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 HF/6-31G(2df,p)

	hartrees
Energy at 0K	-3107.632588
Energy at 298.15K
HF Energy	-3107.632588
Nuclear repulsion energy	290.461012

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 HF/6-31G(2df,p)

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'	3268	2959	15.92	5.34	0.10	0.18
2	A'	3261	2953	0.82	123.92	0.08	0.14
3	A'	1614	1462	0.84	10.74	0.74	0.85
4	A'	1608	1456	6.57	1.80	0.74	0.85
5	A'	1447	1310	2.72	13.19	0.42	0.59
6	A'	1344	1217	58.90	1.92	0.31	0.48
7	A'	1127	1020	1.28	5.39	0.60	0.75
8	A'	803	727	32.80	46.26	0.28	0.44
9	A'	703	636	80.75	8.93	0.22	0.36
10	A'	269	243	0.80	5.83	0.27	0.42
11	A'	214	194	7.43	0.20	0.20	0.33
12	A"	3344	3028	2.41	0.84	0.75	0.86
13	A"	3321	3007	0.17	84.71	0.75	0.86
14	A"	1400	1267	0.06	6.58	0.75	0.86
15	A"	1226	1110	1.35	0.15	0.75	0.86
16	A"	1065	964	0.13	3.71	0.75	0.86
17	A"	819	741	2.21	0.00	0.75	0.86
18	A"	119	108	6.83	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13475.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 12201.9 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 HF/6-31G(2df,p)

A	B	C
0.97089	0.03306	0.03236

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.638	0.000
C2	1.220	-0.258	0.000
Br3	-1.591	-0.452	0.000
Cl4	2.702	0.751	0.000
H5	-0.036	1.257	0.881
H6	-0.036	1.257	-0.881
H7	1.256	-0.878	0.881
H8	1.256	-0.878	-0.881

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5132	1.9285	2.7046	1.0780	1.0780	2.1568	2.1568
C2	1.5132		2.8180	1.7930	2.1564	2.1564	1.0782	1.0782
Br3	1.9285	2.8180		4.4588	2.4731	2.4731	3.0113	3.0113
Cl4	2.7046	1.7930	4.4588		2.9209	2.9209	2.3496	2.3496
H5	1.0780	2.1564	2.4731	2.9209		1.7626	2.4959	3.0556
H6	1.0780	2.1564	2.4731	2.9209	1.7626		3.0556	2.4959
H7	2.1568	1.0782	3.0113	2.3496	2.4959	3.0556		1.7626
H8	2.1568	1.0782	3.0113	2.3496	3.0556	2.4959	1.7626

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	109.485	C1	C2	H7	111.566
C1	C2	H8	111.566	C2	C1	Br3	109.331
C2	C1	Cl4	38.681	C2	C1	H6	111.542
Br3	C1	H5	107.281	Br3	C1	H6	107.281
Cl4	C2	H7	107.195	Cl4	C2	H8	107.195
H5	C1	H6	109.679	H7	C2	H8	109.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	-0.212
3	Br	-0.057
4	Cl	-0.174
5	H	0.201
6	H	0.201
7	H	0.196
8	H	0.196

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

	x	y	z	Total
	-0.163	-0.045	0.000	0.169
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.211	-2.447	0.000
y	-2.447	-43.243	0.000
z	0.000	0.000	-43.439

Traceless
	x	y	z
x	-7.870	-2.447	0.000
y	-2.447	4.083	0.000
z	0.000	0.000	3.788

Polar
3z²-r²	7.575
x²-y²	-7.969
xy	-2.447
xz	0.000
yz	0.000

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

	x	y	z
x	10.283	1.663	0.000
y	1.663	6.946	0.000
z	0.000	0.000	5.989

<r²> (average value of r²) Å²

<r²>	280.943
(<r²>)^1/2	16.761

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-3107.629383
Energy at 298.15K
HF Energy	-3107.629383
Nuclear repulsion energy	306.087661

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 HF/6-31G(2df,p)

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	3321	3007	3.77	23.71	0.75	0.86
2	A	3306	2994	1.14	85.01	0.75	0.86
3	A	3250	2943	23.74	150.67	0.04	0.07
4	A	3235	2930	6.47	53.13	0.45	0.62
5	A	1601	1450	2.05	6.74	0.75	0.86
6	A	1591	1441	7.32	10.72	0.74	0.85
7	A	1455	1317	30.66	0.93	0.64	0.78
8	A	1414	1280	59.19	2.16	0.35	0.52
9	A	1318	1194	1.35	8.61	0.71	0.83
10	A	1241	1124	0.87	2.98	0.72	0.84
11	A	1115	1009	1.62	3.08	0.63	0.77
12	A	1012	917	10.44	4.04	0.39	0.56
13	A	950	860	18.25	1.40	0.70	0.83
14	A	726	657	31.39	12.57	0.39	0.56
15	A	628	569	16.29	20.61	0.16	0.28
16	A	416	377	8.70	2.05	0.69	0.82
17	A	259	235	1.30	0.93	0.24	0.39
18	A	106	96	0.80	1.11	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 13471.6 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 12198.5 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 HF/6-31G(2df,p)

A	B	C
0.30281	0.04934	0.04431

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.083	-0.387
C2	1.270	0.892	0.405
Br3	-1.352	-0.225	0.036
Cl4	2.176	-0.565	-0.087
H5	-0.430	2.047	-0.148
H6	0.177	1.023	-1.448
H7	1.925	1.735	0.232
H8	1.070	0.804	1.462

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5131	1.9237	2.7500	1.0806	1.0783	2.1292	2.1566
C2	1.5131		2.8735	1.7848	2.1280	2.1552	1.0814	1.0786
Br3	1.9237	2.8735		3.5466	2.4589	2.4690	3.8229	2.9931
Cl4	2.7500	1.7848	3.5466		3.6899	2.8931	2.3353	2.3437
H5	1.0806	2.1280	2.4589	3.6899		1.7624	2.4049	2.5272
H6	1.0783	2.1552	2.4690	2.8931	1.7624		2.5264	3.0513
H7	2.1292	1.0814	3.8229	2.3353	2.4049	2.5264		1.7631
H8	2.1566	1.0786	2.9931	2.3437	2.5272	3.0513	1.7631

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	112.734	C1	C2	H7	109.165
C1	C2	H8	111.538	C2	C1	Br3	112.919
C2	C1	Cl4	36.770	C2	C1	H6	111.441
Br3	C1	H5	106.464	Br3	C1	H6	107.286
Cl4	C2	H7	106.535	Cl4	C2	H8	107.283
H5	C1	H6	109.445	H7	C2	H8	109.423

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.355
2	C	-0.212
3	Br	-0.047
4	Cl	-0.162
5	H	0.193
6	H	0.202
7	H	0.186
8	H	0.195

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

	x	y	z	Total
	0.309	2.873	0.115	2.892
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.266	2.825	0.520
y	2.825	-40.473	-0.094
z	0.520	-0.094	-43.034

Traceless
	x	y	z
x	-6.512	2.825	0.520
y	2.825	5.177	-0.094
z	0.520	-0.094	1.335

Polar
3z²-r²	2.670
x²-y²	-7.793
xy	2.825
xz	0.520
yz	-0.094

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

	x	y	z
x	8.722	0.145	-0.284
y	0.145	7.673	0.054
z	-0.284	0.054	6.130

<r²> (average value of r²) Å²

<r²>	220.906
(<r²>)^1/2	14.863

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

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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