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 B3PW91/6-31G*

	hartrees
Energy at 0K	-578.645570
Energy at 298.15K	-578.653190
Nuclear repulsion energy	158.104608

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3005	26.95
2	A'	3103	2969	26.26
3	A'	3074	2941	11.06
4	A'	3057	2925	22.00
5	A'	1532	1466	6.89
6	A'	1517	1451	0.80
7	A'	1511	1446	1.77
8	A'	1434	1372	2.56
9	A'	1392	1331	10.63
10	A'	1303	1247	24.15
11	A'	1131	1082	0.95
12	A'	1057	1011	2.12
13	A'	919	879	15.15
14	A'	751	719	39.69
15	A'	364	348	3.26
16	A'	234	224	2.22
17	A"	3166	3029	23.70
18	A"	3134	2998	31.09
19	A"	3111	2976	0.02
20	A"	1523	1457	8.88
21	A"	1334	1276	0.03
22	A"	1261	1206	0.28
23	A"	1113	1064	1.52
24	A"	880	841	0.11
25	A"	758	725	4.57
26	A"	225	216	0.02
27	A"	120	115	1.55

Unscaled Zero Point Vibrational Energy (zpe) 21071.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20159.4 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 B3PW91/6-31G*

A	B	C
0.86611	0.07855	0.07505

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.584	0.000
C2	0.905	-0.636	0.000
C3	2.380	-0.231	0.000
Cl4	-1.746	0.129	0.000
H5	0.158	1.202	0.888
H6	0.158	1.202	-0.888
H7	0.681	-1.250	-0.880
H8	0.681	-1.250	0.880
H9	3.023	-1.118	0.000
H10	2.633	0.363	-0.886
H11	2.633	0.363	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5195	2.5159	1.8043	1.0932	1.0932	2.1454	2.1454	3.4694	2.7869	2.7869
C2	1.5195		1.5293	2.7593	2.1736	2.1736	1.0963	1.0963	2.1721	2.1836	2.1836
C3	2.5159	1.5293		4.1416	2.7889	2.7889	2.1677	2.1677	1.0951	1.0964	1.0964
Cl4	1.8043	2.7593	4.1416		2.3593	2.3593	2.9268	2.9268	4.9294	4.4738	4.4738
H5	1.0932	2.1736	2.7889	2.3593		1.7760	3.0677	2.5068	3.7915	3.1581	2.6129
H6	1.0932	2.1736	2.7889	2.3593	1.7760		2.5068	3.0677	3.7915	2.6129	3.1581
H7	2.1454	1.0963	2.1677	2.9268	3.0677	2.5068		1.7605	2.5057	2.5322	3.0873
H8	2.1454	1.0963	2.1677	2.9268	2.5068	3.0677	1.7605		2.5057	3.0873	2.5322
H9	3.4694	2.1721	1.0951	4.9294	3.7915	3.7915	2.5057	2.5057		1.7690	1.7690
H10	2.7869	2.1836	1.0964	4.4738	3.1581	2.6129	2.5322	3.0873	1.7690		1.7718
H11	2.7869	2.1836	1.0964	4.4738	2.6129	3.1581	3.0873	2.5322	1.7690	1.7718

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	111.221	C1	C2	H7	109.136
C1	C2	H8	109.136	C2	C1	Cl4	111.950
C2	C1	H5	111.553	C2	C1	H6	111.553
C2	C3	H9	110.629	C2	C3	H10	111.471
C2	C3	H11	111.471	C3	C2	H7	110.207
C3	C2	H8	110.207	Cl4	C1	H5	106.431
Cl4	C1	H6	106.431	H5	C1	H6	108.641
H7	C2	H8	106.822	H9	C3	H10	107.647
H9	C3	H11	107.647	H10	C3	H11	107.800

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.418
2	C	-0.306
3	C	-0.519
4	Cl	-0.083
5	H	0.213
6	H	0.213
7	H	0.186
8	H	0.186
9	H	0.182
10	H	0.173
11	H	0.173

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

	x	y	z	Total
	2.330	0.295	0.000	2.348
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.263	0.144	0.000
y	0.144	-32.115	0.000
z	0.000	0.000	-32.343

Traceless
	x	y	z
x	-3.034	0.144	0.000
y	0.144	1.688	0.000
z	0.000	0.000	1.345

Polar
3z²-r²	2.691
x²-y²	-3.148
xy	0.144
xz	0.000
yz	0.000

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

	x	y	z
x	8.158	0.040	0.000
y	0.040	5.444	0.000
z	0.000	0.000	5.202

<r²> (average value of r²) Å²

<r²>	152.769
(<r²>)^1/2	12.360

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-578.645309
Energy at 298.15K	-578.653065
Nuclear repulsion energy	162.001421

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3030	14.40
2	A	3151	3015	20.80
3	A	3136	3000	35.75
4	A	3109	2974	24.77
5	A	3096	2962	4.25
6	A	3061	2929	20.47
7	A	3048	2916	22.19
8	A	1532	1465	6.67
9	A	1526	1459	7.59
10	A	1505	1440	3.80
11	A	1501	1436	4.06
12	A	1439	1377	7.27
13	A	1396	1335	0.53
14	A	1354	1295	34.37
15	A	1300	1244	2.75
16	A	1253	1199	0.66
17	A	1124	1075	0.57
18	A	1100	1052	1.61
19	A	1062	1016	2.84
20	A	913	874	9.29
21	A	875	837	5.45
22	A	802	767	20.72
23	A	669	640	20.33
24	A	426	407	1.58
25	A	298	285	0.73
26	A	216	207	1.23
27	A	137	131	0.95

Unscaled Zero Point Vibrational Energy (zpe) 21096.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20182.9 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 B3PW91/6-31G*

A	B	C
0.39766	0.10856	0.09360

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.183	0.880	0.308
C2	-1.148	0.563	-0.356
C3	-1.811	-0.717	0.144
Cl4	1.456	-0.347	-0.068
H5	0.580	1.839	-0.033
H6	0.093	0.902	1.397
H7	-1.805	1.423	-0.162
H8	-1.004	0.519	-1.442
H9	-2.775	-0.874	-0.352
H10	-1.182	-1.590	-0.056
H11	-1.993	-0.673	1.224

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5202	2.5596	1.8075	1.0924	1.0935	2.1134	2.1453	3.5011	2.8454	2.8260
C2	1.5202		1.5257	2.7730	2.1720	2.1746	1.0997	1.0968	2.1705	2.1741	2.1770
C3	2.5596	1.5257		3.2945	3.5043	2.7962	2.1616	2.1664	1.0952	1.0945	1.0967
Cl4	1.8075	2.7730	3.2945		2.3549	2.3588	3.7114	2.9480	4.2727	2.9162	3.6976
H5	1.0924	2.1720	3.5043	2.3549		1.7776	2.4246	2.4980	4.3261	3.8553	3.8093
H6	1.0935	2.1746	2.7962	2.3588	1.7776		2.5110	3.0685	3.7999	3.1544	2.6198
H7	2.1134	1.0997	2.1616	3.7114	2.4246	2.5110		1.7604	2.5002	3.0786	2.5196
H8	2.1453	1.0968	2.1664	2.9480	2.4980	3.0685	1.7604		2.5024	2.5299	3.0837
H9	3.5011	2.1705	1.0952	4.2727	4.3261	3.7999	2.5002	2.5024		1.7713	1.7710
H10	2.8454	2.1741	1.0945	2.9162	3.8553	3.1544	3.0786	2.5299	1.7713		1.7718
H11	2.8260	2.1770	1.0967	3.6976	3.8093	2.6198	2.5196	3.0837	1.7710	1.7718

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	114.354	C1	C2	H7	106.436
C1	C2	H8	109.050	C2	C1	Cl4	112.593
C2	C1	H5	111.423	C2	C1	H6	111.563
C2	C3	H9	110.751	C2	C3	H10	111.079
C2	C3	H11	111.173	C3	C2	H7	109.775
C3	C2	H8	110.332	Cl4	C1	H5	105.952
Cl4	C1	H6	106.176	H5	C1	H6	108.819
H7	C2	H8	106.542	H9	C3	H10	107.985
H9	C3	H11	107.797	H10	C3	H11	107.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.414
2	C	-0.312
3	C	-0.510
4	Cl	-0.090
5	H	0.216
6	H	0.213
7	H	0.174
8	H	0.187
9	H	0.174
10	H	0.195
11	H	0.167

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

	x	y	z	Total
	-1.763	1.330	0.314	2.230
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.517	0.340	0.160
y	0.340	-31.461	0.432
z	0.160	0.432	-32.369

Traceless
	x	y	z
x	-2.602	0.340	0.160
y	0.340	1.982	0.432
z	0.160	0.432	0.620

Polar
3z²-r²	1.241
x²-y²	-3.056
xy	0.340
xz	0.160
yz	0.432

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

	x	y	z
x	7.183	-0.588	-0.137
y	-0.588	6.118	0.138
z	-0.137	0.138	5.304

<r²> (average value of r²) Å²

<r²>	131.096
(<r²>)^1/2	11.450

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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