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 HF/6-311G**

	hartrees
Energy at 0K	-3109.964962
Energy at 298.15K
HF Energy	-3109.964962
Nuclear repulsion energy	288.572862

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 HF/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'	3273	2974	17.19	11.23	0.09	0.17
2	A'	3267	2968	1.46	147.90	0.09	0.16
3	A'	1617	1469	0.12	13.31	0.69	0.82
4	A'	1609	1461	6.97	0.40	0.66	0.80
5	A'	1458	1325	2.51	16.80	0.58	0.74
6	A'	1354	1230	79.08	3.05	0.49	0.66
7	A'	1131	1028	1.21	8.17	0.73	0.85
8	A'	797	725	35.23	55.18	0.31	0.47
9	A'	684	622	92.91	13.26	0.27	0.43
10	A'	265	241	0.92	6.70	0.36	0.53
11	A'	212	192	8.33	0.25	0.32	0.48
12	A"	3350	3043	4.49	2.65	0.75	0.86
13	A"	3327	3022	0.53	95.63	0.75	0.86
14	A"	1406	1277	0.17	6.10	0.75	0.86
15	A"	1236	1123	3.16	0.05	0.75	0.86
16	A"	1069	971	0.19	5.37	0.75	0.86
17	A"	823	747	3.23	0.02	0.75	0.86
18	A"	119	108	7.47	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13497.7 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12262.7 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 HF/6-311G**

A	B	C
0.97043	0.03260	0.03192

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.639	0.000
C2	1.239	-0.229	0.000
Br3	-1.594	-0.493	0.000
Cl4	2.698	0.821	0.000
H5	-0.060	1.253	0.883
H6	-0.060	1.253	-0.883
H7	1.294	-0.845	0.882
H8	1.294	-0.845	-0.882

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5125	1.9545	2.7046	1.0771	1.0771	2.1574	2.1574
C2	1.5125		2.8444	1.7983	2.1589	2.1589	1.0774	1.0774
Br3	1.9545	2.8444		4.4885	2.4856	2.4856	3.0399	3.0399
Cl4	2.7046	1.7983	4.4885		2.9281	2.9281	2.3507	2.3507
H5	1.0771	2.1589	2.4856	2.9281		1.7665	2.4962	3.0576
H6	1.0771	2.1589	2.4856	2.9281	1.7665		3.0576	2.4962
H7	2.1574	1.0774	3.0399	2.3507	2.4962	3.0576		1.7649
H8	2.1574	1.0774	3.0399	2.3507	3.0576	2.4962	1.7649

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	109.245	C1	C2	H7	111.720
C1	C2	H8	111.720	C2	C1	Br3	109.598
C2	C1	Cl4	38.886	C2	C1	H6	111.862
Br3	C1	H5	106.530	Br3	C1	H6	106.530
Cl4	C2	H7	106.971	Cl4	C2	H8	106.971
H5	C1	H6	110.178	H7	C2	H8	109.985

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.231
2	C	-0.194
3	Br	-0.104
4	Cl	-0.142
5	H	0.169
6	H	0.169
7	H	0.167
8	H	0.167

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

	x	y	z	Total
	-0.139	-0.046	0.000	0.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.460	-2.842	0.000
y	-2.842	-44.080	0.000
z	0.000	0.000	-44.147

Traceless
	x	y	z
x	-8.346	-2.842	0.000
y	-2.842	4.223	0.000
z	0.000	0.000	4.123

Polar
3z²-r²	8.246
x²-y²	-8.380
xy	-2.842
xz	0.000
yz	0.000

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

	x	y	z
x	10.003	2.266	0.000
y	2.266	6.262	0.000
z	0.000	0.000	4.698

<r²> (average value of r²) Å²

<r²>	284.919
(<r²>)^1/2	16.880

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-3109.961514
Energy at 298.15K
HF Energy	-3109.961514
Nuclear repulsion energy	303.643253

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 HF/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	3326	3021	4.73	32.31	0.75	0.86
2	A	3310	3007	2.17	92.24	0.75	0.86
3	A	3255	2957	25.79	176.17	0.04	0.07
4	A	3240	2943	8.77	67.25	0.37	0.54
5	A	1601	1454	0.65	6.08	0.62	0.76
6	A	1590	1445	8.21	12.32	0.73	0.84
7	A	1467	1333	35.77	1.61	0.72	0.83
8	A	1421	1291	74.96	3.01	0.53	0.69
9	A	1327	1206	4.07	10.91	0.74	0.85
10	A	1249	1135	2.84	4.65	0.73	0.84
11	A	1119	1017	1.20	3.05	0.67	0.80
12	A	1012	919	11.97	6.47	0.45	0.62
13	A	951	864	23.59	2.37	0.73	0.84
14	A	721	655	37.65	15.49	0.44	0.62
15	A	611	555	21.93	24.10	0.23	0.37
16	A	413	375	9.26	2.99	0.69	0.82
17	A	259	235	1.42	1.50	0.49	0.66
18	A	105	96	0.81	2.13	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 13487.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12253.5 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 HF/6-311G**

A	B	C
0.30319	0.04818	0.04340

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.083	-0.389
C2	1.282	0.889	0.408
Br3	-1.371	-0.223	0.036
Cl4	2.201	-0.566	-0.086
H5	-0.414	2.047	-0.155
H6	0.189	1.008	-1.449
H7	1.935	1.733	0.237
H8	1.082	0.795	1.463

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5121	1.9487	2.7565	1.0797	1.0776	2.1243	2.1585
C2	1.5121		2.9005	1.7899	2.1296	2.1585	1.0808	1.0779
Br3	1.9487	2.9005		3.5897	2.4705	2.4807	3.8464	3.0154
Cl4	2.7565	1.7899	3.5897		3.6968	2.8948	2.3362	2.3461
H5	1.0797	2.1296	2.4705	3.6968		1.7659	2.4023	2.5346
H6	1.0776	2.1585	2.4807	2.8948	1.7659		2.5330	3.0539
H7	2.1243	1.0808	3.8464	2.3362	2.4023	2.5330		1.7637
H8	2.1585	1.0779	3.0154	2.3461	2.5346	3.0539	1.7637

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	112.922	C1	C2	H7	108.884
C1	C2	H8	111.806	C2	C1	Br3	113.279
C2	C1	Cl4	36.731	C2	C1	H6	111.828
Br3	C1	H5	105.722	Br3	C1	H6	106.539
Cl4	C2	H7	106.302	Cl4	C2	H8	107.167
H5	C1	H6	109.880	H7	C2	H8	109.580

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.235
2	C	-0.192
3	Br	-0.089
4	Cl	-0.127
5	H	0.154
6	H	0.170
7	H	0.152
8	H	0.167

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

	x	y	z	Total
	0.330	3.083	0.121	3.103
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.308	3.096	0.526
y	3.096	-41.108	-0.124
z	0.526	-0.124	-43.704

Traceless
	x	y	z
x	-6.902	3.096	0.526
y	3.096	5.398	-0.124
z	0.526	-0.124	1.504

Polar
3z²-r²	3.008
x²-y²	-8.200
xy	3.096
xz	0.526
yz	-0.124

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

	x	y	z
x	8.022	0.295	-0.402
y	0.295	7.122	0.069
z	-0.402	0.069	5.030

<r²> (average value of r²) Å²

<r²>	225.188
(<r²>)^1/2	15.006

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

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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