	0.00	1.76	0.75	0.86
13	B_g	921	908	0.00	3.36	0.75	0.86
14	B_u	3070	3027	7.21	0.00	0.00	0.00
15	B_u	1456	1436	5.76	0.00	0.00	0.00
16	B_u	1179	1162	52.45	0.00	0.00	0.00
17	B_u	547	540	86.38	0.00	0.00	0.00
18	B_u	174	172	7.63	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12200.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 12030.1 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/cc-pVTZ

A	B	C
0.93958	0.01934	0.01908

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

Geometric Data calculated at B97D3/cc-pVTZ

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	2.285	0.000
Br4	0.498	-2.285	0.000
H5	1.118	0.578	0.895
H6	1.118	0.578	-0.895
H7	-1.118	-0.578	0.895
H8	-1.118	-0.578	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5050	1.9887	2.8491	1.0883	1.0883	2.1715	2.1715
C2	1.5050		2.8491	1.9887	2.1715	2.1715	1.0883	1.0883
Br3	1.9887	2.8491		4.6776	2.5151	2.5151	3.0629	3.0629
Br4	2.8491	1.9887	4.6776		3.0629	3.0629	2.5151	2.5151
H5	1.0883	2.1715	2.5151	3.0629		1.7892	2.5166	3.0878
H6	1.0883	2.1715	2.5151	3.0629	1.7892		3.0878	2.5166
H7	2.1715	1.0883	3.0629	2.5151	2.5166	3.0878		1.7892
H8	2.1715	1.0883	3.0629	2.5151	3.0878	2.5166	1.7892

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	108.478	C1	C2	H7	112.737
C1	C2	H8	112.737	C2	C1	Br3	108.478
C2	C1	H5	112.737	C2	C1	H6	112.737
Br3	C1	H5	105.909	Br3	C1	H6	105.909
Br4	C2	H7	105.909	Br4	C2	H8	105.909
H5	C1	H6	110.579	H7	C2	H8	110.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.139
2	C	-0.139
3	Br	-0.125
4	Br	-0.125
5	H	0.132
6	H	0.132
7	H	0.132
8	H	0.132

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	-48.758	1.453	0.000
y	1.453	-55.928	0.000
z	0.000	0.000	-49.334

Traceless
	x	y	z
x	3.873	1.453	0.000
y	1.453	-6.882	0.000
z	0.000	0.000	3.009

Polar
3z²-r²	6.018
x²-y²	7.170
xy	1.453
xz	0.000
yz	0.000

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

	x	y	z
x	7.922	-2.063	0.000
y	-2.063	14.729	0.000
z	0.000	0.000	6.725

<r²> (average value of r²) Å²

<r²>	431.293
(<r²>)^1/2	20.768

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-5229.645467
Energy at 298.15K
HF Energy	-5229.645467
Nuclear repulsion energy	446.464831

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/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	3098	3055	0.03	94.62	0.75	0.85
2	A	3036	2994	17.94	278.33	0.02	0.03
3	A	1435	1415	0.56	3.07	0.75	0.86
4	A	1275	1257	19.21	4.02	0.40	0.57
5	A	1157	1141	1.99	10.51	0.75	0.86
6	A	1009	995	1.57	2.30	0.51	0.67
7	A	882	869	8.32	7.22	0.39	0.56
8	A	522	515	8.66	19.12	0.06	0.11
9	A	224	221	1.40	1.96	0.36	0.53
10	A	77	76	0.23	1.25	0.70	0.82
11	B	3113	3070	2.52	27.60	0.75	0.86
12	B	3028	2986	2.21	59.36	0.75	0.86
13	B	1431	1411	10.10	11.46	0.75	0.86
14	B	1242	1224	70.62	3.72	0.75	0.86
15	B	1096	1081	1.67	3.39	0.75	0.86
16	B	827	815	20.23	1.03	0.75	0.86
17	B	555	547	19.16	8.96	0.75	0.86
18	B	346	341	7.84	2.71	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12176.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 12006.2 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/cc-pVTZ

A	B	C
0.25192	0.02987	0.02747

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

Geometric Data calculated at B97D3/cc-pVTZ

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	1.828	-0.295
Br4	0.314	-1.828	-0.295
H5	0.032	1.219	2.098
H6	1.399	0.647	1.099
H7	-0.032	-1.219	2.098
H8	-1.399	-0.647	1.099

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5073	1.9738	2.9177	1.0925	1.0891	2.1387	2.1711
C2	1.5073		2.9177	1.9738	2.1387	2.1711	1.0925	1.0891
Br3	1.9738	2.9177		3.7096	2.4935	2.5040	3.8842	3.0404
Br4	2.9177	1.9738	3.7096		3.8842	3.0404	2.4935	2.5040
H5	1.0925	2.1387	2.4935	3.8842		1.7866	2.4379	2.5544
H6	1.0891	2.1711	2.5040	3.0404	1.7866		2.5544	3.0817
H7	2.1387	1.0925	3.8842	2.4935	2.4379	2.5544		1.7866
H8	2.1711	1.0891	3.0404	2.5040	2.5544	3.0817	1.7866

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	113.211	C1	C2	H7	109.668
C1	C2	H8	112.489	C2	C1	Br3	113.211
C2	C1	H5	109.668	C2	C1	H6	112.489
Br3	C1	H5	105.164	Br3	C1	H6	106.041
Br4	C2	H7	105.164	Br4	C2	H8	106.041
H5	C1	H6	109.961	H7	C2	H8	109.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	-0.147
3	Br	-0.105
4	Br	-0.105
5	H	0.123
6	H	0.129
7	H	0.123
8	H	0.129

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	2.650	2.650
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.107	0.961	0.000
y	0.961	-53.847	0.000
z	0.000	0.000	-44.993

Traceless
	x	y	z
x	0.313	0.961	0.000
y	0.961	-6.797	0.000
z	0.000	0.000	6.484

Polar
3z²-r²	12.968
x²-y²	4.740
xy	0.961
xz	0.000
yz	0.000

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

	x	y	z
x	7.177	-0.791	0.000
y	-0.791	10.972	0.000
z	0.000	0.000	9.279

<r²> (average value of r²) Å²

<r²>	320.373
(<r²>)^1/2	17.899

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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