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/aug-cc-pVTZ

	hartrees
Energy at 0K	-3110.080879
Energy at 298.15K
HF Energy	-3110.080879
Nuclear repulsion energy	289.000789

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/aug-cc-pVTZ

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'	3265	2973	12.69	24.97	0.05	0.09
2	A'	3256	2964	2.56	128.78	0.04	0.07
3	A'	1619	1474	1.42	5.56	0.68	0.81
4	A'	1611	1467	7.34	1.50	0.66	0.79
5	A'	1446	1317	1.32	23.22	0.32	0.49
6	A'	1344	1223	65.24	3.62	0.26	0.41
7	A'	1128	1027	1.23	5.03	0.56	0.72
8	A'	794	723	31.18	53.84	0.25	0.40
9	A'	684	623	89.19	14.12	0.23	0.38
10	A'	265	241	0.89	6.98	0.22	0.36
11	A'	211	192	7.53	0.36	0.20	0.33
12	A"	3339	3040	1.23	4.21	0.75	0.86
13	A"	3313	3016	0.38	67.82	0.75	0.86
14	A"	1402	1276	0.01	2.66	0.75	0.86
15	A"	1226	1116	1.11	0.02	0.75	0.86
16	A"	1064	969	0.19	0.96	0.75	0.86
17	A"	822	748	2.17	0.00	0.75	0.86
18	A"	117	107	7.05	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13452.2 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 12246.9 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/aug-cc-pVTZ

A	B	C
0.97273	0.03271	0.03202

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.639	0.000
C2	1.237	-0.227	0.000
Br3	-1.590	-0.494	0.000
Cl4	2.693	0.824	0.000
H5	-0.062	1.251	0.882
H6	-0.062	1.251	-0.882
H7	1.293	-0.843	0.880
H8	1.293	-0.843	-0.880

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5097	1.9526	2.6991	1.0751	1.0751	2.1542	2.1542
C2	1.5097		2.8397	1.7958	2.1558	2.1558	1.0757	1.0757
Br3	1.9526	2.8397		4.4814	2.4819	2.4819	3.0345	3.0345
Cl4	2.6991	1.7958	4.4814		2.9233	2.9233	2.3482	2.3482
H5	1.0751	2.1558	2.4819	2.9233		1.7631	2.4934	3.0531
H6	1.0751	2.1558	2.4819	2.9233	1.7631		3.0531	2.4934
H7	2.1542	1.0757	3.0345	2.3482	2.4934	3.0531		1.7606
H8	2.1542	1.0757	3.0345	2.3482	3.0531	2.4934	1.7606

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	109.177	C1	C2	H7	111.761
C1	C2	H8	111.761	C2	C1	Br3	109.542
C2	C1	Cl4	38.933	C2	C1	H6	111.932
Br3	C1	H5	106.486	Br3	C1	H6	106.486
Cl4	C2	H7	107.034	Cl4	C2	H8	107.034
H5	C1	H6	110.169	H7	C2	H8	109.848

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.401
2	C	-0.296
3	Br	-0.154
4	Cl	-0.330
5	H	0.288
6	H	0.288
7	H	0.302
8	H	0.302

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

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

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.609	-2.768	0.000
y	-2.768	-43.888	0.000
z	0.000	0.000	-43.870

Traceless
	x	y	z
x	-7.730	-2.768	0.000
y	-2.768	3.851	0.000
z	0.000	0.000	3.878

Polar
3z²-r²	7.757
x²-y²	-7.721
xy	-2.768
xz	0.000
yz	0.000

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

	x	y	z
x	11.668	1.734	0.000
y	1.734	8.264	0.000
z	0.000	0.000	7.177

<r²> (average value of r²) Å²

<r²>	283.839
(<r²>)^1/2	16.848

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-3110.077390
Energy at 298.15K
HF Energy	-3110.077390
Nuclear repulsion energy	304.124336

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/aug-cc-pVTZ

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	3314	3017	2.43	28.73	0.75	0.86
2	A	3295	3000	1.36	69.11	0.75	0.85
3	A	3246	2955	22.05	179.19	0.03	0.06
4	A	3228	2939	8.59	65.65	0.26	0.41
5	A	1603	1459	2.39	4.25	0.72	0.83
6	A	1592	1450	8.91	6.49	0.71	0.83
7	A	1456	1326	27.00	1.40	0.17	0.29
8	A	1414	1288	70.56	5.78	0.36	0.53
9	A	1319	1201	1.20	4.19	0.68	0.81
10	A	1243	1131	0.74	1.10	0.63	0.77
11	A	1115	1015	1.59	1.73	0.54	0.70
12	A	1009	919	10.38	3.57	0.23	0.37
13	A	950	864	19.11	1.42	0.71	0.83
14	A	719	654	32.31	13.18	0.31	0.48
15	A	612	557	19.19	25.75	0.15	0.26
16	A	412	375	9.43	1.98	0.66	0.80
17	A	258	235	1.45	1.30	0.20	0.34
18	A	103	94	0.77	1.10	0.62	0.77

Unscaled Zero Point Vibrational Energy (zpe) 13443.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 12239.0 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 HF/aug-cc-pVTZ

A	B	C
0.30379	0.04836	0.04355

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.082	-0.388
C2	1.281	0.888	0.408
Br3	-1.368	-0.222	0.036
Cl4	2.196	-0.565	-0.086
H5	-0.414	2.044	-0.156
H6	0.189	1.007	-1.447
H7	1.934	1.730	0.238
H8	1.081	0.796	1.461

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5096	1.9464	2.7516	1.0778	1.0756	2.1220	2.1551
C2	1.5096		2.8962	1.7873	2.1276	2.1551	1.0792	1.0762
Br3	1.9464	2.8962		3.5827	2.4662	2.4770	3.8415	3.0113
Cl4	2.7516	1.7873	3.5827		3.6915	2.8896	2.3330	2.3433
H5	1.0778	2.1276	2.4662	3.6915		1.7624	2.4017	2.5316
H6	1.0756	2.1551	2.4770	2.8896	1.7624		2.5307	3.0490
H7	2.1220	1.0792	3.8415	2.3330	2.4017	2.5307		1.7598
H8	2.1551	1.0762	3.0113	2.3433	2.5316	3.0490	1.7598

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	112.878	C1	C2	H7	108.971
C1	C2	H8	111.810	C2	C1	Br3	113.257
C2	C1	Cl4	36.759	C2	C1	H6	111.848
Br3	C1	H5	105.651	Br3	C1	H6	106.506
Cl4	C2	H7	106.318	Cl4	C2	H8	107.211
H5	C1	H6	109.852	H7	C2	H8	109.469

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.425
2	C	-0.318
3	Br	-0.127
4	Cl	-0.295
5	H	0.270
6	H	0.300
7	H	0.279
8	H	0.315

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

	x	y	z	Total
	0.433	2.919	0.103	2.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.903	2.841	0.573
y	2.841	-40.865	-0.110
z	0.573	-0.110	-43.487

Traceless
	x	y	z
x	-6.726	2.841	0.573
y	2.841	5.330	-0.110
z	0.573	-0.110	1.397

Polar
3z²-r²	2.794
x²-y²	-8.037
xy	2.841
xz	0.573
yz	-0.110

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

	x	y	z
x	10.140	0.203	-0.231
y	0.203	8.746	0.028
z	-0.231	0.028	7.348

<r²> (average value of r²) Å²

<r²>	224.321
(<r²>)^1/2	14.977

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

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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