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-pVTZ

	hartrees
Energy at 0K	-3112.389844
Energy at 298.15K
HF Energy	-3112.389844
Nuclear repulsion energy	287.140453

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-pVTZ

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'	3040	3019	6.63	35.82	0.04	0.07
2	A'	3025	3004	2.65	148.30	0.04	0.08
3	A'	1438	1428	3.76	5.01	0.74	0.85
4	A'	1433	1423	3.30	5.50	0.74	0.85
5	A'	1255	1246	1.28	16.03	0.58	0.73
6	A'	1174	1166	32.92	2.90	0.40	0.57
7	A'	1046	1039	0.94	7.29	0.75	0.86
8	A'	708	703	28.96	58.92	0.28	0.44
9	A'	619	614	57.24	17.90	0.24	0.38
10	A'	239	237	0.88	4.22	0.31	0.47
11	A'	184	182	7.42	0.20	0.33	0.49
12	A"	3109	3088	0.99	8.94	0.75	0.86
13	A"	3079	3058	0.51	82.59	0.75	0.86
14	A"	1245	1236	0.02	2.70	0.75	0.86
15	A"	1078	1071	2.21	0.08	0.75	0.86
16	A"	936	930	0.21	3.68	0.75	0.86
17	A"	745	740	3.87	0.02	0.75	0.86
18	A"	107	106	5.12	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12229.1 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 12144.8 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 PBEPBE/cc-pVTZ

A	B	C
0.95131	0.03240	0.03171

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.648	0.000
C2	1.237	-0.218	0.000
Br3	-1.593	-0.512	0.000
Cl4	2.699	0.852	0.000
H5	-0.070	1.270	0.897
H6	-0.070	1.270	-0.897
H7	1.297	-0.846	0.895
H8	1.297	-0.846	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5104	1.9705	2.7066	1.0937	1.0937	2.1712	2.1712
C2	1.5104		2.8458	1.8112	2.1742	2.1742	1.0948	1.0948
Br3	1.9705	2.8458		4.5034	2.5098	2.5098	3.0439	3.0439
Cl4	2.7066	1.8112	4.5034		2.9402	2.9402	2.3766	2.3766
H5	1.0937	2.1742	2.5098	2.9402		1.7939	2.5186	3.0911
H6	1.0937	2.1742	2.5098	2.9402	1.7939		3.0911	2.5186
H7	2.1712	1.0948	3.0439	2.3766	2.5186	3.0911		1.7900
H8	2.1712	1.0948	3.0439	2.3766	3.0911	2.5186	1.7900

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	108.806	C1	C2	H7	111.918
C1	C2	H8	111.918	C2	C1	Br3	108.962
C2	C1	Cl4	39.307	C2	C1	H6	112.230
Br3	C1	H5	106.443	Br3	C1	H6	106.443
Cl4	C2	H7	107.144	Cl4	C2	H8	107.144
H5	C1	H6	110.192	H7	C2	H8	109.677

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.158
2	C	-0.115
3	Br	-0.114
4	Cl	-0.152
5	H	0.134
6	H	0.134
7	H	0.136
8	H	0.136

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

	x	y	z	Total
	-0.036	-0.013	0.000	0.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.854	-2.173	0.000
y	-2.173	-43.561	0.000
z	0.000	0.000	-43.661

Traceless
	x	y	z
x	-6.243	-2.173	0.000
y	-2.173	3.197	0.000
z	0.000	0.000	3.046

Polar
3z²-r²	6.092
x²-y²	-6.293
xy	-2.173
xz	0.000
yz	0.000

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

	x	y	z
x	12.016	2.090	0.000
y	2.090	7.600	0.000
z	0.000	0.000	6.138

<r²> (average value of r²) Å²

<r²>	285.933
(<r²>)^1/2	16.910

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-3112.386944
Energy at 298.15K
HF Energy	-3112.386944
Nuclear repulsion energy	302.722700

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-pVTZ

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	3085	3063	1.51	40.75	0.75	0.86
2	A	3059	3038	1.36	83.82	0.75	0.86
3	A	3016	2996	10.69	182.37	0.04	0.07
4	A	2995	2974	9.37	140.45	0.17	0.29
5	A	1413	1403	5.35	6.72	0.74	0.85
6	A	1407	1397	8.73	8.16	0.75	0.85
7	A	1277	1268	16.77	2.77	0.73	0.84
8	A	1238	1229	44.78	2.68	0.46	0.63
9	A	1161	1153	2.66	9.80	0.73	0.85
10	A	1102	1094	1.10	3.51	0.73	0.85
11	A	1013	1006	2.50	1.96	0.59	0.74
12	A	899	893	8.98	5.43	0.37	0.54
13	A	838	832	21.77	1.42	0.75	0.86
14	A	655	651	19.36	7.57	0.36	0.53
15	A	558	554	10.57	14.22	0.15	0.26
16	A	372	370	7.28	2.16	0.72	0.84
17	A	234	232	1.30	1.58	0.43	0.60
18	A	92	92	0.47	1.49	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 12206.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 12122.4 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-pVTZ

A	B	C
0.29433	0.04852	0.04347

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	1.104	-0.384
C2	1.288	0.902	0.403
Br3	-1.367	-0.226	0.036
Cl4	2.188	-0.578	-0.086
H5	-0.424	2.078	-0.135
H6	0.186	1.038	-1.463
H7	1.962	1.751	0.219
H8	1.094	0.821	1.478

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5095	1.9634	2.7637	1.0968	1.0944	2.1376	2.1697
C2	1.5095		2.9080	1.7999	2.1451	2.1711	1.0989	1.0955
Br3	1.9634	2.9080		3.5746	2.4945	2.5006	3.8757	3.0385
Cl4	2.7637	1.7999	3.5746		3.7253	2.9186	2.3595	2.3664
H5	1.0968	2.1451	2.4945	3.7253		1.7931	2.4340	2.5460
H6	1.0944	2.1711	2.5006	2.9186	1.7931		2.5476	3.0852
H7	2.1376	1.0989	3.8757	2.3595	2.4340	2.5476		1.7893
H8	2.1697	1.0955	3.0385	2.3664	2.5460	3.0852	1.7893

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	112.960	C1	C2	H7	109.059
C1	C2	H8	111.818	C2	C1	Br3	113.076
C2	C1	Cl4	36.847	C2	C1	H6	111.998
Br3	C1	H5	105.687	Br3	C1	H6	106.220
Cl4	C2	H7	106.449	Cl4	C2	H8	107.110
H5	C1	H6	109.836	H7	C2	H8	109.253

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.160
2	C	-0.119
3	Br	-0.099
4	Cl	-0.136
5	H	0.125
6	H	0.130
7	H	0.127
8	H	0.132

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

	x	y	z	Total
	0.383	2.581	0.099	2.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.595	2.615	0.409
y	2.615	-40.718	-0.091
z	0.409	-0.091	-43.324

Traceless
	x	y	z
x	-5.574	2.615	0.409
y	2.615	4.742	-0.091
z	0.409	-0.091	0.832

Polar
3z²-r²	1.664
x²-y²	-6.877
xy	2.615
xz	0.409
yz	-0.091

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

	x	y	z
x	9.825	0.284	-0.167
y	0.284	8.344	0.041
z	-0.167	0.041	6.460

<r²> (average value of r²) Å²

<r²>	224.626
(<r²>)^1/2	14.988

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

using model chemistry: PBEPBE/cc-pVTZ

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-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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