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/Def2TZVPP

	hartrees
Energy at 0K	-3110.026985
Energy at 298.15K
HF Energy	-3110.026985
Nuclear repulsion energy	289.237485

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/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'	3267	2961	13.19	31.90	0.06	0.12
2	A'	3257	2952	3.41	128.32	0.06	0.10
3	A'	1619	1467	1.87	7.39	0.69	0.82
4	A'	1611	1461	6.93	2.37	0.70	0.82
5	A'	1448	1312	1.36	17.31	0.48	0.65
6	A'	1344	1218	65.54	3.14	0.37	0.54
7	A'	1127	1021	1.25	5.84	0.64	0.78
8	A'	798	724	31.39	47.40	0.30	0.46
9	A'	686	622	86.09	13.61	0.27	0.42
10	A'	265	241	0.90	6.35	0.29	0.45
11	A'	212	192	7.43	0.32	0.26	0.41
12	A"	3341	3028	2.17	6.04	0.75	0.86
13	A"	3314	3004	0.62	77.81	0.75	0.86
14	A"	1402	1271	0.01	3.94	0.75	0.86
15	A"	1227	1112	1.58	0.02	0.75	0.86
16	A"	1064	964	0.22	1.97	0.75	0.86
17	A"	822	745	2.36	0.01	0.75	0.86
18	A"	118	107	6.99	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13460.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 12200.4 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/Def2TZVPP

A	B	C
0.97388	0.03276	0.03207

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.639	0.000
C2	1.238	-0.226	0.000
Br3	-1.589	-0.494	0.000
Cl4	2.690	0.822	0.000
H5	-0.061	1.251	0.881
H6	-0.061	1.251	-0.881
H7	1.292	-0.843	0.880
H8	1.292	-0.843	-0.880

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5100	1.9512	2.6964	1.0751	1.0751	2.1533	2.1533
C2	1.5100		2.8399	1.7908	2.1556	2.1556	1.0758	1.0758
Br3	1.9512	2.8399		4.4770	2.4811	2.4811	3.0325	3.0325
Cl4	2.6964	1.7908	4.4770		2.9207	2.9207	2.3455	2.3455
H5	1.0751	2.1556	2.4811	2.9207		1.7627	2.4930	3.0523
H6	1.0751	2.1556	2.4811	2.9207	1.7627		3.0523	2.4930
H7	2.1533	1.0758	3.0325	2.3455	2.4930	3.0523		1.7596
H8	2.1533	1.0758	3.0325	2.3455	3.0523	2.4930	1.7596

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	109.254	C1	C2	H7	111.664
C1	C2	H8	111.664	C2	C1	Br3	109.610
C2	C1	Cl4	38.830	C2	C1	H6	111.895
Br3	C1	H5	106.515	Br3	C1	H6	106.515
Cl4	C2	H7	107.162	Cl4	C2	H8	107.162
H5	C1	H6	110.127	H7	C2	H8	109.730

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.049
2	C	0.006
3	Br	-0.167
4	Cl	-0.181
5	H	0.104
6	H	0.104
7	H	0.091
8	H	0.091

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

	x	y	z	Total
	0.043	0.032	0.000	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.405	-2.695	0.000
y	-2.695	-43.721	0.000
z	0.000	0.000	-43.728

Traceless
	x	y	z
x	-7.680	-2.695	0.000
y	-2.695	3.846	0.000
z	0.000	0.000	3.835

Polar
3z²-r²	7.669
x²-y²	-7.684
xy	-2.695
xz	0.000
yz	0.000

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

	x	y	z
x	10.805	1.929	0.000
y	1.929	7.345	0.000
z	0.000	0.000	6.113

<r²> (average value of r²) Å²

<r²>	283.294
(<r²>)^1/2	16.831

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-3110.023548
Energy at 298.15K
HF Energy	-3110.023548
Nuclear repulsion energy	304.412486

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/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	3317	3006	3.18	32.46	0.75	0.86
2	A	3296	2988	2.12	75.95	0.75	0.86
3	A	3248	2944	22.07	172.50	0.04	0.07
4	A	3229	2926	9.86	77.57	0.25	0.40
5	A	1603	1453	2.60	5.60	0.72	0.84
6	A	1593	1444	8.02	8.02	0.72	0.83
7	A	1457	1321	28.16	0.74	0.67	0.80
8	A	1415	1282	68.92	4.14	0.44	0.61
9	A	1320	1196	1.67	6.15	0.69	0.82
10	A	1243	1127	1.16	2.05	0.70	0.82
11	A	1115	1010	1.46	2.18	0.60	0.75
12	A	1010	915	10.86	3.61	0.33	0.50
13	A	950	861	19.55	1.69	0.74	0.85
14	A	723	655	31.63	12.47	0.41	0.58
15	A	613	555	19.25	22.88	0.20	0.33
16	A	413	374	9.12	2.37	0.67	0.81
17	A	258	234	1.41	1.24	0.37	0.54
18	A	104	94	0.78	1.48	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 13452.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 12193.3 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 HF/Def2TZVPP

A	B	C
0.30442	0.04846	0.04364

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.082	-0.387
C2	1.282	0.885	0.407
Br3	-1.367	-0.222	0.036
Cl4	2.193	-0.565	-0.086
H5	-0.413	2.044	-0.154
H6	0.189	1.008	-1.446
H7	1.935	1.728	0.238
H8	1.082	0.795	1.461

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5099	1.9453	2.7482	1.0778	1.0756	2.1213	2.1540
C2	1.5099		2.8951	1.7822	2.1283	2.1548	1.0794	1.0763
Br3	1.9453	2.8951		3.5782	2.4656	2.4763	3.8398	3.0104
Cl4	2.7482	1.7822	3.5782		3.6878	2.8875	2.3305	2.3407
H5	1.0778	2.1283	2.4656	3.6878		1.7621	2.4007	2.5296
H6	1.0756	2.1548	2.4763	2.8875	1.7621		2.5295	3.0482
H7	2.1213	1.0794	3.8398	2.3305	2.4007	2.5295		1.7588
H8	2.1540	1.0763	3.0104	2.3407	2.5296	3.0482	1.7588

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	112.930	C1	C2	H7	108.885
C1	C2	H8	111.695	C2	C1	Br3	113.236
C2	C1	Cl4	36.673	C2	C1	H6	111.799
Br3	C1	H5	105.686	Br3	C1	H6	106.532
Cl4	C2	H7	106.457	Cl4	C2	H8	107.350
H5	C1	H6	109.828	H7	C2	H8	109.348

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.055
2	C	0.003
3	Br	-0.152
4	Cl	-0.168
5	H	0.099
6	H	0.100
7	H	0.086
8	H	0.087

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

	x	y	z	Total
	0.464	2.914	0.097	2.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.615	2.789	0.532
y	2.789	-40.791	-0.113
z	0.532	-0.113	-43.342

Traceless
	x	y	z
x	-6.549	2.789	0.532
y	2.789	5.188	-0.113
z	0.532	-0.113	1.360

Polar
3z²-r²	2.721
x²-y²	-7.824
xy	2.789
xz	0.532
yz	-0.113

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

	x	y	z
x	9.182	0.292	-0.293
y	0.292	8.024	0.031
z	-0.293	0.031	6.342

<r²> (average value of r²) Å²

<r²>	223.818
(<r²>)^1/2	14.961

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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