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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-3113.121767
Energy at 298.15K
HF Energy	-3113.121767
Nuclear repulsion energy	286.791366

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 B3LYP/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'	3113	3009	7.22	29.54	0.05	0.09
2	A'	3100	2997	2.22	141.88	0.05	0.09
3	A'	1495	1445	3.60	5.01	0.75	0.86
4	A'	1490	1440	3.55	5.13	0.75	0.86
5	A'	1309	1266	1.44	17.94	0.54	0.70
6	A'	1226	1185	40.96	3.31	0.38	0.55
7	A'	1060	1025	0.91	7.68	0.75	0.86
8	A'	716	692	25.37	58.63	0.28	0.44
9	A'	622	602	66.05	13.73	0.24	0.39
10	A'	243	235	0.91	5.48	0.30	0.47
11	A'	192	185	7.15	0.27	0.32	0.49
12	A"	3182	3076	1.07	7.48	0.75	0.86
13	A"	3155	3049	0.46	79.54	0.75	0.86
14	A"	1292	1248	0.01	2.83	0.75	0.86
15	A"	1121	1083	1.91	0.08	0.75	0.86
16	A"	971	939	0.23	3.55	0.75	0.86
17	A"	770	744	3.40	0.02	0.75	0.86
18	A"	108	105	5.66	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12582.4 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 12162.1 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 B3LYP/cc-pVTZ

A	B	C
0.96149	0.03223	0.03155

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	1.241	-0.212	0.000
Br3	-1.596	-0.519	0.000
Cl4	2.703	0.865	0.000
H5	-0.075	1.260	0.890
H6	-0.075	1.260	-0.890
H7	1.307	-0.832	0.888
H8	1.307	-0.832	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5078	1.9751	2.7115	1.0840	1.0840	2.1631	2.1631
C2	1.5078		2.8529	1.8158	2.1652	2.1652	1.0849	1.0849
Br3	1.9751	2.8529		4.5156	2.5039	2.5039	3.0519	3.0519
Cl4	2.7115	1.8158	4.5156		2.9429	2.9429	2.3695	2.3695
H5	1.0840	2.1652	2.5039	2.9429		1.7791	2.5073	3.0734
H6	1.0840	2.1652	2.5039	2.9429	1.7791		3.0734	2.5073
H7	2.1631	1.0849	3.0519	2.3695	2.5073	3.0734		1.7757
H8	2.1631	1.0849	3.0519	2.3695	3.0734	2.5073	1.7757

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	108.986	C1	C2	H7	112.050
C1	C2	H8	112.050	C2	C1	Br3	109.257
C2	C1	Cl4	39.290	C2	C1	H6	112.280
Br3	C1	H5	106.181	Br3	C1	H6	106.181
Cl4	C2	H7	106.820	Cl4	C2	H8	106.820
H5	C1	H6	110.290	H7	C2	H8	109.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.156
2	C	-0.109
3	Br	-0.125
4	Cl	-0.169
5	H	0.139
6	H	0.139
7	H	0.141
8	H	0.141

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

	x	y	z	Total
	-0.044	-0.020	0.000	0.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.424	-2.422	0.000
y	-2.422	-43.715	0.000
z	0.000	0.000	-43.723

Traceless
	x	y	z
x	-6.705	-2.422	0.000
y	-2.422	3.358	0.000
z	0.000	0.000	3.347

Polar
3z²-r²	6.694
x²-y²	-6.709
xy	-2.422
xz	0.000
yz	0.000

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

	x	y	z
x	11.631	2.131	0.000
y	2.131	7.464	0.000
z	0.000	0.000	5.986

<r²> (average value of r²) Å²

<r²>	287.280
(<r²>)^1/2	16.949

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-3113.118578
Energy at 298.15K
HF Energy	-3113.118578
Nuclear repulsion energy	302.092595

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 B3LYP/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	3157	3051	1.62	36.76	0.75	0.86
2	A	3133	3029	1.27	79.42	0.75	0.85
3	A	3089	2986	12.06	172.98	0.04	0.07
4	A	3069	2966	8.75	119.35	0.19	0.32
5	A	1473	1423	4.75	6.44	0.75	0.86
6	A	1466	1417	7.71	7.67	0.74	0.85
7	A	1329	1284	19.93	1.99	0.71	0.83
8	A	1290	1247	52.08	3.36	0.46	0.63
9	A	1205	1165	2.28	8.55	0.73	0.85
10	A	1142	1104	1.05	3.28	0.73	0.84
11	A	1036	1002	2.06	1.61	0.72	0.84
12	A	928	897	9.23	5.19	0.38	0.55
13	A	869	840	19.94	1.39	0.75	0.86
14	A	658	636	23.14	9.49	0.39	0.56
15	A	561	542	12.38	16.83	0.16	0.28
16	A	382	369	7.99	2.43	0.71	0.83
17	A	240	232	1.36	1.58	0.41	0.58
18	A	94	91	0.58	1.60	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 12559.3 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 12139.9 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 B3LYP/cc-pVTZ

A	B	C
0.29702	0.04795	0.04308

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	1.097	-0.387
C2	1.287	0.900	0.406
Br3	-1.375	-0.225	0.036
Cl4	2.204	-0.574	-0.086
H5	-0.417	2.064	-0.148
H6	0.191	1.023	-1.455
H7	1.953	1.744	0.230
H8	1.091	0.811	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5074	1.9675	2.7670	1.0871	1.0847	2.1296	2.1622
C2	1.5074		2.9132	1.8043	2.1365	2.1628	1.0890	1.0857
Br3	1.9675	2.9132		3.5980	2.4879	2.4964	3.8711	3.0348
Cl4	2.7670	1.8043	3.5980		3.7194	2.9119	2.3528	2.3616
H5	1.0871	2.1365	2.4879	3.7194		1.7780	2.4209	2.5417
H6	1.0847	2.1628	2.4964	2.9119	1.7780		2.5423	3.0674
H7	2.1296	1.0890	3.8711	2.3528	2.4209	2.5423		1.7743
H8	2.1622	1.0857	3.0348	2.3616	2.5417	3.0674	1.7743

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	113.035	C1	C2	H7	109.147
C1	C2	H8	111.964	C2	C1	Br3	113.272
C2	C1	Cl4	36.877	C2	C1	H6	112.074
Br3	C1	H5	105.410	Br3	C1	H6	106.109
Cl4	C2	H7	106.169	Cl4	C2	H8	106.963
H5	C1	H6	109.902	H7	C2	H8	109.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.161
2	C	-0.116
3	Br	-0.110
4	Cl	-0.153
5	H	0.132
6	H	0.135
7	H	0.135
8	H	0.137

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

	x	y	z	Total
	0.379	2.683	0.105	2.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.993	2.697	0.448
y	2.697	-40.815	-0.093
z	0.448	-0.093	-43.372

Traceless
	x	y	z
x	-5.899	2.697	0.448
y	2.697	4.868	-0.093
z	0.448	-0.093	1.032

Polar
3z²-r²	2.064
x²-y²	-7.178
xy	2.697
xz	0.448
yz	-0.093

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

	x	y	z
x	9.569	0.294	-0.219
y	0.294	8.169	0.039
z	-0.219	0.039	6.302

<r²> (average value of r²) Å²

<r²>	226.287
(<r²>)^1/2	15.043

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

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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