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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-5227.153470
Energy at 298.15K
HF Energy	-5227.153470
Nuclear repulsion energy	418.191914

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 wB97X-D/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	3124	2986	0.00	159.71	0.04	0.08
2	A_g	1497	1431	0.00	9.66	0.74	0.85
3	A_g	1308	1251	0.00	33.03	0.44	0.61
4	A_g	1074	1027	0.00	10.02	0.72	0.84
5	A_g	702	671	0.00	77.88	0.26	0.42
6	A_g	195	186	0.00	3.99	0.28	0.44
7	A_u	3206	3065	0.28	0.00	0.00	0.00
8	A_u	1122	1073	2.98	0.00	0.00	0.00
9	A_u	765	732	4.32	0.00	0.00	0.00
10	A_u	103	98	4.46	0.00	0.00	0.00
11	B_g	3184	3044	0.00	79.15	0.75	0.86
12	B_g	1300	1242	0.00	2.51	0.75	0.86
13	B_g	958	916	0.00	3.13	0.75	0.86
14	B_u	3131	2993	6.61	0.00	0.00	0.00
15	B_u	1492	1427	8.97	0.00	0.00	0.00
16	B_u	1229	1175	51.67	0.00	0.00	0.00
17	B_u	628	600	62.24	0.00	0.00	0.00
18	B_u	185	177	6.02	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12600.5 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 12046.1 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 wB97X-D/cc-pVTZ

A	B	C
0.95770	0.01975	0.01949

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.489	0.573	0.000
C2	-0.489	-0.573	0.000
Br3	-0.489	2.261	0.000
Br4	0.489	-2.261	0.000
H5	1.112	0.577	0.888
H6	1.112	0.577	-0.888
H7	-1.112	-0.577	0.888
H8	-1.112	-0.577	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5069	1.9509	2.8344	1.0847	1.0847	2.1620	2.1620
C2	1.5069		2.8344	1.9509	2.1620	2.1620	1.0847	1.0847
Br3	1.9509	2.8344		4.6270	2.4874	2.4874	3.0385	3.0385
Br4	2.8344	1.9509	4.6270		3.0385	3.0385	2.4874	2.4874
H5	1.0847	2.1620	2.4874	3.0385		1.7761	2.5053	3.0710
H6	1.0847	2.1620	2.4874	3.0385	1.7761		3.0710	2.5053
H7	2.1620	1.0847	3.0385	2.4874	2.5053	3.0710		1.7761
H8	2.1620	1.0847	3.0385	2.4874	3.0710	2.5053	1.7761

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	109.446	C1	C2	H7	112.048
C1	C2	H8	112.048	C2	C1	Br3	109.446
C2	C1	H5	112.048	C2	C1	H6	112.048
Br3	C1	H5	106.541	Br3	C1	H6	106.541
Br4	C2	H7	106.541	Br4	C2	H8	106.541
H5	C1	H6	109.917	H7	C2	H8	109.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	-0.147
3	Br	-0.124
4	Br	-0.124
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	-48.812	1.337	0.000
y	1.337	-55.781	0.000
z	0.000	0.000	-49.402

Traceless
	x	y	z
x	3.779	1.337	0.000
y	1.337	-6.673	0.000
z	0.000	0.000	2.894

Polar
3z²-r²	5.789
x²-y²	6.968
xy	1.337
xz	0.000
yz	0.000

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

	x	y	z
x	7.727	-1.910	0.000
y	-1.910	13.357	0.000
z	0.000	0.000	6.585

<r²> (average value of r²) Å²

<r²>	422.963
(<r²>)^1/2	20.566

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-5227.150460
Energy at 298.15K
HF Energy	-5227.150460
Nuclear repulsion energy	451.131257

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 wB97X-D/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	3170	3031	0.04	89.50	0.75	0.85
2	A	3111	2974	14.67	232.21	0.02	0.03
3	A	1477	1412	0.85	3.53	0.70	0.83
4	A	1325	1266	19.20	2.79	0.37	0.53
5	A	1211	1157	1.26	7.81	0.74	0.85
6	A	1047	1001	1.06	1.59	0.66	0.79
7	A	920	879	7.97	5.44	0.36	0.53
8	A	580	554	6.96	18.97	0.06	0.11
9	A	232	221	1.15	1.51	0.42	0.59
10	A	79	75	0.27	1.15	0.70	0.82
11	B	3182	3042	0.91	27.10	0.75	0.86
12	B	3104	2967	2.40	40.03	0.75	0.86
13	B	1474	1409	13.26	10.29	0.75	0.86
14	B	1295	1238	62.61	3.08	0.75	0.86
15	B	1140	1090	1.84	3.09	0.75	0.86
16	B	860	822	18.44	1.26	0.75	0.86
17	B	616	589	14.14	9.16	0.75	0.86
18	B	364	348	5.53	2.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12592.0 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 12038.0 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 wB97X-D/cc-pVTZ

A	B	C
0.25798	0.03046	0.02803

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.688	1.170
C2	-0.309	-0.688	1.170
Br3	-0.309	1.810	-0.291
Br4	0.309	-1.810	-0.291
H5	0.028	1.208	2.083
H6	1.391	0.646	1.095
H7	-0.028	-1.208	2.083
H8	-1.391	-0.646	1.095

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5075	1.9435	2.8938	1.0874	1.0853	2.1310	2.1614
C2	1.5075		2.8938	1.9435	2.1310	2.1614	1.0874	1.0853
Br3	1.9435	2.8938		3.6721	2.4723	2.4826	3.8504	3.0205
Br4	2.8938	1.9435	3.6721		3.8504	3.0205	2.4723	2.4826
H5	1.0874	2.1310	2.4723	3.8504		1.7742	2.4174	2.5355
H6	1.0853	2.1614	2.4826	3.0205	1.7742		2.5355	3.0666
H7	2.1310	1.0874	3.8504	2.4723	2.4174	2.5355		1.7742
H8	2.1614	1.0853	3.0205	2.4826	2.5355	3.0666	1.7742

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	113.373	C1	C2	H7	109.349
C1	C2	H8	111.919	C2	C1	Br3	113.373
C2	C1	H5	109.349	C2	C1	H6	111.919
Br3	C1	H5	105.829	Br3	C1	H6	106.644
Br4	C2	H7	105.829	Br4	C2	H8	106.644
H5	C1	H6	109.493	H7	C2	H8	109.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.155
3	Br	-0.107
4	Br	-0.107
5	H	0.129
6	H	0.133
7	H	0.129
8	H	0.133

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	2.634	2.634
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.183	0.918	0.000
y	0.918	-53.803	0.000
z	0.000	0.000	-45.063

Traceless
	x	y	z
x	0.250	0.918	0.000
y	0.918	-6.680	0.000
z	0.000	0.000	6.430

Polar
3z²-r²	12.861
x²-y²	4.620
xy	0.918
xz	0.000
yz	0.000

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

	x	y	z
x	7.016	-0.767	0.000
y	-0.767	10.376	0.000
z	0.000	0.000	8.995

<r²> (average value of r²) Å²

<r²>	314.695
(<r²>)^1/2	17.740

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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