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 mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-578.732392
Energy at 298.15K	-578.740022
Nuclear repulsion energy	158.738462

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3007	21.84
2	A'	3103	2963	23.08
3	A'	3077	2938	8.96
4	A'	3060	2922	19.73
5	A'	1510	1441	5.73
6	A'	1493	1425	0.57
7	A'	1487	1420	1.52
8	A'	1411	1347	1.82
9	A'	1375	1313	6.77
10	A'	1283	1225	24.68
11	A'	1128	1077	0.49
12	A'	1060	1012	1.58
13	A'	918	877	14.75
14	A'	762	728	36.07
15	A'	365	348	2.67
16	A'	232	222	1.87
17	A"	3169	3025	18.41
18	A"	3141	2999	24.10
19	A"	3116	2975	0.05
20	A"	1499	1431	7.48
21	A"	1323	1263	0.00
22	A"	1248	1191	0.16
23	A"	1096	1046	1.11
24	A"	869	830	0.13
25	A"	750	716	3.95
26	A"	225	215	0.01
27	A"	119	113	1.51

Unscaled Zero Point Vibrational Energy (zpe) 20983.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 20033.2 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.87007	0.07927	0.07573

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.584	0.000
C2	0.897	-0.638	0.000
C3	2.370	-0.243	0.000
Cl4	-1.736	0.136	0.000
H5	0.159	1.200	0.886
H6	0.159	1.200	-0.886
H7	0.667	-1.249	-0.878
H8	0.667	-1.249	0.878
H9	3.008	-1.130	0.000
H10	2.625	0.349	-0.883
H11	2.625	0.349	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5156	2.5105	1.7928	1.0909	1.0909	2.1392	2.1392	3.4622	2.7797	2.7797
C2	1.5156		1.5255	2.7441	2.1698	2.1698	1.0939	1.0939	2.1682	2.1778	2.1778
C3	2.5105	1.5255		4.1237	2.7855	2.7855	2.1639	2.1639	1.0922	1.0939	1.0939
Cl4	1.7928	2.7441	4.1237		2.3467	2.3467	2.9094	2.9094	4.9102	4.4548	4.4548
H5	1.0909	2.1698	2.7855	2.3467		1.7722	3.0608	2.5016	3.7859	3.1524	2.6090
H6	1.0909	2.1698	2.7855	2.3467	1.7722		2.5016	3.0608	3.7859	2.6090	3.1524
H7	2.1392	1.0939	2.1639	2.9094	3.0608	2.5016		1.7552	2.5031	2.5277	3.0806
H8	2.1392	1.0939	2.1639	2.9094	2.5016	3.0608	1.7552		2.5031	3.0806	2.5277
H9	3.4622	2.1682	1.0922	4.9102	3.7859	3.7859	2.5031	2.5031		1.7649	1.7649
H10	2.7797	2.1778	1.0939	4.4548	3.1524	2.6090	2.5277	3.0806	1.7649		1.7667
H11	2.7797	2.1778	1.0939	4.4548	2.6090	3.1524	3.0806	2.5277	1.7649	1.7667

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	111.278	C1	C2	H7	109.055
C1	C2	H8	109.055	C2	C1	Cl4	111.807
C2	C1	H5	111.668	C2	C1	H6	111.668
C2	C3	H9	110.755	C2	C3	H10	111.424
C2	C3	H11	111.424	C3	C2	H7	110.317
C3	C2	H8	110.317	Cl4	C1	H5	106.379
Cl4	C1	H6	106.379	H5	C1	H6	108.645
H7	C2	H8	106.696	H9	C3	H10	107.672
H9	C3	H11	107.672	H10	C3	H11	107.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.227
3	C	-0.459
4	Cl	-0.175
5	H	0.173
6	H	0.173
7	H	0.150
8	H	0.150
9	H	0.154
10	H	0.147
11	H	0.147

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

	x	y	z	Total
	2.248	0.263	0.000	2.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.026	0.191	0.000
y	0.191	-31.976	0.000
z	0.000	0.000	-32.163

Traceless
	x	y	z
x	-2.956	0.191	0.000
y	0.191	1.618	0.000
z	0.000	0.000	1.338

Polar
3z²-r²	2.676
x²-y²	-3.050
xy	0.191
xz	0.000
yz	0.000

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

	x	y	z
x	8.572	-0.041	0.000
y	-0.041	5.916	0.000
z	0.000	0.000	5.649

<r²> (average value of r²) Å²

<r²>	151.533
(<r²>)^1/2	12.310

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-578.732247
Energy at 298.15K	-578.740009
Nuclear repulsion energy	162.680794

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3029	10.15
2	A	3159	3016	17.59
3	A	3145	3002	28.57
4	A	3113	2972	19.01
5	A	3101	2960	5.00
6	A	3065	2926	18.38
7	A	3054	2915	19.95
8	A	1508	1440	5.07
9	A	1501	1433	7.06
10	A	1481	1414	2.91
11	A	1476	1409	3.42
12	A	1416	1351	6.64
13	A	1381	1319	0.40
14	A	1335	1274	28.57
15	A	1285	1227	4.85
16	A	1240	1184	0.53
17	A	1117	1067	1.05
18	A	1089	1039	1.08
19	A	1056	1008	2.67
20	A	911	869	9.72
21	A	871	832	3.69
22	A	796	760	19.86
23	A	677	647	16.92
24	A	423	404	1.35
25	A	296	282	0.72
26	A	215	206	1.13
27	A	136	130	0.92

Unscaled Zero Point Vibrational Energy (zpe) 21008.2 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 20056.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.39917	0.10984	0.09462

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.185	0.878	0.309
C2	-1.142	0.563	-0.356
C3	-1.801	-0.715	0.144
Cl4	1.445	-0.347	-0.068
H5	0.587	1.832	-0.030
H6	0.097	0.895	1.396
H7	-1.799	1.421	-0.164
H8	-0.995	0.518	-1.439
H9	-2.761	-0.876	-0.353
H10	-1.169	-1.583	-0.052
H11	-1.985	-0.668	1.221

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5166	2.5510	1.7974	1.0897	1.0910	2.1106	2.1391	3.4913	2.8319	2.8164
C2	1.5166		1.5225	2.7577	2.1691	2.1712	1.0972	1.0942	2.1662	2.1684	2.1715
C3	2.5510	1.5225		3.2742	3.4959	2.7864	2.1577	2.1621	1.0923	1.0919	1.0941
Cl4	1.7974	2.7577	3.2742		2.3424	2.3461	3.6960	2.9294	4.2489	2.8921	3.6790
H5	1.0897	2.1691	3.4959	2.3424		1.7751	2.4251	2.4932	4.3181	3.8406	3.7993
H6	1.0910	2.1712	2.7864	2.3461	1.7751		2.5115	3.0615	3.7898	3.1372	2.6099
H7	2.1106	1.0972	2.1577	3.6960	2.4251	2.5115		1.7570	2.4969	3.0716	2.5138
H8	2.1391	1.0942	2.1621	2.9294	2.4932	3.0615	1.7570		2.4982	2.5239	3.0765
H9	3.4913	2.1662	1.0923	4.2489	4.3181	3.7898	2.4969	2.4982		1.7678	1.7669
H10	2.8319	2.1684	1.0919	2.8921	3.8406	3.1372	3.0716	2.5239	1.7678		1.7674
H11	2.8164	2.1715	1.0941	3.6790	3.7993	2.6099	2.5138	3.0765	1.7669	1.7674

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	114.151	C1	C2	H7	106.598
C1	C2	H8	108.957	C2	C1	Cl4	112.357
C2	C1	H5	111.615	C2	C1	H6	111.697
C2	C3	H9	110.801	C2	C3	H10	110.999
C2	C3	H11	111.120	C3	C2	H7	109.839
C3	C2	H8	110.362	Cl4	C1	H5	105.830
Cl4	C1	H6	106.030	H5	C1	H6	108.980
H7	C2	H8	106.604	H9	C3	H10	108.063
H9	C3	H11	107.825	H10	C3	H11	107.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.239
3	C	-0.445
4	Cl	-0.176
5	H	0.175
6	H	0.173
7	H	0.139
8	H	0.150
9	H	0.146
10	H	0.168
11	H	0.142

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

	x	y	z	Total
	-1.699	1.284	0.301	2.150
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.289	0.266	0.136
y	0.266	-31.335	0.439
z	0.136	0.439	-32.198

Traceless
	x	y	z
x	-2.522	0.266	0.136
y	0.266	1.908	0.439
z	0.136	0.439	0.614

Polar
3z²-r²	1.228
x²-y²	-2.953
xy	0.266
xz	0.136
yz	0.439

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

	x	y	z
x	7.649	-0.445	-0.102
y	-0.445	6.518	0.094
z	-0.102	0.094	5.753

<r²> (average value of r²) Å²

<r²>	129.889
(<r²>)^1/2	11.397

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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