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 PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-3112.327844
Energy at 298.15K
HF Energy	-3112.327844
Nuclear repulsion energy	286.154812

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 PBEPBEultrafine/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'	3048	3013	6.97	32.93	0.05	0.09
2	A'	3035	3000	2.35	161.06	0.05	0.10
3	A'	1442	1425	2.25	8.95	0.75	0.86
4	A'	1437	1421	4.73	3.53	0.74	0.85
5	A'	1273	1258	2.17	19.97	0.60	0.75
6	A'	1191	1178	41.74	3.09	0.47	0.64
7	A'	1049	1037	1.05	11.35	0.71	0.83
8	A'	701	693	30.86	69.05	0.31	0.47
9	A'	612	605	62.27	17.53	0.28	0.44
10	A'	238	235	1.01	4.86	0.39	0.56
11	A'	185	183	8.37	0.22	0.43	0.61
12	A"	3122	3086	0.95	8.11	0.75	0.86
13	A"	3094	3059	0.55	95.04	0.75	0.86
14	A"	1251	1237	0.03	6.44	0.75	0.86
15	A"	1088	1075	2.92	0.11	0.75	0.86
16	A"	941	930	0.28	5.18	0.75	0.86
17	A"	753	744	3.52	0.03	0.75	0.86
18	A"	110	109	5.28	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12284.4 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12144.4 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 PBEPBEultrafine/TZVP

A	B	C
0.94904	0.03215	0.03147

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.650	0.000
C2	1.238	-0.215	0.000
Br3	-1.597	-0.519	0.000
Cl4	2.707	0.864	0.000
H5	-0.073	1.270	0.898
H6	-0.073	1.270	-0.898
H7	1.301	-0.841	0.896
H8	1.301	-0.841	-0.896

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5101	1.9790	2.7158	1.0944	1.0944	2.1722	2.1722
C2	1.5101		2.8515	1.8233	2.1752	2.1752	1.0952	1.0952
Br3	1.9790	2.8515		4.5214	2.5166	2.5166	3.0508	3.0508
Cl4	2.7158	1.8233	4.5214		2.9495	2.9495	2.3855	2.3855
H5	1.0944	2.1752	2.5166	2.9495		1.7965	2.5191	3.0930
H6	1.0944	2.1752	2.5166	2.9495	1.7965		3.0930	2.5191
H7	2.1722	1.0952	3.0508	2.3855	2.5191	3.0930		1.7928
H8	2.1722	1.0952	3.0508	2.3855	3.0930	2.5191	1.7928

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	108.759	C1	C2	H7	111.992
C1	C2	H8	111.992	C2	C1	Br3	108.882
C2	C1	Cl4	39.471	C2	C1	H6	112.288
Br3	C1	H5	106.344	Br3	C1	H6	106.344
Cl4	C2	H7	106.989	Cl4	C2	H8	106.989
H5	C1	H6	110.330	H7	C2	H8	109.862

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.222
2	C	-0.243
3	Br	-0.122
4	Cl	-0.114
5	H	0.172
6	H	0.172
7	H	0.178
8	H	0.178

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

	x	y	z	Total
	-0.082	-0.037	0.000	0.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.246	-2.225	0.000
y	-2.225	-43.655	0.000
z	0.000	0.000	-43.791

Traceless
	x	y	z
x	-6.522	-2.225	0.000
y	-2.225	3.363	0.000
z	0.000	0.000	3.159

Polar
3z²-r²	6.318
x²-y²	-6.590
xy	-2.225
xz	0.000
yz	0.000

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

	x	y	z
x	11.518	2.261	0.000
y	2.261	7.143	0.000
z	0.000	0.000	5.691

<r²> (average value of r²) Å²

<r²>	287.954
(<r²>)^1/2	16.969

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-3112.324733
Energy at 298.15K
HF Energy	-3112.324733
Nuclear repulsion energy	301.518363

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 PBEPBEultrafine/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	3095	3060	1.44	42.40	0.75	0.86
2	A	3071	3036	1.37	94.34	0.75	0.86
3	A	3023	2989	10.40	195.67	0.04	0.07
4	A	3003	2969	9.07	145.25	0.18	0.30
5	A	1417	1401	3.72	6.66	0.75	0.86
6	A	1410	1394	11.50	12.72	0.74	0.85
7	A	1292	1277	22.10	5.82	0.75	0.86
8	A	1250	1235	51.52	2.36	0.57	0.72
9	A	1169	1156	3.34	15.01	0.75	0.86
10	A	1106	1094	1.81	4.93	0.74	0.85
11	A	1018	1007	2.16	3.02	0.55	0.71
12	A	903	893	8.61	5.95	0.34	0.50
13	A	840	831	23.78	1.82	0.75	0.86
14	A	649	642	21.65	9.46	0.46	0.63
15	A	551	545	11.78	14.00	0.23	0.37
16	A	373	369	8.44	2.53	0.74	0.85
17	A	237	234	1.26	1.62	0.47	0.64
18	A	94	93	0.49	1.82	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12250.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12111.0 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 PBEPBEultrafine/TZVP

A	B	C
0.29258	0.04806	0.04306

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	1.107	-0.383
C2	1.289	0.908	0.402
Br3	-1.373	-0.227	0.035
Cl4	2.201	-0.580	-0.085
H5	-0.424	2.080	-0.132
H6	0.185	1.043	-1.464
H7	1.962	1.757	0.215
H8	1.097	0.828	1.478

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5084	1.9715	2.7754	1.0976	1.0951	2.1362	2.1697
C2	1.5084		2.9173	1.8112	2.1434	2.1720	1.0995	1.0961
Br3	1.9715	2.9173		3.5935	2.5004	2.5080	3.8847	3.0487
Cl4	2.7754	1.8112	3.5935		3.7370	2.9322	2.3683	2.3761
H5	1.0976	2.1434	2.5004	3.7370		1.7941	2.4320	2.5435
H6	1.0951	2.1720	2.5080	2.9322	1.7941		2.5461	3.0870
H7	2.1362	1.0995	3.8847	2.3683	2.4320	2.5461		1.7907
H8	2.1697	1.0961	3.0487	2.3761	2.5435	3.0870	1.7907

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	113.138	C1	C2	H7	108.983
C1	C2	H8	111.855	C2	C1	Br3	113.260
C2	C1	Cl4	36.876	C2	C1	H6	112.101
Br3	C1	H5	105.556	Br3	C1	H6	106.192
Cl4	C2	H7	106.323	Cl4	C2	H8	107.052
H5	C1	H6	109.810	H7	C2	H8	109.291

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.225
2	C	-0.238
3	Br	-0.110
4	Cl	-0.102
5	H	0.160
6	H	0.172
7	H	0.166
8	H	0.177

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

	x	y	z	Total
	0.362	2.690	0.112	2.716
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.877	2.783	0.398
y	2.783	-40.678	-0.099
z	0.398	-0.099	-43.434

Traceless
	x	y	z
x	-5.821	2.783	0.398
y	2.783	4.978	-0.099
z	0.398	-0.099	0.843

Polar
3z²-r²	1.686
x²-y²	-7.199
xy	2.783
xz	0.398
yz	-0.099

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

	x	y	z
x	9.289	0.399	-0.254
y	0.399	8.025	0.016
z	-0.254	0.016	5.968

<r²> (average value of r²) Å²

<r²>	226.473
(<r²>)^1/2	15.049

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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