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/TZVP

	hartrees
Energy at 0K	-3110.013130
Energy at 298.15K
HF Energy	-3110.013130
Nuclear repulsion energy	288.264289

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/TZVP

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'	3279	2979	14.02	25.21	0.08	0.15
2	A'	3271	2972	2.48	143.30	0.08	0.14
3	A'	1621	1473	0.75	10.85	0.72	0.84
4	A'	1613	1466	6.83	1.57	0.73	0.84
5	A'	1456	1323	2.11	19.87	0.52	0.69
6	A'	1352	1229	83.09	2.92	0.43	0.60
7	A'	1129	1026	1.39	8.61	0.74	0.85
8	A'	795	723	35.32	55.35	0.32	0.49
9	A'	681	619	92.94	13.45	0.31	0.47
10	A'	264	240	1.06	7.04	0.35	0.52
11	A'	211	191	8.58	0.27	0.40	0.57
12	A"	3356	3049	2.32	5.10	0.75	0.86
13	A"	3331	3027	0.59	92.34	0.75	0.86
14	A"	1404	1276	0.01	8.00	0.75	0.86
15	A"	1230	1118	2.00	0.06	0.75	0.86
16	A"	1065	968	0.43	4.31	0.75	0.86
17	A"	826	750	2.11	0.02	0.75	0.86
18	A"	118	107	7.79	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13500.6 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 12266.6 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/TZVP

A	B	C
0.96981	0.03253	0.03185

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.237	-0.225	0.000
Br3	-1.593	-0.500	0.000
Cl4	2.699	0.833	0.000
H5	-0.063	1.252	0.883
H6	-0.063	1.252	-0.883
H7	1.294	-0.840	0.881
H8	1.294	-0.840	-0.881

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5099	1.9594	2.7055	1.0756	1.0756	2.1550	2.1550
C2	1.5099		2.8434	1.8046	2.1568	2.1568	1.0762	1.0762
Br3	1.9594	2.8434		4.4941	2.4880	2.4880	3.0377	3.0377
Cl4	2.7055	1.8046	4.4941		2.9296	2.9296	2.3557	2.3557
H5	1.0756	2.1568	2.4880	2.9296		1.7653	2.4938	3.0547
H6	1.0756	2.1568	2.4880	2.9296	1.7653		3.0547	2.4938
H7	2.1550	1.0762	3.0377	2.3557	2.4938	3.0547		1.7628
H8	2.1550	1.0762	3.0377	2.3557	3.0547	2.4938	1.7628

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	109.102	C1	C2	H7	111.783
C1	C2	H8	111.783	C2	C1	Br3	109.402
C2	C1	Cl4	39.071	C2	C1	H6	111.967
Br3	C1	H5	106.454	Br3	C1	H6	106.454
Cl4	C2	H7	106.982	Cl4	C2	H8	106.982
H5	C1	H6	110.292	H7	C2	H8	109.972

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.052
2	C	-0.047
3	Br	-0.196
4	Cl	-0.195
5	H	0.122
6	H	0.122
7	H	0.123
8	H	0.123

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

	x	y	z	Total
	-0.050	-0.020	0.000	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.079	-2.914	0.000
y	-2.914	-43.816	0.000
z	0.000	0.000	-43.815

Traceless
	x	y	z
x	-8.264	-2.914	0.000
y	-2.914	4.131	0.000
z	0.000	0.000	4.133

Polar
3z²-r²	8.266
x²-y²	-8.263
xy	-2.914
xz	0.000
yz	0.000

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

	x	y	z
x	10.172	2.205	0.000
y	2.205	6.611	0.000
z	0.000	0.000	5.236

<r²> (average value of r²) Å²

<r²>	285.238
(<r²>)^1/2	16.889

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-3110.009432
Energy at 298.15K
HF Energy	-3110.009432
Nuclear repulsion energy	303.242805

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/TZVP

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	3330	3026	3.09	32.96	0.75	0.86
2	A	3313	3010	1.82	89.11	0.75	0.85
3	A	3259	2961	23.23	183.39	0.04	0.08
4	A	3242	2946	8.85	75.19	0.31	0.47
5	A	1605	1458	1.35	7.00	0.69	0.82
6	A	1594	1448	8.54	12.27	0.72	0.84
7	A	1465	1331	36.58	2.34	0.68	0.81
8	A	1420	1291	83.69	2.84	0.47	0.64
9	A	1322	1202	2.59	10.62	0.74	0.85
10	A	1245	1131	1.97	3.81	0.72	0.84
11	A	1116	1014	1.32	3.04	0.70	0.82
12	A	1009	917	10.58	5.31	0.39	0.56
13	A	950	863	21.62	2.22	0.73	0.85
14	A	720	654	35.79	16.04	0.47	0.64
15	A	609	553	22.36	23.91	0.25	0.39
16	A	412	374	10.03	2.80	0.71	0.83
17	A	258	234	1.42	1.42	0.45	0.62
18	A	103	94	0.90	1.98	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 13485.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 12253.0 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/TZVP

A	B	C
0.30253	0.04803	0.04326

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	1.084	-0.390
C2	1.280	0.891	0.409
Br3	-1.373	-0.223	0.036
Cl4	2.205	-0.566	-0.086
H5	-0.413	2.046	-0.159
H6	0.193	1.006	-1.449
H7	1.932	1.735	0.241
H8	1.078	0.797	1.463

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5097	1.9527	2.7594	1.0784	1.0762	2.1216	2.1558
C2	1.5097		2.9017	1.7958	2.1271	2.1562	1.0797	1.0767
Br3	1.9527	2.9017		3.5965	2.4718	2.4830	3.8471	3.0138
Cl4	2.7594	1.7958	3.5965		3.6994	2.8948	2.3402	2.3509
H5	1.0784	2.1271	2.4718	3.6994		1.7641	2.3994	2.5329
H6	1.0762	2.1562	2.4830	2.8948	1.7641		2.5323	3.0504
H7	2.1216	1.0797	3.8471	2.3402	2.3994	2.5323		1.7616
H8	2.1558	1.0767	3.0138	2.3509	2.5329	3.0504	1.7616

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	112.903	C1	C2	H7	108.910
C1	C2	H8	111.839	C2	C1	Br3	113.254
C2	C1	Cl4	36.834	C2	C1	H6	111.898
Br3	C1	H5	105.615	Br3	C1	H6	106.505
Cl4	C2	H7	106.263	Cl4	C2	H8	107.187
H5	C1	H6	109.918	H7	C2	H8	109.556

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.061
2	C	-0.050
3	Br	-0.180
4	Cl	-0.181
5	H	0.113
6	H	0.123
7	H	0.113
8	H	0.124

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

	x	y	z	Total
	0.408	3.090	0.123	3.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.979	3.037	0.561
y	3.037	-40.779	-0.126
z	0.561	-0.126	-43.385

Traceless
	x	y	z
x	-6.897	3.037	0.561
y	3.037	5.402	-0.126
z	0.561	-0.126	1.495

Polar
3z²-r²	2.989
x²-y²	-8.200
xy	3.037
xz	0.561
yz	-0.126

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

	x	y	z
x	8.384	0.415	-0.401
y	0.415	7.435	0.015
z	-0.401	0.015	5.473

<r²> (average value of r²) Å²

<r²>	225.550
(<r²>)^1/2	15.018

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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