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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-3109.777705
Energy at 298.15K
HF Energy	-3109.611227
Nuclear repulsion energy	287.537076

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 B2PLYP/6-31G*

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'	3166	3005	7.86	29.32	0.08	0.15
2	A'	3154	2994	2.93	112.99	0.09	0.16
3	A'	1538	1460	1.68	13.72	0.75	0.86
4	A'	1534	1456	4.86	4.25	0.74	0.85
5	A'	1363	1294	3.63	13.82	0.55	0.71
6	A'	1261	1197	48.29	2.86	0.44	0.61
7	A'	1086	1031	1.28	8.31	0.75	0.86
8	A'	756	718	30.43	47.76	0.30	0.46
9	A'	647	614	56.98	12.11	0.26	0.41
10	A'	251	238	0.89	5.26	0.33	0.50
11	A'	197	187	7.67	0.20	0.29	0.45
12	A"	3242	3078	1.96	10.81	0.75	0.86
13	A"	3217	3053	0.76	84.52	0.75	0.86
14	A"	1326	1258	0.07	9.74	0.75	0.86
15	A"	1157	1099	2.30	0.41	0.75	0.86
16	A"	998	947	0.15	8.50	0.75	0.86
17	A"	782	742	3.47	0.04	0.75	0.86
18	A"	114	108	6.03	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12894.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12239.1 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 B2PLYP/6-31G*

A	B	C
0.95422	0.03246	0.03177

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.656	0.000
C2	1.234	-0.221	0.000
Br3	-1.595	-0.499	0.000
Cl4	2.706	0.823	0.000
H5	-0.063	1.274	0.892
H6	-0.063	1.274	-0.892
H7	1.276	-0.848	0.889
H8	1.276	-0.848	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5135	1.9690	2.7109	1.0874	1.0874	2.1628	2.1628
C2	1.5135		2.8424	1.8044	2.1710	2.1710	1.0886	1.0886
Br3	1.9690	2.8424		4.4992	2.5070	2.5070	3.0252	3.0252
Cl4	2.7109	1.8044	4.4992		2.9441	2.9441	2.3721	2.3721
H5	1.0874	2.1710	2.5070	2.9441		1.7848	2.5089	3.0769
H6	1.0874	2.1710	2.5070	2.9441	1.7848		3.0769	2.5089
H7	2.1628	1.0886	3.0252	2.3721	2.5089	3.0769		1.7778
H8	2.1628	1.0886	3.0252	2.3721	3.0769	2.5089	1.7778

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	109.268	C1	C2	H7	111.400
C1	C2	H8	111.400	C2	C1	Br3	108.709
C2	C1	Cl4	38.928	C2	C1	H6	112.131
Br3	C1	H5	106.628	Br3	C1	H6	106.628
Cl4	C2	H7	107.569	Cl4	C2	H8	107.569
H5	C1	H6	110.296	H7	C2	H8	109.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.296
2	C	-0.372
3	Br	-0.133
4	Cl	-0.072
5	H	0.217
6	H	0.217
7	H	0.220
8	H	0.220

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

	x	y	z	Total
	-0.149	-0.037	0.000	0.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.449	-2.341	-0.007
y	-2.341	-43.227	-0.002
z	-0.007	-0.002	-43.428

Traceless
	x	y	z
x	-7.122	-2.341	-0.007
y	-2.341	3.712	-0.002
z	-0.007	-0.002	3.410

Polar
3z²-r²	6.819
x²-y²	-7.222
xy	-2.341
xz	-0.007
yz	-0.002

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

	x	y	z
x	9.831	1.985	-0.000
y	1.985	6.257	-0.000
z	-0.000	-0.000	5.074

<r²> (average value of r²) Å²

<r²>	285.385
(<r²>)^1/2	16.893

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-3109.774846
Energy at 298.15K
HF Energy	-3109.608126
Nuclear repulsion energy	304.184809

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 B2PLYP/6-31G*

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	3220	3056	1.97	42.25	0.75	0.86
2	A	3197	3034	1.87	80.78	0.75	0.86
3	A	3145	2985	11.29	131.66	0.06	0.11
4	A	3126	2967	9.87	102.64	0.22	0.36
5	A	1521	1444	1.65	8.10	0.70	0.83
6	A	1513	1436	8.72	16.20	0.75	0.86
7	A	1378	1308	29.01	3.90	0.75	0.86
8	A	1329	1262	51.54	1.65	0.54	0.70
9	A	1241	1178	4.11	17.16	0.75	0.85
10	A	1174	1114	1.64	6.09	0.73	0.84
11	A	1062	1008	1.53	3.91	0.75	0.86
12	A	959	910	8.61	6.38	0.45	0.62
13	A	890	845	19.19	1.53	0.71	0.83
14	A	691	656	20.27	10.34	0.41	0.58
15	A	579	549	12.56	15.82	0.21	0.34
16	A	392	372	8.18	2.66	0.70	0.83
17	A	245	233	1.24	1.07	0.32	0.48
18	A	102	97	0.57	1.30	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12881.1 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12226.8 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 B2PLYP/6-31G*

A	B	C
0.29033	0.04955	0.04420

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.119	-0.383
C2	1.288	0.906	0.403
Br3	-1.353	-0.227	0.036
Cl4	2.161	-0.584	-0.087
H5	-0.425	2.083	-0.124
H6	0.182	1.064	-1.457
H7	1.965	1.744	0.222
H8	1.085	0.830	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5131	1.9623	2.7570	1.0900	1.0879	2.1375	2.1604
C2	1.5131		2.8968	1.7950	2.1439	2.1694	1.0922	1.0891
Br3	1.9623	2.8968		3.5336	2.4939	2.4994	3.8633	3.0192
Cl4	2.7570	1.7950	3.5336		3.7147	2.9167	2.3568	2.3628
H5	1.0900	2.1439	2.4939	3.7147		1.7841	2.4385	2.5276
H6	1.0879	2.1694	2.4994	2.9167	1.7841		2.5420	3.0717
H7	2.1375	1.0922	3.8633	2.3568	2.4385	2.5420		1.7794
H8	2.1604	1.0891	3.0192	2.3628	2.5276	3.0717	1.7794

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	112.622	C1	C2	H7	109.191
C1	C2	H8	111.194	C2	C1	Br3	112.281
C2	C1	Cl4	36.940	C2	C1	H6	111.992
Br3	C1	H5	106.027	Br3	C1	H6	106.502
Cl4	C2	H7	106.896	Cl4	C2	H8	107.480
H5	C1	H6	110.001	H7	C2	H8	109.323

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.301
2	C	-0.369
3	Br	-0.119
4	Cl	-0.060
5	H	0.206
6	H	0.217
7	H	0.207
8	H	0.219

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

	x	y	z	Total
	0.341	2.791	0.118	2.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.581	2.899	0.451
y	2.899	-40.345	-0.114
z	0.451	-0.114	-43.033

Traceless
	x	y	z
x	-5.892	2.899	0.451
y	2.899	4.962	-0.114
z	0.451	-0.114	0.930

Polar
3z²-r²	1.860
x²-y²	-7.236
xy	2.899
xz	0.451
yz	-0.114

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

	x	y	z
x	7.946	0.214	-0.319
y	0.214	7.122	0.082
z	-0.319	0.082	5.253

<r²> (average value of r²) Å²

<r²>	221.490
(<r²>)^1/2	14.883

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

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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