CCCBDB calculation results Page

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

Conformer 1 (anti)

Jump to S1C2

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-575.789649
Energy at 298.15K	-575.797135
Nuclear repulsion energy	153.516811

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3031	25.95
2	A'	3042	3025	13.52
3	A'	3001	2984	6.73
4	A'	2976	2960	20.03
5	A'	1536	1527	7.00
6	A'	1519	1510	3.03
7	A'	1496	1488	1.50
8	A'	1423	1415	4.75
9	A'	1342	1334	2.98
10	A'	1247	1240	30.62
11	A'	1099	1093	2.59
12	A'	966	961	6.41
13	A'	879	874	13.80
14	A'	642	638	45.85
15	A'	334	332	6.08
16	A'	222	221	3.26
17	A"	3118	3101	13.62
18	A"	3050	3033	29.97
19	A"	3024	3007	3.10
20	A"	1531	1523	8.91
21	A"	1323	1316	0.07
22	A"	1235	1228	0.02
23	A"	1054	1049	1.36
24	A"	865	860	0.20
25	A"	754	750	5.90
26	A"	232	231	0.08
27	A"	110	109	1.72

Unscaled Zero Point Vibrational Energy (zpe) 20531.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 20419.0 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 BLYP/3-21G

A	B	C
0.82343	0.07372	0.07042

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.627	0.000
C2	0.991	-0.544	0.000
C3	2.458	-0.008	0.000
Cl4	-1.818	-0.056	0.000
H5	0.056	1.242	0.905
H6	0.056	1.242	-0.905
H7	0.817	-1.167	-0.891
H8	0.817	-1.167	0.891
H9	3.166	-0.853	0.000
H10	2.652	0.606	-0.895
H11	2.652	0.606	0.895

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5337	2.5388	1.9424	1.0962	1.0962	2.1634	2.1634	3.4951	2.7988	2.7988
C2	1.5337		1.5616	2.8511	2.2096	2.2096	1.1017	1.1017	2.1973	2.2092	2.2092
C3	2.5388	1.5616		4.2765	2.8551	2.8551	2.1979	2.1979	1.1021	1.1028	1.1028
Cl4	1.9424	2.8511	4.2765		2.4537	2.4537	2.9952	2.9952	5.0478	4.6065	4.6065
H5	1.0962	2.2096	2.8551	2.4537		1.8109	3.1003	2.5265	3.8576	3.2222	2.6721
H6	1.0962	2.2096	2.8551	2.4537	1.8109		2.5265	3.1003	3.8576	2.6721	3.2222
H7	2.1634	1.1017	2.1979	2.9952	3.1003	2.5265		1.7829	2.5327	2.5516	3.1149
H8	2.1634	1.1017	2.1979	2.9952	2.5265	3.1003	1.7829		2.5327	3.1149	2.5516
H9	3.4951	2.1973	1.1021	5.0478	3.8576	3.8576	2.5327	2.5327		1.7872	1.7872
H10	2.7988	2.2092	1.1028	4.6065	3.2222	2.6721	2.5516	3.1149	1.7872		1.7903
H11	2.7988	2.2092	1.1028	4.6065	2.6721	3.2222	3.1149	2.5516	1.7872	1.7903

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	110.213	C1	C2	H7	109.251
C1	C2	H8	109.251	C2	C1	Cl4	109.653
C2	C1	H5	113.274	C2	C1	H6	113.274
C2	C3	H9	109.957	C2	C3	H10	110.847
C2	C3	H11	110.847	C3	C2	H7	110.032
C3	C2	H8	110.032	Cl4	C1	H5	104.221
Cl4	C1	H6	104.221	H5	C1	H6	111.382
H7	C2	H8	108.021	H9	C3	H10	108.294
H9	C3	H11	108.294	H10	C3	H11	108.520

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.462
2	C	-0.354
3	C	-0.524
4	Cl	-0.092
5	H	0.233
6	H	0.233
7	H	0.204
8	H	0.204
9	H	0.192
10	H	0.183
11	H	0.183

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

	x	y	z	Total
	2.838	0.645	0.000	2.910
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.441	-0.303	0.000
y	-0.303	-32.418	0.000
z	0.000	0.000	-32.817

Traceless
	x	y	z
x	-3.823	-0.303	0.000
y	-0.303	2.211	0.000
z	0.000	0.000	1.612

Polar
3z²-r²	3.225
x²-y²	-4.023
xy	-0.303
xz	0.000
yz	0.000

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

	x	y	z
x	8.550	0.478	0.000
y	0.478	5.003	0.000
z	0.000	0.000	4.676

<r²> (average value of r²) Å²

<r²>	161.230
(<r²>)^1/2	12.698

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-575.789869
Energy at 298.15K	-575.797505
Nuclear repulsion energy	157.896213

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3101	9.93
2	A	3060	3043	16.42
3	A	3050	3033	24.76
4	A	3041	3024	22.37
5	A	3013	2997	4.36
6	A	2980	2964	18.08
7	A	2948	2931	14.54
8	A	1539	1531	7.23
9	A	1530	1522	7.93
10	A	1497	1489	6.04
11	A	1492	1484	2.29
12	A	1425	1418	7.09
13	A	1368	1361	1.65
14	A	1322	1314	21.71
15	A	1251	1244	15.25
16	A	1218	1211	0.10
17	A	1085	1079	0.46
18	A	1056	1050	1.28
19	A	1004	999	4.15
20	A	889	884	5.79
21	A	829	824	9.97
22	A	785	781	20.13
23	A	566	563	28.73
24	A	410	407	3.17
25	A	287	286	1.34
26	A	214	213	1.93
27	A	137	136	1.24

Unscaled Zero Point Vibrational Energy (zpe) 20555.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 20442.8 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 BLYP/3-21G

A	B	C
0.36750	0.10452	0.08941

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.105	0.956	0.320
C2	-1.198	0.554	-0.380
C3	-1.798	-0.774	0.156
Cl4	1.503	-0.343	-0.067
H5	0.523	1.901	-0.045
H6	0.030	0.945	1.414
H7	-1.915	1.382	-0.214
H8	-1.019	0.485	-1.466
H9	-2.730	-1.019	-0.379
H10	-1.079	-1.595	0.012
H11	-2.025	-0.691	1.232

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5331	2.5775	1.9471	1.0957	1.0964	2.1332	2.1621	3.5256	2.8292	2.8432
C2	1.5331		1.5527	2.8633	2.2112	2.2092	1.1084	1.1024	2.1960	2.1874	2.1985
C3	2.5775	1.5527		3.3369	3.5475	2.8075	2.1910	2.1959	1.1019	1.1007	1.1034
Cl4	1.9471	2.8633	3.3369		2.4484	2.4536	3.8321	3.0007	4.2983	2.8709	3.7762
H5	1.0957	2.2112	3.5475	2.4484		1.8124	2.4991	2.5301	4.3844	3.8458	3.8527
H6	1.0964	2.2092	2.8075	2.4536	1.8124		2.5747	3.0992	3.8331	3.1060	2.6334
H7	2.1332	1.1084	2.1910	3.8321	2.4991	2.5747		1.7818	2.5413	3.1006	2.5303
H8	2.1621	1.1024	2.1959	3.0007	2.5301	3.0992	1.7818		2.5243	2.5520	3.1104
H9	3.5256	2.1960	1.1019	4.2983	4.3844	3.8331	2.5413	2.5243		1.7915	1.7890
H10	2.8292	2.1874	1.1007	2.8709	3.8458	3.1060	3.1006	2.5520	1.7915		1.7895
H11	2.8432	2.1985	1.1034	3.7762	3.8527	2.6334	2.5303	3.1104	1.7890	1.7895

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	113.288	C1	C2	H7	106.615
C1	C2	H8	109.155	C2	C1	Cl4	110.157
C2	C1	H5	113.475	C2	C1	H6	113.266
C2	C3	H9	110.477	C2	C3	H10	109.877
C2	C3	H11	110.592	C3	C2	H7	109.711
C3	C2	H8	110.440	Cl4	C1	H5	103.594
Cl4	C1	H6	103.916	H5	C1	H6	111.535
H7	C2	H8	107.400	H9	C3	H10	108.851
H9	C3	H11	108.427	H10	C3	H11	108.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.458
2	C	-0.360
3	C	-0.520
4	Cl	-0.096
5	H	0.235
6	H	0.233
7	H	0.195
8	H	0.205
9	H	0.181
10	H	0.210
11	H	0.176

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

	x	y	z	Total
	-2.194	1.553	0.354	2.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.493	0.575	0.242
y	0.575	-31.729	0.413
z	0.242	0.413	-32.793

Traceless
	x	y	z
x	-3.232	0.575	0.242
y	0.575	2.414	0.413
z	0.242	0.413	0.818

Polar
3z²-r²	1.635
x²-y²	-3.764
xy	0.575
xz	0.242
yz	0.413

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

	x	y	z
x	7.225	-0.887	-0.195
y	-0.887	5.859	0.186
z	-0.195	0.186	4.795

<r²> (average value of r²) Å²

<r²>	136.208
(<r²>)^1/2	11.671

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

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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