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 B2PLYP/6-311G**

	hartrees
Energy at 0K	-3112.302503
Energy at 298.15K
HF Energy	-3112.116326
Nuclear repulsion energy	287.556380

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/6-311G**

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'	3136	3136	10.93	11.45	0.07	0.13
2	A'	3127	3127	1.39	152.47	0.07	0.13
3	A'	1504	1504	0.19	13.94	0.72	0.84
4	A'	1500	1500	5.74	0.54	0.73	0.84
5	A'	1349	1349	3.49	14.21	0.62	0.76
6	A'	1256	1256	50.86	3.11	0.51	0.68
7	A'	1077	1077	0.99	9.60	0.74	0.85
8	A'	747	747	28.20	54.41	0.30	0.46
9	A'	647	647	59.25	12.72	0.25	0.40
10	A'	250	250	0.82	4.96	0.38	0.55
11	A'	196	196	7.33	0.19	0.32	0.48
12	A"	3211	3211	2.59	3.18	0.75	0.86
13	A"	3187	3187	0.43	94.55	0.75	0.86
14	A"	1312	1312	0.20	5.06	0.75	0.86
15	A"	1152	1152	4.08	0.09	0.75	0.86
16	A"	995	995	0.16	5.93	0.75	0.86
17	A"	781	781	4.24	0.03	0.75	0.86
18	A"	116	116	5.59	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12770.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12770.0 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 B2PLYP/6-311G**

A	B	C
0.96029	0.03243	0.03174

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.239	-0.223	0.000
Br3	-1.595	-0.504	0.000
Cl4	2.701	0.839	0.000
H5	-0.061	1.262	0.891
H6	-0.061	1.262	-0.891
H7	1.294	-0.844	0.890
H8	1.294	-0.844	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5122	1.9648	2.7083	1.0863	1.0863	2.1633	2.1633
C2	1.5122		2.8481	1.8069	2.1657	2.1657	1.0866	1.0866
Br3	1.9648	2.8481		4.5011	2.5030	2.5030	3.0420	3.0420
Cl4	2.7083	1.8069	4.5011		2.9331	2.9331	2.3676	2.3676
H5	1.0863	2.1657	2.5030	2.9331		1.7816	2.5047	3.0731
H6	1.0863	2.1657	2.5030	2.9331	1.7816		3.0731	2.5047
H7	2.1633	1.0866	3.0420	2.3676	2.5047	3.0731		1.7797
H8	2.1633	1.0866	3.0420	2.3676	3.0731	2.5047	1.7797

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	109.040	C1	C2	H7	111.648
C1	C2	H8	111.648	C2	C1	Br3	109.308
C2	C1	Cl4	39.102	C2	C1	H6	111.870
Br3	C1	H5	106.670	Br3	C1	H6	106.670
Cl4	C2	H7	107.174	Cl4	C2	H8	107.174
H5	C1	H6	110.180	H7	C2	H8	109.948

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.286
2	C	-0.268
3	Br	-0.064
4	Cl	-0.099
5	H	0.179
6	H	0.179
7	H	0.180
8	H	0.180

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

	x	y	z	Total
	-0.188	-0.069	0.000	0.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.160	-2.338	-0.009
y	-2.338	-44.062	-0.003
z	-0.009	-0.003	-44.180

Traceless
	x	y	z
x	-7.039	-2.338	-0.009
y	-2.338	3.608	-0.003
z	-0.009	-0.003	3.432

Polar
3z²-r²	6.863
x²-y²	-7.098
xy	-2.338
xz	-0.009
yz	-0.003

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

	x	y	z
x	10.557	2.270	0.000
y	2.270	6.480	0.000
z	0.000	0.000	4.877

<r²> (average value of r²) Å²

<r²>	286.088
(<r²>)^1/2	16.914

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-3112.299441
Energy at 298.15K
HF Energy	-3112.113112
Nuclear repulsion energy	303.341172

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/6-311G**

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	3185	3185	2.88	37.14	0.75	0.86
2	A	3168	3168	1.61	92.30	0.75	0.86
3	A	3114	3114	14.86	171.49	0.03	0.07
4	A	3099	3099	9.25	96.04	0.24	0.39
5	A	1485	1485	1.30	5.57	0.68	0.81
6	A	1477	1477	9.60	12.73	0.74	0.85
7	A	1363	1363	27.64	2.92	0.75	0.86
8	A	1319	1319	51.20	1.98	0.57	0.73
9	A	1230	1230	4.82	12.87	0.74	0.85
10	A	1165	1165	2.77	5.24	0.74	0.85
11	A	1056	1056	1.36	2.49	0.74	0.85
12	A	950	950	9.54	6.76	0.44	0.61
13	A	885	885	22.30	2.01	0.74	0.85
14	A	684	684	23.00	10.42	0.43	0.60
15	A	579	579	11.97	15.77	0.21	0.34
16	A	390	390	7.14	2.68	0.71	0.83
17	A	246	246	1.15	1.52	0.53	0.69
18	A	102	102	0.52	1.95	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12747.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12747.1 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 B2PLYP/6-311G**

A	B	C
0.29567	0.04867	0.04362

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	1.101	-0.385
C2	1.288	0.901	0.404
Br3	-1.365	-0.225	0.036
Cl4	2.184	-0.577	-0.086
H5	-0.417	2.070	-0.138
H6	0.190	1.037	-1.455
H7	1.954	1.744	0.220
H8	1.090	0.819	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5121	1.9583	2.7598	1.0891	1.0869	2.1317	2.1626
C2	1.5121		2.9052	1.7963	2.1378	2.1640	1.0904	1.0874
Br3	1.9583	2.9052		3.5686	2.4889	2.4962	3.8633	3.0284
Cl4	2.7598	1.7963	3.5686		3.7120	2.9082	2.3526	2.3601
H5	1.0891	2.1378	2.4889	3.7120		1.7812	2.4203	2.5338
H6	1.0869	2.1640	2.4962	2.9082	1.7812		2.5340	3.0684
H7	2.1317	1.0904	3.8633	2.3526	2.4203	2.5340		1.7790
H8	2.1626	1.0874	3.0284	2.3601	2.5338	3.0684	1.7790

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	112.779	C1	C2	H7	108.914
C1	C2	H8	111.553	C2	C1	Br3	113.049
C2	C1	Cl4	36.879	C2	C1	H6	111.692
Br3	C1	H5	105.968	Br3	C1	H6	106.579
Cl4	C2	H7	106.600	Cl4	C2	H8	107.292
H5	C1	H6	109.886	H7	C2	H8	109.552

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.288
2	C	-0.264
3	Br	-0.051
4	Cl	-0.085
5	H	0.164
6	H	0.179
7	H	0.166
8	H	0.178

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

	x	y	z	Total
	0.270	2.744	0.113	2.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.498	2.876	0.407
y	2.876	-41.177	-0.087
z	0.407	-0.087	-43.813

Traceless
	x	y	z
x	-6.003	2.876	0.407
y	2.876	4.978	-0.087
z	0.407	-0.087	1.025

Polar
3z²-r²	2.050
x²-y²	-7.321
xy	2.876
xz	0.407
yz	-0.087

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

	x	y	z
x	8.338	0.261	-0.318
y	0.261	7.381	0.076
z	-0.318	0.076	5.229

<r²> (average value of r²) Å²

<r²>	224.290
(<r²>)^1/2	14.976

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

using model chemistry: B2PLYP/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: B2PLYP/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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