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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-3112.271605
Energy at 298.15K
HF Energy	-3112.271605
Nuclear repulsion energy	286.103971

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 PBEPBE/cc-pVDZ

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'	3039	3021	6.63	46.41	0.05	0.09
2	A'	3026	3008	3.20	147.55	0.05	0.10
3	A'	1415	1407	0.41	14.43	0.72	0.84
4	A'	1408	1400	4.77	1.26	0.70	0.83
5	A'	1240	1233	1.15	17.01	0.66	0.79
6	A'	1155	1149	36.33	2.02	0.51	0.68
7	A'	1054	1048	0.95	8.81	0.74	0.85
8	A'	710	706	30.74	51.78	0.29	0.45
9	A'	619	615	58.77	14.87	0.26	0.41
10	A'	240	239	0.85	4.71	0.37	0.54
11	A'	186	185	7.51	0.21	0.40	0.57
12	A"	3118	3100	1.39	9.98	0.75	0.86
13	A"	3090	3072	0.63	102.05	0.75	0.86
14	A"	1230	1223	0.02	5.42	0.75	0.86
15	A"	1062	1056	2.35	0.16	0.75	0.86
16	A"	924	919	0.19	8.32	0.75	0.86
17	A"	745	740	4.56	0.04	0.75	0.86
18	A"	109	108	4.78	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12184.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12114.0 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 PBEPBE/cc-pVDZ

A	B	C
0.94199	0.03218	0.03150

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	1.241	-0.222	0.000
Br3	-1.600	-0.508	0.000
Cl4	2.711	0.845	0.000
H5	-0.068	1.279	0.905
H6	-0.068	1.279	-0.905
H7	1.298	-0.858	0.903
H8	1.298	-0.858	-0.903

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5158	1.9739	2.7184	1.1049	1.1049	2.1841	2.1841
C2	1.5158		2.8549	1.8172	2.1871	2.1871	1.1057	1.1057
Br3	1.9739	2.8549		4.5185	2.5215	2.5215	3.0560	3.0560
Cl4	2.7184	1.8172	4.5185		2.9545	2.9545	2.3898	2.3898
H5	1.1049	2.1871	2.5215	2.9545		1.8101	2.5357	3.1144
H6	1.1049	2.1871	2.5215	2.9545	1.8101		3.1144	2.5357
H7	2.1841	1.1057	3.0560	2.3898	2.5357	3.1144		1.8064
H8	2.1841	1.1057	3.0560	2.3898	3.1144	2.5357	1.8064

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	108.961	C1	C2	H7	111.891
C1	C2	H8	111.891	C2	C1	Br3	109.083
C2	C1	Cl4	39.213	C2	C1	H6	112.192
Br3	C1	H5	106.527	Br3	C1	H6	106.527
Cl4	C2	H7	107.170	Cl4	C2	H8	107.170
H5	C1	H6	109.997	H7	C2	H8	109.533

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.104
2	C	-0.072
3	Br	-0.090
4	Cl	-0.115
5	H	0.096
6	H	0.096
7	H	0.095
8	H	0.095

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

	x	y	z	Total
	-0.108	-0.047	0.000	0.118
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.133	-1.989	0.000
y	-1.989	-43.002	0.000
z	0.000	0.000	-43.235

Traceless
	x	y	z
x	-6.015	-1.989	0.000
y	-1.989	3.182	0.000
z	0.000	0.000	2.833

Polar
3z²-r²	5.666
x²-y²	-6.131
xy	-1.989
xz	0.000
yz	0.000

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

	x	y	z
x	10.577	2.117	0.000
y	2.117	6.436	0.000
z	0.000	0.000	4.958

<r²> (average value of r²) Å²

<r²>	287.357
(<r²>)^1/2	16.952

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-3112.268983
Energy at 298.15K
HF Energy	-3112.268983
Nuclear repulsion energy	301.862489

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 PBEPBE/cc-pVDZ

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	3094	3076	1.45	50.28	0.75	0.86
2	A	3070	3052	1.41	99.35	0.75	0.86
3	A	3018	3001	10.72	188.33	0.03	0.07
4	A	2997	2980	8.96	134.12	0.19	0.32
5	A	1388	1380	2.35	5.73	0.71	0.83
6	A	1380	1372	9.77	14.46	0.75	0.86
7	A	1265	1258	20.61	4.45	0.75	0.86
8	A	1222	1215	49.71	1.88	0.59	0.74
9	A	1155	1149	3.75	15.72	0.75	0.85
10	A	1089	1082	1.20	6.12	0.75	0.85
11	A	1016	1011	2.74	3.46	0.63	0.77
12	A	895	889	9.11	7.39	0.49	0.66
13	A	830	825	22.81	1.35	0.75	0.86
14	A	656	653	20.78	8.14	0.39	0.56
15	A	558	555	11.86	13.05	0.19	0.32
16	A	375	373	7.92	3.00	0.73	0.84
17	A	237	236	1.22	1.69	0.46	0.63
18	A	95	95	0.42	1.79	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12170.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12099.4 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 PBEPBE/cc-pVDZ

A	B	C
0.29061	0.04843	0.04332

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.111	-0.381
C2	1.294	0.908	0.399
Br3	-1.368	-0.227	0.036
Cl4	2.189	-0.583	-0.086
H5	-0.431	2.093	-0.121
H6	0.178	1.056	-1.472
H7	1.974	1.763	0.204
H8	1.105	0.836	1.487

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5142	1.9671	2.7747	1.1075	1.1054	2.1489	2.1815
C2	1.5142		2.9166	1.8060	2.1562	2.1834	1.1095	1.1064
Br3	1.9671	2.9166		3.5770	2.5066	2.5120	3.8935	3.0582
Cl4	2.7747	1.8060	3.5770		3.7454	2.9412	2.3733	2.3797
H5	1.1075	2.1562	2.5066	3.7454		1.8091	2.4501	2.5543
H6	1.1054	2.1834	2.5120	2.9412	1.8091		2.5566	3.1085
H7	2.1489	1.1095	3.8935	2.3733	2.4501	2.5566		1.8053
H8	2.1815	1.1064	3.0582	2.3797	2.5543	3.1085	1.8053

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	113.093	C1	C2	H7	109.008
C1	C2	H8	111.760	C2	C1	Br3	113.178
C2	C1	Cl4	36.777	C2	C1	H6	111.976
Br3	C1	H5	105.807	Br3	C1	H6	106.275
Cl4	C2	H7	106.529	Cl4	C2	H8	107.137
H5	C1	H6	109.675	H7	C2	H8	109.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	C	-0.073
3	Br	-0.082
4	Cl	-0.106
5	H	0.089
6	H	0.096
7	H	0.089
8	H	0.094

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

	x	y	z	Total
	0.316	2.531	0.106	2.553
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.833	2.629	0.353
y	2.629	-40.257	-0.089
z	0.353	-0.089	-42.875

Traceless
	x	y	z
x	-5.267	2.629	0.353
y	2.629	4.596	-0.089
z	0.353	-0.089	0.671

Polar
3z²-r²	1.341
x²-y²	-6.575
xy	2.629
xz	0.353
yz	-0.089

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

	x	y	z
x	8.375	0.314	-0.231
y	0.314	7.308	0.048
z	-0.231	0.048	5.279

<r²> (average value of r²) Å²

<r²>	225.092
(<r²>)^1/2	15.003

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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