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 B1B95/6-311G*

	hartrees
Energy at 0K	-3113.327721
Energy at 298.15K
HF Energy	-3113.327721
Nuclear repulsion energy	289.607993

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 B1B95/6-311G*

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'	3143	3013	12.31	18.25	0.07	0.13
2	A'	3133	3003	2.41	144.85	0.07	0.13
3	A'	1503	1440	0.76	13.29	0.73	0.85
4	A'	1500	1438	7.29	1.48	0.73	0.85
5	A'	1343	1288	3.10	14.55	0.65	0.79
6	A'	1251	1199	46.61	2.94	0.53	0.69
7	A'	1091	1045	1.15	8.99	0.73	0.85
8	A'	753	721	33.07	52.52	0.29	0.45
9	A'	658	630	59.87	14.73	0.25	0.40
10	A'	250	239	0.81	4.15	0.39	0.56
11	A'	190	183	8.08	0.12	0.31	0.47
12	A"	3218	3085	3.58	4.30	0.75	0.86
13	A"	3193	3061	0.61	97.47	0.75	0.86
14	A"	1313	1259	0.24	5.78	0.75	0.86
15	A"	1155	1108	4.81	0.07	0.75	0.86
16	A"	991	950	0.18	6.21	0.75	0.86
17	A"	773	741	5.44	0.03	0.75	0.86
18	A"	116	111	5.72	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12786.5 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 12257.2 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 B1B95/6-311G*

A	B	C
0.96632	0.03294	0.03224

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.642	0.000
C2	1.227	-0.227	0.000
Br3	-1.584	-0.492	0.000
Cl4	2.685	0.818	0.000
H5	-0.057	1.263	0.888
H6	-0.057	1.263	-0.888
H7	1.278	-0.851	0.887
H8	1.278	-0.851	-0.887

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5037	1.9482	2.6910	1.0852	1.0852	2.1561	2.1561
C2	1.5037		2.8239	1.7942	2.1583	2.1583	1.0857	1.0857
Br3	1.9482	2.8239		4.4661	2.4903	2.4903	3.0178	3.0178
Cl4	2.6910	1.7942	4.4661		2.9165	2.9165	2.3569	2.3569
H5	1.0852	2.1583	2.4903	2.9165		1.7758	2.5004	3.0663
H6	1.0852	2.1583	2.4903	2.9165	1.7758		3.0663	2.5004
H7	2.1561	1.0857	3.0178	2.3569	2.5004	3.0663		1.7739
H8	2.1561	1.0857	3.0178	2.3569	3.0663	2.5004	1.7739

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	109.052	C1	C2	H7	111.734
C1	C2	H8	111.734	C2	C1	Br3	109.102
C2	C1	Cl4	39.066	C2	C1	H6	111.944
Br3	C1	H5	106.889	Br3	C1	H6	106.889
Cl4	C2	H7	107.280	Cl4	C2	H8	107.280
H5	C1	H6	109.816	H7	C2	H8	109.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.536
2	C	-0.513
3	Br	-0.033
4	Cl	-0.075
5	H	0.290
6	H	0.290
7	H	0.289
8	H	0.289

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

	x	y	z	Total
	-0.211	-0.067	0.000	0.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.693	-2.282	0.000
y	-2.282	-43.528	0.000
z	0.000	0.000	-43.691

Traceless
	x	y	z
x	-7.083	-2.282	0.000
y	-2.282	3.664	0.000
z	0.000	0.000	3.420

Polar
3z²-r²	6.840
x²-y²	-7.165
xy	-2.282
xz	0.000
yz	0.000

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

	x	y	z
x	10.497	2.192	0.000
y	2.192	6.407	0.000
z	0.000	0.000	4.856

<r²> (average value of r²) Å²

<r²>	281.876
(<r²>)^1/2	16.789

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-3113.324855
Energy at 298.15K
HF Energy	-3113.324855
Nuclear repulsion energy	305.865575

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 B1B95/6-311G*

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	3194	3062	3.79	39.96	0.75	0.86
2	A	3174	3043	2.20	94.60	0.75	0.86
3	A	3123	2993	15.98	166.61	0.04	0.07
4	A	3106	2977	11.14	104.44	0.23	0.38
5	A	1484	1423	2.40	5.78	0.71	0.83
6	A	1476	1415	12.11	13.06	0.74	0.85
7	A	1360	1303	25.82	4.13	0.75	0.85
8	A	1316	1261	47.49	1.65	0.57	0.72
9	A	1236	1184	5.04	14.34	0.75	0.85
10	A	1168	1120	3.34	5.59	0.74	0.85
11	A	1062	1018	1.36	2.73	0.70	0.82
12	A	948	909	10.84	6.81	0.43	0.60
13	A	881	845	26.59	2.01	0.75	0.86
14	A	690	662	22.79	9.31	0.42	0.59
15	A	589	565	12.20	15.09	0.20	0.34
16	A	387	371	7.33	2.46	0.71	0.83
17	A	243	233	1.15	1.39	0.56	0.72
18	A	101	97	0.51	1.77	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12769.1 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 12240.5 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 B1B95/6-311G*

A	B	C
0.29646	0.04985	0.04456

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.101	-0.380
C2	1.279	0.899	0.399
Br3	-1.348	-0.225	0.036
Cl4	2.156	-0.577	-0.086
H5	-0.424	2.068	-0.131
H6	0.182	1.046	-1.450
H7	1.950	1.737	0.215
H8	1.087	0.825	1.466

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5030	1.9427	2.7410	1.0877	1.0858	2.1267	2.1549
C2	1.5030		2.8803	1.7847	2.1319	2.1556	1.0893	1.0863
Br3	1.9427	2.8803		3.5243	2.4773	2.4829	3.8416	3.0126
Cl4	2.7410	1.7847	3.5243		3.6951	2.8979	2.3428	2.3489
H5	1.0877	2.1319	2.4773	3.6951		1.7747	2.4213	2.5253
H6	1.0858	2.1556	2.4829	2.8979	1.7747		2.5251	3.0616
H7	2.1267	1.0893	3.8416	2.3428	2.4213	2.5251		1.7729
H8	2.1549	1.0863	3.0126	2.3489	2.5253	3.0616	1.7729

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	112.682	C1	C2	H7	109.210
C1	C2	H8	111.644	C2	C1	Br3	112.803
C2	C1	Cl4	36.924	C2	C1	H6	111.737
Br3	C1	H5	106.215	Br3	C1	H6	106.696
Cl4	C2	H7	106.699	Cl4	C2	H8	107.284
H5	C1	H6	109.470	H7	C2	H8	109.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.538
2	C	-0.508
3	Br	-0.021
4	Cl	-0.061
5	H	0.275
6	H	0.290
7	H	0.275
8	H	0.288

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

	x	y	z	Total
	0.268	2.797	0.115	2.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.990	2.912	0.401
y	2.912	-40.599	-0.104
z	0.401	-0.104	-43.336

Traceless
	x	y	z
x	-6.022	2.912	0.401
y	2.912	5.064	-0.104
z	0.401	-0.104	0.958

Polar
3z²-r²	1.916
x²-y²	-7.390
xy	2.912
xz	0.401
yz	-0.104

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

	x	y	z
x	8.274	0.260	-0.293
y	0.260	7.332	0.075
z	-0.293	0.075	5.202

<r²> (average value of r²) Å²

<r²>	220.072
(<r²>)^1/2	14.835

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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