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/Def2TZVPP

	hartrees
Energy at 0K	-3112.435787
Energy at 298.15K
HF Energy	-3112.171662
Nuclear repulsion energy	288.682304

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/Def2TZVPP

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'	3134	3134	7.55	30.42	0.05	0.09
2	A'	3121	3121	2.36	139.28	0.04	0.09
3	A'	1504	1504	3.96	4.57	0.72	0.84
4	A'	1498	1498	3.25	5.24	0.74	0.85
5	A'	1323	1323	1.59	15.30	0.51	0.68
6	A'	1236	1236	41.84	2.94	0.38	0.55
7	A'	1074	1074	0.98	6.23	0.74	0.85
8	A'	746	746	25.03	47.28	0.29	0.45
9	A'	649	649	56.69	13.29	0.25	0.40
10	A'	249	249	0.81	4.75	0.30	0.46
11	A'	195	195	6.64	0.24	0.25	0.40
12	A"	3207	3207	0.77	7.24	0.75	0.86
13	A"	3180	3180	0.40	77.09	0.75	0.86
14	A"	1303	1303	0.01	3.72	0.75	0.86
15	A"	1134	1134	2.18	0.04	0.75	0.86
16	A"	983	983	0.19	2.41	0.75	0.86
17	A"	772	772	2.77	0.02	0.75	0.86
18	A"	111	111	5.37	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12709.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12709.7 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/Def2TZVPP

A	B	C
0.96412	0.03271	0.03201

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	1.235	-0.223	0.000
Br3	-1.588	-0.501	0.000
Cl4	2.690	0.835	0.000
H5	-0.062	1.260	0.888
H6	-0.062	1.260	-0.888
H7	1.288	-0.844	0.887
H8	1.288	-0.844	-0.887

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5082	1.9575	2.6965	1.0833	1.0833	2.1584	2.1584
C2	1.5082		2.8370	1.7984	2.1611	2.1611	1.0842	1.0842
Br3	1.9575	2.8370		4.4817	2.4937	2.4937	3.0296	3.0296
Cl4	2.6965	1.7984	4.4817		2.9231	2.9231	2.3600	2.3600
H5	1.0833	2.1611	2.4937	2.9231		1.7769	2.5005	3.0665
H6	1.0833	2.1611	2.4937	2.9231	1.7769		3.0665	2.5005
H7	2.1584	1.0842	3.0296	2.3600	2.5005	3.0665		1.7732
H8	2.1584	1.0842	3.0296	2.3600	3.0665	2.5005	1.7732

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	108.961	C1	C2	H7	111.683
C1	C2	H8	111.683	C2	C1	Br3	109.200
C2	C1	Cl4	39.103	C2	C1	H6	111.959
Br3	C1	H5	106.619	Br3	C1	H6	106.619
Cl4	C2	H7	107.301	Cl4	C2	H8	107.301
H5	C1	H6	110.195	H7	C2	H8	109.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	-0.092
3	Br	-0.128
4	Cl	-0.151
5	H	0.134
6	H	0.134
7	H	0.125
8	H	0.125

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

	x	y	z	Total
	-0.004	0.006	0.000	0.007
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.272	-2.205	-0.010
y	-2.205	-43.677	-0.003
z	-0.010	-0.003	-43.762

Traceless
	x	y	z
x	-6.552	-2.205	-0.010
y	-2.205	3.340	-0.003
z	-0.010	-0.003	3.212

Polar
3z²-r²	6.425
x²-y²	-6.595
xy	-2.205
xz	-0.010
yz	-0.003

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

	x	y	z
x	11.373	1.934	-0.001
y	1.934	7.593	-0.000
z	-0.001	-0.000	6.333

<r²> (average value of r²) Å²

<r²>	283.590
(<r²>)^1/2	16.840

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-3112.432918
Energy at 298.15K
HF Energy	-3112.168483
Nuclear repulsion energy	304.689762

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/Def2TZVPP

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	3183	3183	1.42	36.41	0.75	0.86
2	A	3161	3161	1.27	77.46	0.75	0.86
3	A	3112	3112	12.34	169.39	0.03	0.07
4	A	3094	3094	9.09	108.48	0.17	0.30
5	A	1484	1484	4.84	6.58	0.75	0.86
6	A	1476	1476	6.78	7.21	0.73	0.85
7	A	1342	1342	19.63	1.40	0.75	0.86
8	A	1304	1304	47.88	2.93	0.44	0.61
9	A	1218	1218	2.27	7.55	0.70	0.83
10	A	1154	1154	1.28	2.56	0.72	0.84
11	A	1049	1049	1.73	1.63	0.75	0.86
12	A	942	942	8.25	3.68	0.29	0.46
13	A	879	879	18.31	1.49	0.75	0.86
14	A	682	682	19.56	8.84	0.39	0.56
15	A	583	583	10.78	15.89	0.18	0.30
16	A	388	388	6.94	2.11	0.70	0.82
17	A	243	243	1.15	1.24	0.39	0.56
18	A	98	98	0.53	1.33	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 12696.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12696.0 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/Def2TZVPP

A	B	C
0.29702	0.04922	0.04409

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.099	-0.384
C2	1.283	0.898	0.404
Br3	-1.357	-0.224	0.036
Cl4	2.171	-0.576	-0.086
H5	-0.421	2.065	-0.141
H6	0.189	1.033	-1.452
H7	1.951	1.738	0.225
H8	1.084	0.816	1.467

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5080	1.9510	2.7478	1.0861	1.0840	2.1286	2.1577
C2	1.5080		2.8919	1.7887	2.1359	2.1588	1.0878	1.0849
Br3	1.9510	2.8919		3.5476	2.4790	2.4866	3.8502	3.0150
Cl4	2.7478	1.7887	3.5476		3.7003	2.8952	2.3444	2.3522
H5	1.0861	2.1359	2.4790	3.7003		1.7766	2.4218	2.5316
H6	1.0840	2.1588	2.4866	2.8952	1.7766		2.5323	3.0613
H7	2.1286	1.0878	3.8502	2.3444	2.4218	2.5323		1.7731
H8	2.1577	1.0849	3.0150	2.3522	2.5316	3.0613	1.7731

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	112.644	C1	C2	H7	109.101
C1	C2	H8	111.595	C2	C1	Br3	112.826
C2	C1	Cl4	36.925	C2	C1	H6	111.742
Br3	C1	H5	105.879	Br3	C1	H6	106.504
Cl4	C2	H7	106.628	Cl4	C2	H8	107.332
H5	C1	H6	109.902	H7	C2	H8	109.380

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.146
2	C	-0.087
3	Br	-0.116
4	Cl	-0.141
5	H	0.126
6	H	0.128
7	H	0.117
8	H	0.119

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

	x	y	z	Total
	0.405	2.610	0.095	2.643
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.887	2.598	0.418
y	2.598	-40.851	-0.079
z	0.418	-0.079	-43.437

Traceless
	x	y	z
x	-5.743	2.598	0.418
y	2.598	4.811	-0.079
z	0.418	-0.079	0.932

Polar
3z²-r²	1.865
x²-y²	-7.036
xy	2.598
xz	0.418
yz	-0.079

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

	x	y	z
x	9.550	0.273	-0.220
y	0.273	8.319	0.033
z	-0.220	0.033	6.582

<r²> (average value of r²) Å²

<r²>	222.027
(<r²>)^1/2	14.901

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

using model chemistry: B2PLYP/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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