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/LANL2DZ

	hartrees
Energy at 0K	-105.665430
Energy at 298.15K
HF Energy	-105.665430
Nuclear repulsion energy	86.711426

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/LANL2DZ

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'	3346	3011	17.84	36.65	0.07	0.12
2	A'	3339	3005	3.96	193.36	0.05	0.10
3	A'	1645	1480	1.03	15.14	0.73	0.84
4	A'	1634	1470	11.71	2.33	0.67	0.80
5	A'	1458	1312	1.83	38.01	0.44	0.62
6	A'	1378	1240	73.55	5.08	0.54	0.70
7	A'	1156	1041	1.75	24.84	0.75	0.85
8	A'	726	653	20.95	92.77	0.31	0.47
9	A'	623	561	115.04	7.89	0.35	0.52
10	A'	248	223	1.69	16.65	0.38	0.55
11	A'	204	184	11.07	0.82	0.51	0.68
12	A"	3441	3097	8.44	1.27	0.75	0.86
13	A"	3423	3080	0.04	99.21	0.75	0.86
14	A"	1413	1272	0.03	13.94	0.75	0.86
15	A"	1233	1109	0.97	0.38	0.75	0.86
16	A"	1072	965	0.61	13.54	0.75	0.86
17	A"	854	769	5.38	0.20	0.75	0.86
18	A"	112	101	10.84	0.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13651.9 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 12285.4 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/LANL2DZ

A	B	C
0.94899	0.03095	0.03031

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.654	0.000
C2	1.253	-0.195	0.000
Br3	-1.616	-0.567	0.000
Cl4	2.737	0.951	0.000
H5	-0.092	1.256	0.885
H6	-0.092	1.256	-0.885
H7	1.351	-0.795	0.885
H8	1.351	-0.795	-0.885

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5145	2.0259	2.7532	1.0738	1.0738	2.1704	2.1704
C2	1.5145		2.8937	1.8751	2.1679	2.1679	1.0735	1.0735
Br3	2.0259	2.8937		4.6105	2.5353	2.5353	3.1052	3.1052
Cl4	2.7532	1.8751	4.6105		2.9801	2.9801	2.3985	2.3985
H5	1.0738	2.1679	2.5353	2.9801		1.7698	2.5078	3.0696
H6	1.0738	2.1679	2.5353	2.9801	1.7698		3.0696	2.5078
H7	2.1704	1.0735	3.1052	2.3985	2.5078	3.0696		1.7703
H8	2.1704	1.0735	3.1052	2.3985	3.0696	2.5078	1.7703

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	108.164	C1	C2	H7	112.883
C1	C2	H8	112.883	C2	C1	Br3	108.781
C2	C1	Cl4	40.325	C2	C1	H6	112.664
Br3	C1	H5	105.608	Br3	C1	H6	105.608
Cl4	C2	H7	105.625	Cl4	C2	H8	105.625
H5	C1	H6	110.990	H7	C2	H8	111.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	C	-0.356
3	Br	-0.051
4	Cl	-0.139
5	H	0.260
6	H	0.260
7	H	0.249
8	H	0.249

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

	x	y	z	Total
	-0.301	-0.235	0.000	0.382
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.599	-4.762	0.000
y	-4.762	-40.591	0.000
z	0.000	0.000	-39.860

Traceless
	x	y	z
x	-11.373	-4.762	0.000
y	-4.762	5.138	0.000
z	0.000	0.000	6.235

Polar
3z²-r²	12.470
x²-y²	-11.007
xy	-4.762
xz	0.000
yz	0.000

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

	x	y	z
x	9.135	3.445	0.000
y	3.445	5.513	0.000
z	0.000	0.000	3.125

<r²> (average value of r²) Å²

<r²>	130.251
(<r²>)^1/2	11.413

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-105.661321
Energy at 298.15K
HF Energy	-105.661321
Nuclear repulsion energy	87.664215

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/LANL2DZ

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	3409	3067	8.47	28.23	0.75	0.86
2	A	3399	3058	0.96	103.83	0.74	0.85
3	A	3319	2987	39.60	271.79	0.02	0.04
4	A	3308	2977	6.95	48.16	0.62	0.76
5	A	1625	1463	4.45	11.32	0.75	0.86
6	A	1614	1453	8.13	15.41	0.73	0.84
7	A	1471	1323	31.41	3.94	0.48	0.65
8	A	1438	1294	69.22	5.57	0.54	0.70
9	A	1325	1192	1.37	21.60	0.75	0.86
10	A	1253	1128	1.47	7.91	0.74	0.85
11	A	1141	1026	2.16	6.38	0.67	0.80
12	A	1026	924	9.35	11.33	0.45	0.62
13	A	965	868	25.95	2.19	0.69	0.82
14	A	655	589	44.13	31.03	0.46	0.63
15	A	565	508	22.07	40.38	0.25	0.40
16	A	401	361	14.12	7.80	0.73	0.84
17	A	257	231	2.16	3.24	0.49	0.65
18	A	97	87	1.40	4.42	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 13633.3 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 12268.6 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/LANL2DZ

A	B	C
0.28725	0.04631	0.04164

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.036	1.113	-0.406
C2	1.289	0.927	0.425
Br3	-1.400	-0.228	0.036
Cl4	2.246	-0.583	-0.086
H5	-0.408	2.072	-0.197
H6	0.222	1.007	-1.459
H7	1.964	1.752	0.267
H8	1.082	0.808	1.472

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5149	2.0135	2.8037	1.0772	1.0745	2.1391	2.1713
C2	1.5149		2.9522	1.8594	2.1396	2.1668	1.0770	1.0741
Br3	2.0135	2.9522		3.6649	2.5149	2.5278	3.9095	3.0488
Cl4	2.8037	1.8594	3.6649		3.7555	2.9172	2.3783	2.3912
H5	1.0772	2.1396	2.5149	3.7555		1.7669	2.4379	2.5701
H6	1.0745	2.1668	2.5278	2.9172	1.7669		2.5626	3.0614
H7	2.1391	1.0770	3.9095	2.3783	2.4379	2.5626		1.7665
H8	2.1713	1.0741	3.0488	2.3912	2.5701	3.0614	1.7665

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	111.982	C1	C2	H7	110.096
C1	C2	H8	112.894	C2	C1	Br3	112.821
C2	C1	Cl4	37.950	C2	C1	H6	112.496
Br3	C1	H5	104.823	Br3	C1	H6	105.837
Cl4	C2	H7	105.031	Cl4	C2	H8	106.082
H5	C1	H6	110.403	H7	C2	H8	110.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.483
2	C	-0.363
3	Br	-0.033
4	Cl	-0.120
5	H	0.244
6	H	0.263
7	H	0.239
8	H	0.252

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

	x	y	z	Total
	0.290	3.811	0.223	3.829
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.873	3.912	0.802
y	3.912	-37.080	-0.157
z	0.802	-0.157	-39.353

Traceless
	x	y	z
x	-8.657	3.912	0.802
y	3.912	6.033	-0.157
z	0.802	-0.157	2.623

Polar
3z²-r²	5.247
x²-y²	-9.793
xy	3.912
xz	0.802
yz	-0.157

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

	x	y	z
x	6.920	0.734	-0.813
y	0.734	6.400	0.005
z	-0.813	0.005	3.506

<r²> (average value of r²) Å²

<r²>	120.816
(<r²>)^1/2	10.992

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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