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-121G*

	hartrees
Energy at 0K	-36.105814
Energy at 298.15K	-36.113362
Nuclear repulsion energy	69.520158

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2993	49.62
2	A'	3067	2973	33.59
3	A'	3036	2943	13.57
4	A'	3013	2921	32.07
5	A'	1519	1473	6.47
6	A'	1503	1457	0.52
7	A'	1495	1450	1.58
8	A'	1418	1375	1.72
9	A'	1373	1331	10.03
10	A'	1283	1243	33.35
11	A'	1108	1074	0.92
12	A'	1019	988	1.60
13	A'	893	866	12.93
14	A'	721	699	46.45
15	A'	352	341	3.71
16	A'	228	221	2.51
17	A"	3131	3035	38.12
18	A"	3087	2992	50.02
19	A"	3064	2971	2.06
20	A"	1508	1462	8.36
21	A"	1317	1277	0.00
22	A"	1240	1202	0.78
23	A"	1090	1057	1.23
24	A"	865	838	0.04
25	A"	746	723	2.94
26	A"	216	210	0.01
27	A"	114	110	1.59

Unscaled Zero Point Vibrational Energy (zpe) 20746.1 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 20111.3 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-121G*

A	B	C
0.85211	0.07672	0.07329

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.595	0.000
C2	0.924	-0.629	0.000
C3	2.411	-0.205	0.000
Cl4	-1.770	0.106	0.000
H5	0.143	1.214	0.891
H6	0.143	1.214	-0.891
H7	0.705	-1.244	-0.882
H8	0.705	-1.244	0.882
H9	3.063	-1.088	0.000
H10	2.660	0.392	-0.888
H11	2.660	0.392	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5338	2.5404	1.8363	1.0941	1.0941	2.1588	2.1588	3.4947	2.8113	2.8113
C2	1.5338		1.5464	2.7920	2.1909	2.1909	1.0976	1.0976	2.1875	2.2009	2.2009
C3	2.5404	1.5464		4.1923	2.8199	2.8199	2.1836	2.1836	1.0972	1.0984	1.0984
Cl4	1.8363	2.7920	4.1923		2.3833	2.3833	2.9540	2.9540	4.9777	4.5267	4.5267
H5	1.0941	2.1909	2.8199	2.3833		1.7826	3.0829	2.5217	3.8233	3.1898	2.6477
H6	1.0941	2.1909	2.8199	2.3833	1.7826		2.5217	3.0829	3.8233	2.6477	3.1898
H7	2.1588	1.0976	2.1836	2.9540	3.0829	2.5217		1.7644	2.5220	2.5493	3.1034
H8	2.1588	1.0976	2.1836	2.9540	2.5217	3.0829	1.7644		2.5220	3.1034	2.5493
H9	3.4947	2.1875	1.0972	4.9777	3.8233	3.8233	2.5220	2.5220		1.7722	1.7722
H10	2.8113	2.2009	1.0984	4.5267	3.1898	2.6477	2.5493	3.1034	1.7722		1.7753
H11	2.8113	2.2009	1.0984	4.5267	2.6477	3.1898	3.1034	2.5493	1.7722	1.7753

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	111.124	C1	C2	H7	109.122
C1	C2	H8	109.122	C2	C1	Cl4	111.568
C2	C1	H5	111.872	C2	C1	H6	111.872
C2	C3	H9	110.527	C2	C3	H10	111.524
C2	C3	H11	111.524	C3	C2	H7	110.201
C3	C2	H8	110.201	Cl4	C1	H5	106.050
Cl4	C1	H6	106.050	H5	C1	H6	109.098
H7	C2	H8	106.970	H9	C3	H10	107.632
H9	C3	H11	107.632	H10	C3	H11	107.824

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.327
2	C	-0.230
3	C	-0.530
4	Cl	-0.139
5	H	0.192
6	H	0.192
7	H	0.169
8	H	0.169
9	H	0.182
10	H	0.161
11	H	0.161

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

	x	y	z	Total
	2.319	0.327	0.000	2.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.287	0.105	0.000
y	0.105	-32.072	0.000
z	0.000	0.000	-32.172

Traceless
	x	y	z
x	-3.165	0.105	0.000
y	0.105	1.657	0.000
z	0.000	0.000	1.507

Polar
3z²-r²	3.015
x²-y²	-3.215
xy	0.105
xz	0.000
yz	0.000

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

	x	y	z
x	9.257	0.067	0.000
y	0.067	6.242	0.000
z	0.000	0.000	5.882

<r²> (average value of r²) Å²

<r²>	109.377
(<r²>)^1/2	10.458

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-36.105594
Energy at 298.15K	-36.113281
Nuclear repulsion energy	70.569906

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3034	25.01
2	A	3104	3009	35.56
3	A	3084	2990	66.19
4	A	3069	2975	27.76
5	A	3053	2959	7.30
6	A	3018	2926	27.77
7	A	3001	2909	34.58
8	A	1518	1471	6.24
9	A	1511	1465	7.57
10	A	1491	1446	2.70
11	A	1485	1440	4.42
12	A	1423	1380	6.01
13	A	1378	1336	0.97
14	A	1335	1294	41.82
15	A	1280	1241	5.44
16	A	1230	1192	0.95
17	A	1101	1068	0.35
18	A	1077	1044	1.05
19	A	1034	1002	3.51
20	A	893	866	5.75
21	A	851	825	7.13
22	A	786	762	17.49
23	A	642	622	26.01
24	A	415	402	2.08
25	A	289	280	0.72
26	A	210	204	1.25
27	A	132	128	0.96

Unscaled Zero Point Vibrational Energy (zpe) 20770.2 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 20134.6 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-121G*

A	B	C
0.38935	0.10603	0.09140

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.176	0.895	0.312
C2	-1.162	0.566	-0.362
C3	-1.831	-0.727	0.146
Cl4	1.475	-0.350	-0.068
H5	0.577	1.852	-0.033
H6	0.090	0.913	1.403
H7	-1.825	1.426	-0.172
H8	-1.014	0.518	-1.449
H9	-2.793	-0.888	-0.356
H10	-1.198	-1.600	-0.047
H11	-2.020	-0.678	1.228

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5345	2.5861	1.8392	1.0934	1.0945	2.1269	2.1588	3.5278	2.8713	2.8524
C2	1.5345		1.5421	2.8078	2.1881	2.1921	1.1023	1.0982	2.1853	2.1898	2.1932
C3	2.5861	1.5421		3.3345	3.5332	2.8216	2.1770	2.1819	1.0973	1.0957	1.0989
Cl4	1.8392	2.8078	3.3345		2.3783	2.3830	3.7498	2.9756	4.3121	2.9511	3.7421
H5	1.0934	2.1881	3.5332	2.3783		1.7837	2.4441	2.5134	4.3559	3.8820	3.8388
H6	1.0945	2.1921	2.8216	2.3830	1.7837		2.5329	3.0838	3.8280	3.1748	2.6488
H7	2.1269	1.1023	2.1770	3.7498	2.4441	2.5329		1.7648	2.5155	3.0937	2.5351
H8	2.1588	1.0982	2.1819	2.9756	2.5134	3.0838	1.7648		2.5176	2.5465	3.0992
H9	3.5278	2.1853	1.0973	4.3121	4.3559	3.8280	2.5155	2.5176		1.7746	1.7744
H10	2.8713	2.1898	1.0957	2.9511	3.8820	3.1748	3.0937	2.5465	1.7746		1.7750
H11	2.8524	2.1932	1.0989	3.7421	3.8388	2.6488	2.5351	3.0992	1.7744	1.7750

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	114.400	C1	C2	H7	106.378
C1	C2	H8	109.038	C2	C1	Cl4	112.354
C2	C1	H5	111.637	C2	C1	H6	111.892
C2	C3	H9	110.646	C2	C3	H10	111.102
C2	C3	H11	111.181	C3	C2	H7	109.706
C3	C2	H8	110.324	Cl4	C1	H5	105.547
Cl4	C1	H6	105.830	H5	C1	H6	109.221
H7	C2	H8	106.647	H9	C3	H10	108.031
H9	C3	H11	107.788	H10	C3	H11	107.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.319
2	C	-0.237
3	C	-0.522
4	Cl	-0.153
5	H	0.206
6	H	0.191
7	H	0.158
8	H	0.171
9	H	0.172
10	H	0.178
11	H	0.154

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

	x	y	z	Total
	-1.749	1.359	0.314	2.237
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.477	0.213	0.140
y	0.213	-31.365	0.486
z	0.140	0.486	-32.275

Traceless
	x	y	z
x	-2.657	0.213	0.140
y	0.213	2.011	0.486
z	0.140	0.486	0.647

Polar
3z²-r²	1.293
x²-y²	-3.112
xy	0.213
xz	0.140
yz	0.486

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

	x	y	z
x	8.139	-0.586	-0.120
y	-0.586	6.984	0.153
z	-0.120	0.153	6.038

<r²> (average value of r²) Å²

<r²>	97.222
(<r²>)^1/2	9.860

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

using model chemistry: B3LYP/CEP-121G*

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-121G*

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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