CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-3113.013571
Energy at 298.15K
HF Energy	-3113.013571
Nuclear repulsion energy	285.763871

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 B3LYPultrafine/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'	3118	3026	6.25	28.40	0.03	0.07
2	A'	3107	3015	1.83	142.69	0.03	0.06
3	A'	1465	1422	0.85	5.47	0.74	0.85
4	A'	1458	1414	6.34	0.69	0.74	0.85
5	A'	1289	1251	1.10	25.76	0.34	0.50
6	A'	1203	1167	40.61	3.32	0.26	0.42
7	A'	1068	1036	0.95	6.25	0.74	0.85
8	A'	713	691	28.46	67.23	0.25	0.40
9	A'	619	601	69.51	16.00	0.23	0.37
10	A'	244	236	0.84	6.23	0.23	0.37
11	A'	193	187	7.31	0.33	0.21	0.35
12	A"	3197	3102	0.37	5.90	0.75	0.86
13	A"	3172	3078	0.25	73.48	0.75	0.86
14	A"	1273	1236	0.01	2.22	0.75	0.86
15	A"	1105	1072	1.45	0.04	0.75	0.86
16	A"	962	934	0.14	1.10	0.75	0.86
17	A"	761	738	2.72	0.00	0.75	0.86
18	A"	108	104	5.72	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12526.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 12155.8 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.94884	0.03204	0.03137

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.650	0.000
C2	1.241	-0.216	0.000
Br3	-1.601	-0.519	0.000
Cl4	2.712	0.865	0.000
H5	-0.072	1.268	0.898
H6	-0.072	1.268	-0.898
H7	1.307	-0.838	0.897
H8	1.307	-0.838	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5132	1.9819	2.7204	1.0927	1.0927	2.1742	2.1742
C2	1.5132		2.8575	1.8254	2.1757	2.1757	1.0934	1.0934
Br3	1.9819	2.8575		4.5289	2.5168	2.5168	3.0598	3.0598
Cl4	2.7204	1.8254	4.5289		2.9533	2.9533	2.3823	2.3823
H5	1.0927	2.1757	2.5168	2.9533		1.7967	2.5173	3.0920
H6	1.0927	2.1757	2.5168	2.9533	1.7967		3.0920	2.5173
H7	2.1742	1.0934	3.0598	2.3823	2.5173	3.0920		1.7942
H8	2.1742	1.0934	3.0598	2.3823	3.0920	2.5173	1.7942

picture of 1-bromo-2-chloroethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	108.787	C1	C2	H7	112.042
C1	C2	H8	112.042	C2	C1	Br3	108.948
C2	C1	Cl4	39.437	C2	C1	H6	112.206
Br3	C1	H5	106.257	Br3	C1	H6	106.257
Cl4	C2	H7	106.708	Cl4	C2	H8	106.708
H5	C1	H6	110.600	H7	C2	H8	110.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.355
2	C	0.425
3	Br	0.172
4	Cl	-0.081
5	H	-0.233
6	H	-0.233
7	H	-0.203
8	H	-0.203

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.078	-0.031	0.000	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.954	-2.524	0.000
y	-2.524	-44.029	0.000
z	0.000	0.000	-44.043

Traceless
	x	y	z
x	-6.918	-2.524	0.000
y	-2.524	3.469	0.000
z	0.000	0.000	3.449

Polar
3z²-r²	6.898
x²-y²	-6.925
xy	-2.524
xz	0.000
yz	0.000

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

	x	y	z
x	12.746	1.940	0.000
y	1.940	8.656	0.000
z	0.000	0.000	7.433

<r²> (average value of r²) Å²

<r²>	289.086
(<r²>)^1/2	17.003

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-3113.010280
Energy at 298.15K
HF Energy	-3113.010280
Nuclear repulsion energy	301.066127

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 B3LYPultrafine/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	3170	3076	0.82	37.71	0.75	0.86
2	A	3149	3056	0.77	75.01	0.75	0.86
3	A	3094	3002	11.51	182.52	0.03	0.06
4	A	3076	2985	8.55	115.15	0.17	0.28
5	A	1442	1399	2.75	3.82	0.75	0.86
6	A	1432	1390	10.78	7.76	0.74	0.85
7	A	1308	1269	18.57	2.13	0.30	0.46
8	A	1268	1231	53.32	4.54	0.39	0.56
9	A	1194	1158	1.77	5.55	0.71	0.83
10	A	1124	1091	0.84	1.29	0.69	0.81
11	A	1041	1010	2.40	1.13	0.71	0.83
12	A	919	892	8.25	4.38	0.19	0.32
13	A	859	834	19.92	1.21	0.73	0.85
14	A	656	637	23.95	10.75	0.28	0.44
15	A	558	541	13.08	19.49	0.13	0.24
16	A	383	371	8.49	2.03	0.68	0.81
17	A	240	233	1.40	1.48	0.21	0.35
18	A	92	89	0.59	1.09	0.65	0.79

Unscaled Zero Point Vibrational Energy (zpe) 12501.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 12131.6 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.29420	0.04771	0.04285

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	1.101	-0.390
C2	1.287	0.904	0.409
Br3	-1.378	-0.226	0.036
Cl4	2.210	-0.576	-0.086
H5	-0.419	2.076	-0.148
H6	0.196	1.025	-1.466
H7	1.958	1.754	0.232
H8	1.087	0.811	1.481

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5121	1.9736	2.7763	1.0958	1.0934	2.1386	2.1737
C2	1.5121		2.9192	1.8134	2.1438	2.1735	1.0974	1.0942
Br3	1.9736	2.9192		3.6074	2.5006	2.5100	3.8847	3.0394
Cl4	2.7763	1.8134	3.6074		3.7352	2.9202	2.3655	2.3751
H5	1.0958	2.1438	2.5006	3.7352		1.7947	2.4288	2.5537
H6	1.0934	2.1735	2.5100	2.9202	1.7947		2.5536	3.0864
H7	2.1386	1.0974	3.8847	2.3655	2.4288	2.5536		1.7918
H8	2.1737	1.0942	3.0394	2.3751	2.5537	3.0864	1.7918

picture of 1-bromo-2-chloroethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.886	C1	C2	H7	109.038
C1	C2	H8	112.022	C2	C1	Br3	113.080
C2	C1	Cl4	36.995	C2	C1	H6	112.061
Br3	C1	H5	105.516	Br3	C1	H6	106.272
Cl4	C2	H7	106.089	Cl4	C2	H8	106.924
H5	C1	H6	110.127	H7	C2	H8	109.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.306
2	C	0.366
3	Br	0.194
4	Cl	-0.057
5	H	-0.232
6	H	-0.223
7	H	-0.183
8	H	-0.170

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.365	2.728	0.107	2.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.612	2.784	0.502
y	2.784	-40.994	-0.104
z	0.502	-0.104	-43.663

Traceless
	x	y	z
x	-6.283	2.784	0.502
y	2.784	5.143	-0.104
z	0.502	-0.104	1.140

Polar
3z²-r²	2.280
x²-y²	-7.617
xy	2.784
xz	0.502
yz	-0.104

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

	x	y	z
x	10.860	0.189	-0.183
y	0.189	9.193	0.033
z	-0.183	0.033	7.649

<r²> (average value of r²) Å²

<r²>	227.656
(<r²>)^1/2	15.088

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)