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(2df,p)

	hartrees
Energy at 0K	-5221.453184
Energy at 298.15K
HF Energy	-5221.453184
Nuclear repulsion energy	419.280584

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(2df,p)

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	3032	3001	0.00	133.35	0.04	0.07
2	A_g	1430	1415	0.00	12.20	0.73	0.84
3	A_g	1231	1218	0.00	24.30	0.36	0.53
4	A_g	1048	1037	0.00	7.39	0.73	0.84
5	A_g	662	655	0.00	86.53	0.25	0.40
6	A_g	190	188	0.00	3.34	0.24	0.39
7	A_u	3115	3083	0.59	0.00	0.00	0.00
8	A_u	1062	1051	2.91	0.00	0.00	0.00
9	A_u	736	728	3.71	0.00	0.00	0.00
10	A_u	102	101	3.80	0.00	0.00	0.00
11	B_g	3091	3059	0.00	79.43	0.75	0.86
12	B_g	1241	1228	0.00	4.83	0.75	0.86
13	B_g	916	907	0.00	3.81	0.75	0.86
14	B_u	3041	3010	6.10	0.00	0.00	0.00
15	B_u	1429	1414	4.89	0.00	0.00	0.00
16	B_u	1160	1148	41.85	0.00	0.00	0.00
17	B_u	604	598	64.68	0.00	0.00	0.00
18	B_u	176	174	6.46	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12132.3 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 12007.3 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(2df,p)

A	B	C
0.93766	0.01994	0.01967

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

Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.574	0.000
C2	-0.494	-0.574	0.000
Br3	-0.494	2.249	0.000
Br4	0.494	-2.249	0.000
H5	1.128	0.567	0.896
H6	1.128	0.567	-0.896
H7	-1.128	-0.567	0.896
H8	-1.128	-0.567	-0.896

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5144	1.9440	2.8231	1.0979	1.0979	2.1758	2.1758
C2	1.5144		2.8231	1.9440	2.1758	2.1758	1.0979	1.0979
Br3	1.9440	2.8231		4.6049	2.5020	2.5020	3.0225	3.0225
Br4	2.8231	1.9440	4.6049		3.0225	3.0225	2.5020	2.5020
H5	1.0979	2.1758	2.5020	3.0225		1.7927	2.5242	3.0960
H6	1.0979	2.1758	2.5020	3.0225	1.7927		3.0960	2.5242
H7	2.1758	1.0979	3.0225	2.5020	2.5242	3.0960		1.7927
H8	2.1758	1.0979	3.0225	2.5020	3.0960	2.5242	1.7927

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	108.799	C1	C2	H7	111.807
C1	C2	H8	111.807	C2	C1	Br3	108.799
C2	C1	H5	111.807	C2	C1	H6	111.807
Br3	C1	H5	107.385	Br3	C1	H6	107.385
Br4	C2	H7	107.385	Br4	C2	H8	107.385
H5	C1	H6	109.458	H7	C2	H8	109.458

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.333
2	C	-0.333
3	Br	-0.021
4	Br	-0.021
5	H	0.177
6	H	0.177
7	H	0.177
8	H	0.177

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	-48.007	1.189	0.000
y	1.189	-54.478	0.000
z	0.000	0.000	-48.673

Traceless
	x	y	z
x	3.569	1.189	0.000
y	1.189	-6.138	0.000
z	0.000	0.000	2.569

Polar
3z²-r²	5.139
x²-y²	6.471
xy	1.189
xz	0.000
yz	0.000

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

	x	y	z
x	8.068	-1.650	0.000
y	-1.650	13.596	0.000
z	0.000	0.000	7.244

<r²> (average value of r²) Å²

<r²>	419.031
(<r²>)^1/2	20.470

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-5221.450699
Energy at 298.15K
HF Energy	-5221.450699
Nuclear repulsion energy	456.859953

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(2df,p)

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	3076	3044	0.15	88.63	0.75	0.86
2	A	3016	2985	13.80	209.98	0.02	0.03
3	A	1409	1395	0.43	4.85	0.66	0.79
4	A	1259	1246	16.29	4.00	0.45	0.62
5	A	1147	1135	1.84	11.62	0.75	0.86
6	A	1008	997	1.15	2.43	0.61	0.76
7	A	889	880	6.11	4.70	0.38	0.55
8	A	567	561	6.34	16.26	0.06	0.11
9	A	222	220	1.02	0.92	0.22	0.36
10	A	80	79	0.17	0.68	0.64	0.78
11	B	3091	3059	1.55	29.48	0.75	0.86
12	B	3008	2977	2.07	50.69	0.75	0.86
13	B	1404	1390	10.29	14.67	0.75	0.86
14	B	1225	1212	48.18	0.60	0.75	0.86
15	B	1084	1073	1.34	3.44	0.75	0.86
16	B	821	813	16.51	0.59	0.75	0.86
17	B	597	590	10.56	5.76	0.75	0.86
18	B	351	347	5.71	1.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12126.2 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 12001.3 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(2df,p)

A	B	C
0.24709	0.03218	0.02932

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

Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	0.694	1.201
C2	-0.303	-0.694	1.201
Br3	-0.303	1.758	-0.299
Br4	0.303	-1.758	-0.299
H5	-0.001	1.231	2.113
H6	1.399	0.657	1.148
H7	0.001	-1.231	2.113
H8	-1.399	-0.657	1.148

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5150	1.9359	2.8746	1.1010	1.0983	2.1522	2.1738
C2	1.5150		2.8746	1.9359	2.1522	2.1738	1.1010	1.0983
Br3	1.9359	2.8746		3.5676	2.4871	2.4904	3.8530	3.0211
Br4	2.8746	1.9359	3.5676		3.8530	3.0211	2.4871	2.4904
H5	1.1010	2.1522	2.4871	3.8530		1.7947	2.4630	2.5403
H6	1.0983	2.1738	2.4904	3.0211	1.7947		2.5403	3.0915
H7	2.1522	1.1010	3.8530	2.4871	2.4630	2.5403		1.7947
H8	2.1738	1.0983	3.0211	2.4904	2.5403	3.0915	1.7947

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	112.244	C1	C2	H7	109.695
C1	C2	H8	111.580	C2	C1	Br3	112.244
C2	C1	H5	109.695	C2	C1	H6	111.580
Br3	C1	H5	106.710	Br3	C1	H6	107.072
Br4	C2	H7	106.710	Br4	C2	H8	107.072
H5	C1	H6	109.374	H7	C2	H8	109.374

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.338
2	C	-0.338
3	Br	-0.005
4	Br	-0.005
5	H	0.167
6	H	0.176
7	H	0.167
8	H	0.176

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	2.461	2.461
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.435	0.858	0.000
y	0.858	-52.722	0.000
z	0.000	0.000	-44.349

Traceless
	x	y	z
x	0.100	0.858	0.000
y	0.858	-6.330	0.000
z	0.000	0.000	6.229

Polar
3z²-r²	12.459
x²-y²	4.287
xy	0.858
xz	0.000
yz	0.000

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

	x	y	z
x	7.471	-0.650	0.000
y	-0.650	10.702	0.000
z	0.000	0.000	9.169

<r²> (average value of r²) Å²

<r²>	302.852
(<r²>)^1/2	17.403

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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