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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-5221.112525
Energy at 298.15K
HF Energy	-5221.112525
Nuclear repulsion energy	414.457792

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 PBEPBEultrafine/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_g	3059	3008	0.00	144.80	0.06	0.11
2	A_g	1466	1441	0.00	15.39	0.72	0.84
3	A_g	1247	1226	0.00	33.71	0.46	0.63
4	A_g	1058	1041	0.00	13.70	0.66	0.80
5	A_g	642	631	0.00	104.86	0.28	0.44
6	A_g	185	182	0.00	4.25	0.31	0.47
7	A_u	3145	3093	1.03	0.00	0.00	0.00
8	A_u	1066	1049	3.29	0.00	0.00	0.00
9	A_u	741	729	5.15	0.00	0.00	0.00
10	A_u	102	100	4.06	0.00	0.00	0.00
11	B_g	3122	3071	0.00	91.85	0.75	0.86
12	B_g	1259	1238	0.00	6.79	0.75	0.86
13	B_g	910	895	0.00	7.80	0.75	0.86
14	B_u	3067	3016	5.88	0.00	0.00	0.00
15	B_u	1459	1435	6.16	0.00	0.00	0.00
16	B_u	1173	1154	51.87	0.00	0.00	0.00
17	B_u	579	570	77.50	0.00	0.00	0.00
18	B_u	173	170	7.78	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12225.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12023.7 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 PBEPBEultrafine/6-31G*

A	B	C
0.93030	0.01946	0.01920

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.499	0.568	0.000
C2	-0.499	-0.568	0.000
Br3	-0.499	2.277	0.000
Br4	0.499	-2.277	0.000
H5	1.127	0.573	0.901
H6	1.127	0.573	-0.901
H7	-1.127	-0.573	0.901
H8	-1.127	-0.573	-0.901

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5124	1.9787	2.8454	1.0979	1.0979	2.1807	2.1807
C2	1.5124		2.8454	1.9787	2.1807	2.1807	1.0979	1.0979
Br3	1.9787	2.8454		4.6621	2.5213	2.5213	3.0541	3.0541
Br4	2.8454	1.9787	4.6621		3.0541	3.0541	2.5213	2.5213
H5	1.0979	2.1807	2.5213	3.0541		1.8014	2.5277	3.1039
H6	1.0979	2.1807	2.5213	3.0541	1.8014		3.1039	2.5277
H7	2.1807	1.0979	3.0541	2.5213	2.5277	3.1039		1.8014
H8	2.1807	1.0979	3.0541	2.5213	3.1039	2.5277	1.8014

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	108.446	C1	C2	H7	112.353
C1	C2	H8	112.353	C2	C1	Br3	108.446
C2	C1	H5	112.353	C2	C1	H6	112.353
Br3	C1	H5	106.539	Br3	C1	H6	106.539
Br4	C2	H7	106.539	Br4	C2	H8	106.539
H5	C1	H6	110.253	H7	C2	H8	110.253

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.330
2	C	-0.330
3	Br	-0.113
4	Br	-0.113
5	H	0.221
6	H	0.221
7	H	0.221
8	H	0.221

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	-48.112	1.141	0.000
y	1.141	-54.671	0.000
z	0.000	0.000	-48.884

Traceless
	x	y	z
x	3.666	1.141	0.000
y	1.141	-6.173	0.000
z	0.000	0.000	2.507

Polar
3z²-r²	5.015
x²-y²	6.559
xy	1.141
xz	0.000
yz	0.000

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

	x	y	z
x	6.908	-1.877	0.000
y	-1.877	12.821	0.000
z	0.000	0.000	5.997

<r²> (average value of r²) Å²

<r²>	428.438
(<r²>)^1/2	20.699

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-5221.109853
Energy at 298.15K
HF Energy	-5221.109853
Nuclear repulsion energy	453.115169

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 PBEPBEultrafine/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	3102	3051	0.04	100.63	0.75	0.86
2	A	3037	2987	14.29	225.78	0.02	0.03
3	A	1444	1420	0.42	6.26	0.63	0.77
4	A	1279	1258	23.51	5.50	0.64	0.78
5	A	1161	1141	2.74	19.69	0.75	0.86
6	A	1012	995	0.90	4.16	0.59	0.74
7	A	888	873	7.33	7.76	0.48	0.65
8	A	546	537	8.88	16.48	0.08	0.15
9	A	222	218	1.10	1.05	0.28	0.44
10	A	84	83	0.14	0.80	0.72	0.83
11	B	3116	3065	1.91	31.79	0.75	0.86
12	B	3030	2980	1.94	65.64	0.75	0.86
13	B	1434	1411	10.63	18.57	0.75	0.86
14	B	1242	1221	58.99	0.57	0.75	0.86
15	B	1093	1075	2.15	6.16	0.75	0.86
16	B	819	806	19.66	0.73	0.75	0.86
17	B	576	567	12.66	8.01	0.75	0.86
18	B	348	342	7.45	2.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12216.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12014.8 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 PBEPBEultrafine/6-31G*

A	B	C
0.23950	0.03184	0.02894

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.304	0.693	1.226
C2	-0.304	-0.693	1.226
Br3	-0.304	1.768	-0.304
Br4	0.304	-1.768	-0.304
H5	-0.009	1.244	2.127
H6	1.400	0.663	1.167
H7	0.009	-1.244	2.127
H8	-1.400	-0.663	1.167

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5129	1.9662	2.8975	1.1015	1.0984	2.1562	2.1782
C2	1.5129		2.8975	1.9662	2.1562	2.1782	1.1015	1.0984
Br3	1.9662	2.8975		3.5870	2.5047	2.5073	3.8830	3.0452
Br4	2.8975	1.9662	3.5870		3.8830	3.0452	2.5047	2.5073
H5	1.1015	2.1562	2.5047	3.8830		1.8015	2.4875	2.5483
H6	1.0984	2.1782	2.5073	3.0452	1.8015		2.5483	3.0983
H7	2.1562	1.1015	3.8830	2.5047	2.4875	2.5483		1.8015
H8	2.1782	1.0984	3.0452	2.5073	2.5483	3.0983	1.8015

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	112.125	C1	C2	H7	110.127
C1	C2	H8	112.076	C2	C1	Br3	112.125
C2	C1	H5	110.127	C2	C1	H6	112.076
Br3	C1	H5	106.002	Br3	C1	H6	106.328
Br4	C2	H7	106.002	Br4	C2	H8	106.328
H5	C1	H6	109.946	H7	C2	H8	109.946

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.333
2	C	-0.333
3	Br	-0.098
4	Br	-0.098
5	H	0.210
6	H	0.221
7	H	0.210
8	H	0.221

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	2.600	2.600
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.603	0.815	0.000
y	0.815	-52.764	0.000
z	0.000	0.000	-44.085

Traceless
	x	y	z
x	-0.179	0.815	0.000
y	0.815	-6.420	0.000
z	0.000	0.000	6.599

Polar
3z²-r²	13.198
x²-y²	4.161
xy	0.815
xz	0.000
yz	0.000

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

	x	y	z
x	6.283	-0.721	0.000
y	-0.721	9.432	0.000
z	0.000	0.000	8.317

<r²> (average value of r²) Å²

<r²>	306.501
(<r²>)^1/2	17.507

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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