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/aug-cc-pVQZ

	hartrees
Energy at 0K	-578.838461
Energy at 298.15K	-578.846066
Nuclear repulsion energy	158.058879

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2996	28.81
2	A'	3072	2976	22.58
3	A'	3037	2943	10.68
4	A'	3024	2930	21.66
5	A'	1512	1465	7.22
6	A'	1496	1449	0.62
7	A'	1490	1443	1.88
8	A'	1416	1372	2.44
9	A'	1372	1329	4.54
10	A'	1285	1245	23.62
11	A'	1117	1083	0.60
12	A'	1031	999	1.63
13	A'	905	876	11.76
14	A'	725	703	40.40
15	A'	359	348	3.25
16	A'	234	226	1.93
17	A"	3127	3030	15.53
18	A"	3087	2991	33.84
19	A"	3063	2968	0.01
20	A"	1499	1453	7.50
21	A"	1323	1282	0.03
22	A"	1248	1209	0.22
23	A"	1093	1059	0.75
24	A"	874	846	0.07
25	A"	754	730	3.07
26	A"	221	214	0.02
27	A"	116	112	1.49

Unscaled Zero Point Vibrational Energy (zpe) 20785.0 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 20138.6 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/aug-cc-pVQZ

A	B	C
0.87074	0.07828	0.07482

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.912	-0.627	0.000
C3	2.386	-0.216	0.000
Cl4	-1.751	0.115	0.000
H5	0.145	1.200	0.885
H6	0.145	1.200	-0.885
H7	0.693	-1.239	-0.875
H8	0.693	-1.239	0.875
H9	3.030	-1.094	0.000
H10	2.634	0.377	-0.881
H11	2.634	0.377	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5172	2.5167	1.8128	1.0868	1.0868	2.1394	2.1394	3.4646	2.7858	2.7858
C2	1.5172		1.5299	2.7641	2.1701	2.1701	1.0908	1.0908	2.1689	2.1797	2.1797
C3	2.5167	1.5299		4.1495	2.7946	2.7946	2.1633	2.1633	1.0895	1.0910	1.0910
Cl4	1.8128	2.7641	4.1495		2.3564	2.3564	2.9276	2.9276	4.9312	4.4804	4.4804
H5	1.0868	2.1701	2.7946	2.3564		1.7693	3.0578	2.5004	3.7911	3.1616	2.6223
H6	1.0868	2.1701	2.7946	2.3564	1.7693		2.5004	3.0578	3.7911	2.6223	3.1616
H7	2.1394	1.0908	2.1633	2.9276	3.0578	2.5004		1.7509	2.5000	2.5264	3.0772
H8	2.1394	1.0908	2.1633	2.9276	2.5004	3.0578	1.7509		2.5000	3.0772	2.5264
H9	3.4646	2.1689	1.0895	4.9312	3.7911	3.7911	2.5000	2.5000		1.7602	1.7602
H10	2.7858	2.1797	1.0910	4.4804	3.1616	2.6223	2.5264	3.0772	1.7602		1.7628
H11	2.7858	2.1797	1.0910	4.4804	2.6223	3.1616	3.0772	2.5264	1.7602	1.7628

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	111.367	C1	C2	H7	109.144
C1	C2	H8	109.144	C2	C1	Cl4	111.899
C2	C1	H5	111.827	C2	C1	H6	111.827
C2	C3	H9	110.670	C2	C3	H10	111.445
C2	C3	H11	111.445	C3	C2	H7	110.153
C3	C2	H8	110.153	Cl4	C1	H5	105.986
Cl4	C1	H6	105.986	H5	C1	H6	108.976
H7	C2	H8	106.762	H9	C3	H10	107.658
H9	C3	H11	107.658	H10	C3	H11	107.789

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.482
2	C	-0.326
3	C	-0.885
4	Cl	-0.311
5	H	0.306
6	H	0.306
7	H	0.299
8	H	0.299
9	H	0.284
10	H	0.256
11	H	0.256

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

	x	y	z	Total
	2.280	0.275	0.000	2.297
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.125	0.092	0.000
y	0.092	-32.963	0.000
z	0.000	0.000	-33.043

Traceless
	x	y	z
x	-3.122	0.092	0.000
y	0.092	1.621	0.000
z	0.000	0.000	1.501

Polar
3z²-r²	3.002
x²-y²	-3.162
xy	0.092
xz	0.000
yz	0.000

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

	x	y	z
x	10.282	-0.051	0.000
y	-0.051	7.418	0.000
z	0.000	0.000	6.990

<r²> (average value of r²) Å²

<r²>	153.573
(<r²>)^1/2	12.392

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-578.838199
Energy at 298.15K	-578.845932
Nuclear repulsion energy	161.877891

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3033	10.06
2	A	3104	3008	21.15
3	A	3089	2993	39.80
4	A	3076	2981	16.93
5	A	3052	2957	7.03
6	A	3028	2934	20.05
7	A	3009	2915	22.80
8	A	1509	1462	5.79
9	A	1502	1455	7.39
10	A	1486	1439	3.79
11	A	1479	1433	3.28
12	A	1419	1375	5.59
13	A	1383	1340	1.28
14	A	1334	1293	26.57
15	A	1283	1243	4.84
16	A	1238	1199	0.40
17	A	1107	1073	0.29
18	A	1082	1048	0.74
19	A	1046	1014	3.50
20	A	903	875	5.78
21	A	860	834	6.54
22	A	794	769	16.17
23	A	644	624	22.67
24	A	423	410	1.76
25	A	294	284	0.81
26	A	210	204	0.97
27	A	133	129	0.85

Unscaled Zero Point Vibrational Energy (zpe) 20808.8 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 20161.7 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 B3LYP/aug-cc-pVQZ

A	B	C
0.39915	0.10782	0.09313

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.176	0.880	0.310
C2	-1.149	0.560	-0.358
C3	-1.818	-0.716	0.144
Cl4	1.463	-0.346	-0.068
H5	0.575	1.832	-0.027
H6	0.090	0.893	1.394
H7	-1.804	1.418	-0.173
H8	-1.001	0.511	-1.438
H9	-2.775	-0.871	-0.354
H10	-1.195	-1.588	-0.047
H11	-2.006	-0.666	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5178	2.5600	1.8169	1.0857	1.0871	2.1076	2.1393	3.4956	2.8461	2.8240
C2	1.5178		1.5260	2.7793	2.1676	2.1712	1.0946	1.0912	2.1668	2.1712	2.1727
C3	2.5600	1.5260		3.3086	3.5000	2.7918	2.1570	2.1624	1.0896	1.0888	1.0913
Cl4	1.8169	2.7793	3.3086		2.3523	2.3564	3.7135	2.9461	4.2798	2.9337	3.7126
H5	1.0857	2.1676	3.5000	2.3523		1.7705	2.4190	2.4938	4.3174	3.8511	3.8012
H6	1.0871	2.1712	2.7918	2.3564	1.7705		2.5136	3.0585	3.7918	3.1436	2.6181
H7	2.1076	1.0946	2.1570	3.7135	2.4190	2.5136		1.7511	2.4932	3.0693	2.5133
H8	2.1393	1.0912	2.1624	2.9461	2.4938	3.0585	1.7511		2.4972	2.5257	3.0738
H9	3.4956	2.1668	1.0896	4.2798	4.3174	3.7918	2.4932	2.4972		1.7620	1.7618
H10	2.8461	2.1712	1.0888	2.9337	3.8511	3.1436	3.0693	2.5257	1.7620		1.7626
H11	2.8240	2.1727	1.0913	3.7126	3.8012	2.6181	2.5133	3.0738	1.7618	1.7626

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	114.499	C1	C2	H7	106.432
C1	C2	H8	109.062	C2	C1	Cl4	112.598
C2	C1	H5	111.656	C2	C1	H6	111.859
C2	C3	H9	110.768	C2	C3	H10	111.165
C2	C3	H11	111.131	C3	C2	H7	109.691
C3	C2	H8	110.320	Cl4	C1	H5	105.489
Cl4	C1	H6	105.713	H5	C1	H6	109.152
H7	C2	H8	106.471	H9	C3	H10	107.968
H9	C3	H11	107.770	H10	C3	H11	107.894

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.484
2	C	-0.325
3	C	-0.848
4	Cl	-0.324
5	H	0.344
6	H	0.281
7	H	0.289
8	H	0.274
9	H	0.293
10	H	0.262
11	H	0.237

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

	x	y	z	Total
	-1.747	1.290	0.293	2.191
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.316	0.242	0.150
y	0.242	-32.312	0.438
z	0.150	0.438	-33.140

Traceless
	x	y	z
x	-2.590	0.242	0.150
y	0.242	1.917	0.438
z	0.150	0.438	0.674

Polar
3z²-r²	1.347
x²-y²	-3.004
xy	0.242
xz	0.150
yz	0.438

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

	x	y	z
x	9.232	-0.353	-0.062
y	-0.353	7.954	0.056
z	-0.062	0.056	7.159

<r²> (average value of r²) Å²

<r²>	132.024
(<r²>)^1/2	11.490

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

using model chemistry: B3LYP/aug-cc-pVQZ

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/aug-cc-pVQZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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