CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	anti	¹A^'
1	2	no	gauche	¹A

Conformer 1 (anti)

Jump to S1C2

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-36.051859
Energy at 298.15K	-36.059357
Nuclear repulsion energy	68.593454

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3023	72.40
2	A'	3103	3005	30.92
3	A'	3067	2970	17.79
4	A'	3032	2936	41.36
5	A'	1520	1472	11.97
6	A'	1507	1460	2.33
7	A'	1489	1442	2.81
8	A'	1426	1381	6.81
9	A'	1366	1323	9.07
10	A'	1283	1242	28.67
11	A'	1127	1091	2.67
12	A'	1036	1003	4.40
13	A'	906	877	17.85
14	A'	672	651	49.17
15	A'	340	329	5.94
16	A'	223	216	3.43
17	A"	3189	3088	51.93
18	A"	3130	3031	72.91
19	A"	3101	3003	7.82
20	A"	1510	1462	12.41
21	A"	1310	1268	0.20
22	A"	1232	1193	0.10
23	A"	1071	1038	2.10
24	A"	870	843	0.12
25	A"	758	734	9.17
26	A"	218	211	0.02
27	A"	106	103	1.89

Unscaled Zero Point Vibrational Energy (zpe) 20856.1 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 20197.1 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/CEP-31G

A	B	C
0.82937	0.07396	0.07066

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	0.000
C2	0.978	-0.582	0.000
C3	2.453	-0.072	0.000
Cl4	-1.814	0.003	0.000
H5	0.086	1.232	0.903
H6	0.086	1.232	-0.903
H7	0.793	-1.209	-0.888
H8	0.793	-1.209	0.888
H9	3.153	-0.925	0.000
H10	2.666	0.542	-0.894
H11	2.666	0.542	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5425	2.5460	1.9126	1.0993	1.0993	2.1747	2.1747	3.5072	2.8131	2.8131
C2	1.5425		1.5602	2.8526	2.2137	2.2137	1.1032	1.1032	2.2018	2.2161	2.2161
C3	2.5460	1.5602		4.2671	2.8488	2.8488	2.1995	2.1995	1.1036	1.1053	1.1053
Cl4	1.9126	2.8526	4.2671		2.4360	2.4360	3.0088	3.0088	5.0528	4.5999	4.5999
H5	1.0993	2.2137	2.8488	2.4360		1.8055	3.1090	2.5412	3.8565	3.2191	2.6708
H6	1.0993	2.2137	2.8488	2.4360	1.8055		2.5412	3.1090	3.8565	2.6708	3.2191
H7	2.1747	1.1032	2.1995	3.0088	3.1090	2.5412		1.7770	2.5380	2.5640	3.1229
H8	2.1747	1.1032	2.1995	3.0088	2.5412	3.1090	1.7770		2.5380	3.1229	2.5640
H9	3.5072	2.2018	1.1036	5.0528	3.8565	3.8565	2.5380	2.5380		1.7851	1.7851
H10	2.8131	2.2161	1.1053	4.5999	3.2191	2.6708	2.5640	3.1229	1.7851		1.7886
H11	2.8131	2.2161	1.1053	4.5999	2.6708	3.2191	3.1229	2.5640	1.7851	1.7886

picture of Propane, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.290	C1	C2	H7	109.444
C1	C2	H8	109.444	C2	C1	Cl4	110.850
C2	C1	H5	112.777	C2	C1	H6	112.777
C2	C3	H9	110.324	C2	C3	H10	111.344
C2	C3	H11	111.344	C3	C2	H7	110.159
C3	C2	H8	110.159	Cl4	C1	H5	104.709
Cl4	C1	H6	104.709	H5	C1	H6	110.418
H7	C2	H8	107.289	H9	C3	H10	107.836
H9	C3	H11	107.836	H10	C3	H11	108.013

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.448
2	C	-0.094
3	C	-0.462
4	Cl	-0.114
5	H	0.191
6	H	0.191
7	H	0.144
8	H	0.144
9	H	0.176
10	H	0.135
11	H	0.135

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

	x	y	z	Total
	2.948	0.587	0.000	3.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.047	-0.106	0.000
y	-0.106	-31.533	0.000
z	0.000	0.000	-31.716

Traceless
	x	y	z
x	-4.423	-0.106	0.000
y	-0.106	2.349	0.000
z	0.000	0.000	2.074

Polar
3z²-r²	4.148
x²-y²	-4.515
xy	-0.106
xz	0.000
yz	0.000

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

	x	y	z
x	8.943	0.530	0.000
y	0.530	4.993	0.000
z	0.000	0.000	4.413

<r²> (average value of r²) Å²

<r²>	112.100
(<r²>)^1/2	10.588

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-36.051544
Energy at 298.15K	-36.059182
Nuclear repulsion energy	69.672410

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3087	35.53
2	A	3137	3037	53.59
3	A	3119	3021	90.29
4	A	3105	3007	29.15
5	A	3089	2992	7.99
6	A	3038	2942	35.09
7	A	3021	2925	45.42
8	A	1519	1471	10.26
9	A	1511	1463	11.66
10	A	1487	1440	2.50
11	A	1486	1439	8.85
12	A	1431	1386	9.41
13	A	1381	1338	1.67
14	A	1330	1288	37.37
15	A	1274	1233	3.73
16	A	1222	1183	0.56
17	A	1111	1076	1.14
18	A	1074	1040	1.52
19	A	1055	1022	3.28
20	A	904	876	9.87
21	A	860	833	6.82
22	A	794	769	24.82
23	A	594	575	30.72
24	A	409	396	2.67
25	A	284	275	1.60
26	A	207	201	1.41
27	A	127	123	1.36

Unscaled Zero Point Vibrational Energy (zpe) 20877.1 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 20217.4 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 B3LYP/CEP-31G

A	B	C
0.37647	0.10252	0.08845

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.134	0.927	0.323
C2	-1.190	0.559	-0.378
C3	-1.840	-0.750	0.152
Cl4	1.512	-0.346	-0.068
H5	0.547	1.883	-0.026
H6	0.053	0.916	1.419
H7	-1.880	1.411	-0.210
H8	-1.022	0.493	-1.467
H9	-2.798	-0.944	-0.362
H10	-1.177	-1.614	-0.017
H11	-2.043	-0.681	1.237

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5429	2.5955	1.9159	1.0985	1.0994	2.1390	2.1745	3.5445	2.8795	2.8564
C2	1.5429		1.5542	2.8664	2.2127	2.2144	1.1097	1.1037	2.2005	2.2029	2.2073
C3	2.5955	1.5542		3.3833	3.5583	2.8220	2.1916	2.1988	1.1041	1.1027	1.1057
Cl4	1.9159	2.8664	3.3833		2.4289	2.4354	3.8229	3.0138	4.3607	2.9734	3.8012
H5	1.0985	2.2127	3.5583	2.4289		1.8078	2.4796	2.5437	4.3923	3.8991	3.8571
H6	1.0994	2.2144	2.8220	2.4354	1.8078		2.5759	3.1088	3.8417	3.1590	2.6412
H7	2.1390	1.1097	2.1916	3.8229	2.4796	2.5759		1.7778	2.5324	3.1124	2.5490
H8	2.1745	1.1037	2.1988	3.0138	2.5437	3.1088	1.7778		2.5373	2.5624	3.1194
H9	3.5445	2.2005	1.1041	4.3607	4.3923	3.8417	2.5324	2.5373		1.7873	1.7877
H10	2.8795	2.2029	1.1027	2.9734	3.8991	3.1590	3.1124	2.5624	1.7873		1.7872
H11	2.8564	2.2073	1.1057	3.8012	3.8571	2.6412	2.5490	3.1194	1.7877	1.7872

picture of Propane, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.871	C1	C2	H7	106.344
C1	C2	H8	109.370	C2	C1	Cl4	111.484
C2	C1	H5	112.714	C2	C1	H6	112.796
C2	C3	H9	110.603	C2	C3	H10	110.870
C2	C3	H11	111.042	C3	C2	H7	109.584
C3	C2	H8	110.489	Cl4	C1	H5	104.055
Cl4	C1	H6	104.465	H5	C1	H6	110.677
H7	C2	H8	106.876	H9	C3	H10	108.173
H9	C3	H11	107.996	H10	C3	H11	108.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.453
2	C	-0.102
3	C	-0.451
4	Cl	-0.134
5	H	0.214
6	H	0.194
7	H	0.120
8	H	0.155
9	H	0.160
10	H	0.164
11	H	0.133

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

	x	y	z	Total
	-2.334	1.645	0.387	2.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.993	0.456	0.171
y	0.456	-30.838	0.520
z	0.171	0.520	-31.771

Traceless
	x	y	z
x	-3.689	0.456	0.171
y	0.456	2.544	0.520
z	0.171	0.520	1.145

Polar
3z²-r²	2.290
x²-y²	-4.156
xy	0.456
xz	0.171
yz	0.520

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

	x	y	z
x	7.180	-1.043	-0.260
y	-1.043	6.059	0.259
z	-0.260	0.259	4.662

<r²> (average value of r²) Å²

<r²>	99.207
(<r²>)^1/2	9.960

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)

using model chemistry: B3LYP/CEP-31G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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All results from a given calculation for CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: B3LYP/CEP-31G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)