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 mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-5227.420999
Energy at 298.15K	-5227.431174
HF Energy	-5227.420999
Nuclear repulsion energy	418.724917

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3128	3000	0.00
2	A_g	1489	1428	0.00
3	A_g	1287	1235	0.00
4	A_g	1085	1040	0.00
5	A_g	681	653	0.00
6	A_g	191	183	0.00
7	A_u	3211	3080	0.08
8	A_u	1109	1064	3.03
9	A_u	760	729	4.54
10	A_u	105	100	4.46
11	B_g	3188	3058	0.00
12	B_g	1291	1239	0.00
13	B_g	950	911	0.00
14	B_u	3136	3008	5.31
15	B_u	1485	1424	8.61
16	B_u	1213	1163	49.18
17	B_u	610	585	69.09
18	B_u	178	171	6.96

Unscaled Zero Point Vibrational Energy (zpe) 12547.9 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 12035.9 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 mPW1PW91/cc-pVTZ

A	B	C
0.95683	0.01982	0.01956

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.568	0.000
C2	-0.490	-0.568	0.000
Br3	-0.490	2.257	0.000
Br4	0.490	-2.257	0.000
H5	1.112	0.575	0.889
H6	1.112	0.575	-0.889
H7	-1.112	-0.575	0.889
H8	-1.112	-0.575	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5006	1.9525	2.8249	1.0846	1.0846	2.1593	2.1593
C2	1.5006		2.8249	1.9525	2.1593	2.1593	1.0846	1.0846
Br3	1.9525	2.8249		4.6188	2.4869	2.4869	3.0324	3.0324
Br4	2.8249	1.9525	4.6188		3.0324	3.0324	2.4869	2.4869
H5	1.0846	2.1593	2.4869	3.0324		1.7772	2.5035	3.0702
H6	1.0846	2.1593	2.4869	3.0324	1.7772		3.0702	2.5035
H7	2.1593	1.0846	3.0324	2.4869	2.5035	3.0702		1.7772
H8	2.1593	1.0846	3.0324	2.4869	3.0702	2.5035	1.7772

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	109.085	C1	C2	H7	112.290
C1	C2	H8	112.290	C2	C1	Br3	109.085
C2	C1	H5	112.290	C2	C1	H6	112.290
Br3	C1	H5	106.399	Br3	C1	H6	106.399
Br4	C2	H7	106.399	Br4	C2	H8	106.399
H5	C1	H6	110.030	H7	C2	H8	110.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	-0.144
3	Br	-0.125
4	Br	-0.125
5	H	0.135
6	H	0.135
7	H	0.135
8	H	0.135

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	-48.709	1.381	0.000
y	1.381	-55.704	0.000
z	0.000	0.000	-49.292

Traceless
	x	y	z
x	3.789	1.381	0.000
y	1.381	-6.704	0.000
z	0.000	0.000	2.914

Polar
3z²-r²	5.829
x²-y²	6.995
xy	1.381
xz	0.000
yz	0.000

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

	x	y	z
x	7.722	-1.904	0.000
y	-1.904	13.617	0.000
z	0.000	0.000	6.587

<r²> (average value of r²) Å²

<r²>	421.516
(<r²>)^1/2	20.531

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-5227.417479
Energy at 298.15K
HF Energy	-5227.417479
Nuclear repulsion energy	452.472425

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 mPW1PW91/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	3168	3039	0.00	88.86	0.75	0.86
2	A	3109	2982	13.54	245.12	0.02	0.03
3	A	1466	1407	0.96	3.18	0.74	0.85
4	A	1313	1259	18.56	3.16	0.38	0.55
5	A	1199	1150	1.40	8.42	0.75	0.85
6	A	1049	1006	1.02	1.79	0.59	0.74
7	A	913	876	7.99	5.60	0.36	0.53
8	A	574	551	7.11	18.35	0.06	0.11
9	A	228	218	1.23	1.46	0.42	0.59
10	A	77	74	0.24	1.08	0.71	0.83
11	B	3182	3052	0.64	26.61	0.75	0.86
12	B	3101	2974	2.01	45.83	0.75	0.86
13	B	1462	1403	13.14	10.43	0.75	0.86
14	B	1281	1229	61.55	3.09	0.75	0.86
15	B	1129	1083	1.78	3.04	0.75	0.86
16	B	852	817	19.54	1.27	0.75	0.86
17	B	607	582	14.61	8.64	0.75	0.86
18	B	358	343	5.94	2.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12533.3 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 12021.9 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 mPW1PW91/cc-pVTZ

A	B	C
0.25706	0.03077	0.02828

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.685	1.173
C2	-0.309	-0.685	1.173
Br3	-0.309	1.800	-0.292
Br4	0.309	-1.800	-0.292
H5	0.027	1.211	2.083
H6	1.390	0.645	1.096
H7	-0.027	-1.211	2.083
H8	-1.390	-0.645	1.096

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5018	1.9424	2.8848	1.0881	1.0853	2.1295	2.1586
C2	1.5018		2.8848	1.9424	2.1295	2.1586	1.0881	1.0853
Br3	1.9424	2.8848		3.6532	2.4699	2.4794	3.8458	3.0125
Br4	2.8848	1.9424	3.6532		3.8458	3.0125	2.4699	2.4794
H5	1.0881	2.1295	2.4699	3.8458		1.7756	2.4233	2.5357
H6	1.0853	2.1586	2.4794	3.0125	1.7756		2.5357	3.0651
H7	2.1295	1.0881	3.8458	2.4699	2.4233	2.5357		1.7756
H8	2.1586	1.0853	3.0125	2.4794	2.5357	3.0651	1.7756

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	113.152	C1	C2	H7	109.586
C1	C2	H8	112.099	C2	C1	Br3	113.152
C2	C1	H5	109.586	C2	C1	H6	112.099
Br3	C1	H5	105.696	Br3	C1	H6	106.485
Br4	C2	H7	105.696	Br4	C2	H8	106.485
H5	C1	H6	109.567	H7	C2	H8	109.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	-0.150
3	Br	-0.105
4	Br	-0.105
5	H	0.124
6	H	0.131
7	H	0.124
8	H	0.131

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	2.635	2.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.072	0.931	0.000
y	0.931	-53.671	0.000
z	0.000	0.000	-44.972

Traceless
	x	y	z
x	0.249	0.931	0.000
y	0.931	-6.649	0.000
z	0.000	0.000	6.400

Polar
3z²-r²	12.800
x²-y²	4.599
xy	0.931
xz	0.000
yz	0.000

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

	x	y	z
x	7.012	-0.749	0.000
y	-0.749	10.453	0.000
z	0.000	0.000	9.001

<r²> (average value of r²) Å²

<r²>	312.280
(<r²>)^1/2	17.671

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

using model chemistry: mPW1PW91/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: mPW1PW91/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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