CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C2H

¹A_g

¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-5225.962233
Energy at 298.15K
HF Energy	-5225.761103
Nuclear repulsion energy	415.071328

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 B2PLYP=FULLultrafine/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	3132	3014	0.00	159.18	0.03	0.05
2	A_g	1474	1418	0.00	5.86	0.72	0.84
3	A_g	1279	1231	0.00	48.48	0.30	0.47
4	A_g	1082	1041	0.00	9.44	0.74	0.85
5	A_g	667	642	0.00	102.69	0.25	0.40
6	A_g	191	183	0.00	5.40	0.23	0.37
7	A_u	3222	3101	0.02	0.00	0.35	0.52
8	A_u	1100	1059	2.54	0.00	0.00	0.00
9	A_u	755	727	2.99	0.00	0.00	0.00
10	A_u	102	99	4.46	0.00	0.00	0.00
11	B_g	3201	3081	0.00	71.30	0.75	0.86
12	B_g	1282	1234	0.00	1.81	0.75	0.86
13	B_g	947	911	0.00	0.99	0.75	0.86
14	B_u	3139	3021	5.50	0.00	0.03	0.05
15	B_u	1465	1410	6.87	0.00	0.00	0.00
16	B_u	1200	1155	54.54	0.00	0.00	0.00
17	B_u	595	573	73.37	0.00	0.25	0.41
18	B_u	181	174	6.47	0.00	0.21	0.35

Unscaled Zero Point Vibrational Energy (zpe) 12507.5 cm^-1
Scaled (by 0.9623) 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 B2PLYP=FULLultrafine/aug-cc-pVDZ

A	B	C
0.93925	0.01949	0.01924

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.496	0.570	0.000
C2	-0.496	-0.570	0.000
Br3	-0.496	2.276	0.000
Br4	0.496	-2.276	0.000
H5	1.118	0.576	0.898
H6	1.118	0.576	-0.898
H7	-1.118	-0.576	0.898
H8	-1.118	-0.576	-0.898

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5111	1.9737	2.8454	1.0926	1.0926	2.1738	2.1738
C2	1.5111		2.8454	1.9737	2.1738	2.1738	1.0926	1.0926
Br3	1.9737	2.8454		4.6584	2.5107	2.5107	3.0535	3.0535
Br4	2.8454	1.9737	4.6584		3.0535	3.0535	2.5107	2.5107
H5	1.0926	2.1738	2.5107	3.0535		1.7962	2.5157	3.0911
H6	1.0926	2.1738	2.5107	3.0535	1.7962		3.0911	2.5157
H7	2.1738	1.0926	3.0535	2.5107	2.5157	3.0911		1.7962
H8	2.1738	1.0926	3.0535	2.5107	3.0911	2.5157	1.7962

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	108.755	C1	C2	H7	112.216
C1	C2	H8	112.216	C2	C1	Br3	108.755
C2	C1	H5	112.216	C2	C1	H6	112.216
Br3	C1	H5	106.359	Br3	C1	H6	106.359
Br4	C2	H7	106.359	Br4	C2	H8	106.359
H5	C1	H6	110.575	H7	C2	H8	110.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-5225.958479
Energy at 298.15K
HF Energy	-5225.757043
Nuclear repulsion energy	448.805277

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 B2PLYP=FULLultrafine/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	3181	3061	0.00	83.33	0.75	0.86
2	A	3111	2994	15.11	253.26	0.02	0.04
3	A	1452	1397	0.60	2.96	0.71	0.83
4	A	1302	1253	19.36	4.53	0.14	0.24
5	A	1191	1147	1.23	5.20	0.73	0.84
6	A	1048	1009	1.05	1.22	0.67	0.80
7	A	908	873	6.56	4.43	0.19	0.33
8	A	557	536	8.04	24.00	0.05	0.09
9	A	229	220	1.21	1.43	0.22	0.36
10	A	77	74	0.25	0.86	0.63	0.77
11	B	3192	3072	0.50	27.09	0.75	0.86
12	B	3105	2988	2.35	38.19	0.75	0.86
13	B	1444	1389	11.74	8.69	0.75	0.86
14	B	1269	1221	66.20	4.32	0.75	0.86
15	B	1117	1075	1.64	1.13	0.75	0.86
16	B	847	815	17.10	1.04	0.75	0.86
17	B	590	567	16.02	8.78	0.75	0.86
18	B	358	344	6.44	2.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12488.1 cm^-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 12017.3 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 B2PLYP=FULLultrafine/aug-cc-pVDZ

A	B	C
0.25222	0.03031	0.02786

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.315	0.687	1.184
C2	-0.315	-0.687	1.184
Br3	-0.315	1.813	-0.294
Br4	0.315	-1.813	-0.294
H5	0.034	1.219	2.100
H6	1.404	0.641	1.097
H7	-0.034	-1.219	2.100
H8	-1.404	-0.641	1.097

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5123	1.9628	2.9050	1.0960	1.0933	2.1437	2.1744
C2	1.5123		2.9050	1.9628	2.1437	2.1744	1.0960	1.0933
Br3	1.9628	2.9050		3.6808	2.4917	2.5034	3.8742	3.0237
Br4	2.9050	1.9628	3.6808		3.8742	3.0237	2.4917	2.5034
H5	1.0960	2.1437	2.4917	3.8742		1.7943	2.4397	2.5563
H6	1.0933	2.1744	2.5034	3.0237	1.7943		2.5563	3.0870
H7	2.1437	1.0960	3.8742	2.4917	2.4397	2.5563		1.7943
H8	2.1744	1.0933	3.0237	2.5034	2.5563	3.0870	1.7943

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	112.788	C1	C2	H7	109.520
C1	C2	H8	112.132	C2	C1	Br3	112.788
C2	C1	H5	109.520	C2	C1	H6	112.132
Br3	C1	H5	105.573	Br3	C1	H6	106.502
Br4	C2	H7	105.573	Br4	C2	H8	106.502
H5	C1	H6	110.088	H7	C2	H8	110.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.093
2	C	0.093
3	Br	0.222
4	Br	0.222
5	H	-0.153
6	H	-0.162
7	H	-0.153
8	H	-0.162

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	2.643	2.643
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.034	1.009	0.000
y	1.009	-54.923	0.000
z	0.000	0.000	-45.747

Traceless
	x	y	z
x	0.301	1.009	0.000
y	1.009	-7.033	0.000
z	0.000	0.000	6.732

Polar
3z²-r²	13.464
x²-y²	4.889
xy	1.009
xz	0.000
yz	0.000

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

	x	y	z
x	8.447	-0.726	0.000
y	-0.726	11.791	0.000
z	0.000	0.000	10.092

<r²> (average value of r²) Å²

<r²>	317.203
(<r²>)^1/2	17.810

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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