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/aug-cc-pVDZ

	hartrees
Energy at 0K	-5226.011864
Energy at 298.15K
HF Energy	-5226.011864
Nuclear repulsion energy	413.865577

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/aug-cc-pVDZ

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	3040	3022	0.00	175.96	0.02	0.04
2	A_g	1408	1400	0.00	5.10	0.75	0.86
3	A_g	1211	1203	0.00	49.13	0.31	0.47
4	A_g	1056	1049	0.00	10.09	0.72	0.84
5	A_g	635	631	0.00	130.77	0.26	0.41
6	A_g	184	183	0.00	4.72	0.22	0.36
7	A_u	3132	3113	0.03	0.00	0.00	0.00
8	A_u	1047	1040	2.51	0.00	0.71	0.83
9	A_u	729	725	3.53	0.00	0.26	0.00
10	A_u	100	99	4.03	0.00	0.00	0.00
11	B_g	3109	3090	0.00	77.36	0.75	0.86
12	B_g	1226	1219	0.00	1.54	0.75	0.86
13	B_g	903	897	0.00	0.88	0.75	0.86
14	B_u	3049	3030	4.09	0.00	0.03	0.06
15	B_u	1399	1391	6.81	0.00	0.00	0.00
16	B_u	1138	1131	43.24	0.00	0.00	0.00
17	B_u	573	569	79.30	0.00	0.26	0.41
18	B_u	173	172	7.28	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12055.2 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 11981.7 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/aug-cc-pVDZ

A	B	C
0.92997	0.01940	0.01915

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.498	0.568	0.000
C2	-0.498	-0.568	0.000
Br3	-0.498	2.281	0.000
Br4	0.498	-2.281	0.000
H5	1.126	0.576	0.905
H6	1.126	0.576	-0.905
H7	-1.126	-0.576	0.905
H8	-1.126	-0.576	-0.905

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5119	1.9814	2.8493	1.1012	1.1012	2.1832	2.1832
C2	1.5119		2.8493	1.9814	2.1832	2.1832	1.1012	1.1012
Br3	1.9814	2.8493		4.6694	2.5224	2.5224	3.0619	3.0619
Br4	2.8493	1.9814	4.6694		3.0619	3.0619	2.5224	2.5224
H5	1.1012	2.1832	2.5224	3.0619		1.8097	2.5292	3.1100
H6	1.1012	2.1832	2.5224	3.0619	1.8097		3.1100	2.5292
H7	2.1832	1.1012	3.0619	2.5224	2.5292	3.1100		1.8097
H8	2.1832	1.1012	3.0619	2.5224	3.1100	2.5292	1.8097

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	108.561	C1	C2	H7	112.388
C1	C2	H8	112.388	C2	C1	Br3	108.561
C2	C1	H5	112.388	C2	C1	H6	112.388
Br3	C1	H5	106.295	Br3	C1	H6	106.295
Br4	C2	H7	106.295	Br4	C2	H8	106.295
H5	C1	H6	110.520	H7	C2	H8	110.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.183
2	C	0.183
3	Br	0.173
4	Br	0.173
5	H	-0.178
6	H	-0.178
7	H	-0.178
8	H	-0.178

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	-49.379	1.318	0.000
y	1.318	-56.078	0.000
z	0.000	0.000	-50.011

Traceless
	x	y	z
x	3.665	1.318	0.000
y	1.318	-6.383	0.000
z	0.000	0.000	2.718

Polar
3z²-r²	5.436
x²-y²	6.699
xy	1.318
xz	0.000
yz	0.000

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

	x	y	z
x	9.421	-1.763	0.000
y	-1.763	15.748	0.000
z	0.000	0.000	8.476

<r²> (average value of r²) Å²

<r²>	430.449
(<r²>)^1/2	20.747

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-5226.008240
Energy at 298.15K
HF Energy	-5226.008240
Nuclear repulsion energy	447.648212

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/aug-cc-pVDZ

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	3087	3068	0.00	91.22	0.75	0.86
2	A	3018	2999	13.08	299.03	0.02	0.03
3	A	1381	1372	1.42	2.54	0.75	0.86
4	A	1242	1235	16.93	5.87	0.19	0.32
5	A	1140	1133	1.49	6.69	0.75	0.86
6	A	1014	1007	1.57	1.85	0.37	0.54
7	A	869	864	6.68	5.24	0.20	0.33
8	A	541	538	7.09	21.46	0.04	0.09
9	A	222	220	1.24	1.61	0.20	0.33
10	A	74	73	0.19	0.78	0.62	0.77
11	B	3100	3081	0.50	32.42	0.75	0.86
12	B	3011	2993	1.93	47.57	0.75	0.86
13	B	1372	1364	13.13	9.86	0.75	0.86
14	B	1204	1197	60.14	3.64	0.75	0.86
15	B	1068	1062	1.45	1.20	0.75	0.86
16	B	808	803	20.23	0.99	0.75	0.86
17	B	571	567	16.27	6.69	0.75	0.86
18	B	347	344	6.74	1.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12033.7 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 11960.3 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/aug-cc-pVDZ

A	B	C
0.24954	0.03023	0.02775

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.689	1.192
C2	-0.311	-0.689	1.192
Br3	-0.311	1.816	-0.297
Br4	0.311	-1.816	-0.297
H5	0.018	1.224	2.113
H6	1.410	0.650	1.115
H7	-0.018	-1.224	2.113
H8	-1.410	-0.650	1.115

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5124	1.9681	2.9143	1.1050	1.1020	2.1487	2.1822
C2	1.5124		2.9143	1.9681	2.1487	2.1822	1.1050	1.1020
Br3	1.9681	2.9143		3.6856	2.5033	2.5130	3.8906	3.0472
Br4	2.9143	1.9681	3.6856		3.8906	3.0472	2.5033	2.5130
H5	1.1050	2.1487	2.5033	3.8906		1.8064	2.4481	2.5586
H6	1.1020	2.1822	2.5130	3.0472	1.8064		2.5586	3.1053
H7	2.1487	1.1050	3.8906	2.5033	2.4481	2.5586		1.8064
H8	2.1822	1.1020	3.0472	2.5130	2.5586	3.1053	1.8064

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	113.069	C1	C2	H7	109.373
C1	C2	H8	112.219	C2	C1	Br3	113.069
C2	C1	H5	109.373	C2	C1	H6	112.219
Br3	C1	H5	105.629	Br3	C1	H6	106.440
Br4	C2	H7	105.629	Br4	C2	H8	106.440
H5	C1	H6	109.864	H7	C2	H8	109.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.113
2	C	0.113
3	Br	0.204
4	Br	0.204
5	H	-0.152
6	H	-0.165
7	H	-0.152
8	H	-0.165

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	2.583	2.583
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.775	0.945	0.000
y	0.945	-54.399	0.000
z	0.000	0.000	-45.456

Traceless
	x	y	z
x	0.152	0.945	0.000
y	0.945	-6.783	0.000
z	0.000	0.000	6.631

Polar
3z²-r²	13.262
x²-y²	4.624
xy	0.945
xz	0.000
yz	0.000

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

	x	y	z
x	8.793	-0.695	0.000
y	-0.695	12.476	0.000
z	0.000	0.000	10.463

<r²> (average value of r²) Å²

<r²>	318.174
(<r²>)^1/2	17.837

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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