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)

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Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-577.011491
Energy at 298.15K	-577.019026
Nuclear repulsion energy	159.865059

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3023	12.00
2	A'	2992	2959	25.73
3	A'	2973	2941	6.60
4	A'	2964	2931	11.47
5	A'	1433	1417	12.60
6	A'	1415	1399	1.58
7	A'	1408	1393	2.01
8	A'	1340	1325	6.79
9	A'	1309	1295	7.92
10	A'	1212	1199	13.39
11	A'	1108	1096	0.39
12	A'	1054	1043	1.28
13	A'	900	890	19.62
14	A'	751	743	27.00
15	A'	361	357	2.22
16	A'	222	220	1.64
17	A"	3051	3018	16.94
18	A"	3037	3004	10.22
19	A"	3008	2975	0.16
20	A"	1417	1402	11.92
21	A"	1260	1246	0.00
22	A"	1189	1176	0.21
23	A"	1043	1032	1.72
24	A"	834	825	0.21
25	A"	728	720	5.41
26	A"	212	210	0.01
27	A"	117	115	1.35

Unscaled Zero Point Vibrational Energy (zpe) 20196.4 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 19976.3 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 LSDA/cc-pVTZ

A	B	C
0.87352	0.08099	0.07735

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.574	0.000
C2	0.893	-0.627	0.000
C3	2.342	-0.213	0.000
Cl4	-1.720	0.118	0.000
H5	0.165	1.196	0.891
H6	0.165	1.196	-0.891
H7	0.662	-1.246	-0.882
H8	0.662	-1.246	0.882
H9	3.010	-1.085	0.000
H10	2.585	0.391	-0.887
H11	2.585	0.391	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.4963	2.4708	1.7795	1.0992	1.0992	2.1278	2.1278	3.4367	2.7393	2.7393
C2	1.4963		1.5075	2.7171	2.1559	2.1559	1.1015	1.1015	2.1663	2.1654	2.1654
C3	2.4708	1.5075		4.0759	2.7426	2.7426	2.1600	2.1600	1.0981	1.1006	1.1006
Cl4	1.7795	2.7171	4.0759		2.3468	2.3468	2.8837	2.8837	4.8809	4.4044	4.4044
H5	1.0992	2.1559	2.7426	2.3468		1.7823	3.0584	2.4921	3.7540	3.1096	2.5510
H6	1.0992	2.1559	2.7426	2.3468	1.7823		2.4921	3.0584	3.7540	2.5510	3.1096
H7	2.1278	1.1015	2.1600	2.8837	3.0584	2.4921		1.7633	2.5129	2.5255	3.0832
H8	2.1278	1.1015	2.1600	2.8837	2.4921	3.0584	1.7633		2.5129	3.0832	2.5255
H9	3.4367	2.1663	1.0981	4.8809	3.7540	3.7540	2.5129	2.5129		1.7738	1.7738
H10	2.7393	2.1654	1.1006	4.4044	3.1096	2.5510	2.5255	3.0832	1.7738		1.7741
H11	2.7393	2.1654	1.1006	4.4044	2.5510	3.1096	3.0832	2.5255	1.7738	1.7741

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	110.683	C1	C2	H7	109.038
C1	C2	H8	109.038	C2	C1	Cl4	111.795
C2	C1	H5	111.406	C2	C1	H6	111.406
C2	C3	H9	111.520	C2	C3	H10	111.299
C2	C3	H11	111.299	C3	C2	H7	110.809
C3	C2	H8	110.809	Cl4	C1	H5	106.831
Cl4	C1	H6	106.831	H5	C1	H6	108.329
H7	C2	H8	106.344	H9	C3	H10	107.554
H9	C3	H11	107.554	H10	C3	H11	107.407

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.184
2	C	-0.219
3	C	-0.358
4	Cl	-0.139
5	H	0.139
6	H	0.139
7	H	0.132
8	H	0.132
9	H	0.127
10	H	0.115
11	H	0.115

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

	x	y	z	Total
	2.115	0.245	0.000	2.129
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.505	0.082	0.000
y	0.082	-32.874	0.000
z	0.000	0.000	-32.915

Traceless
	x	y	z
x	-2.610	0.082	0.000
y	0.082	1.335	0.000
z	0.000	0.000	1.275

Polar
3z²-r²	2.550
x²-y²	-2.631
xy	0.082
xz	0.000
yz	0.000

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

	x	y	z
x	9.707	-0.021	0.000
y	-0.021	6.791	0.000
z	0.000	0.000	6.295

<r²> (average value of r²) Å²

<r²>	149.459
(<r²>)^1/2	12.225

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-577.012378
Energy at 298.15K	-577.020098
Nuclear repulsion energy	164.403568

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3027	10.40
2	A	3060	3027	6.23
3	A	3044	3011	16.03
4	A	3005	2973	15.55
5	A	2990	2957	5.09
6	A	2968	2936	17.67
7	A	2955	2922	12.65
8	A	1430	1414	8.80
9	A	1420	1404	13.04
10	A	1401	1386	5.71
11	A	1394	1379	6.86
12	A	1346	1331	12.85
13	A	1320	1305	1.36
14	A	1267	1253	16.30
15	A	1225	1211	3.21
16	A	1190	1177	0.42
17	A	1096	1084	2.45
18	A	1047	1035	0.63
19	A	1016	1005	1.86
20	A	900	891	12.19
21	A	847	838	1.77
22	A	769	761	23.28
23	A	667	660	10.76
24	A	418	413	1.05
25	A	292	288	0.67
26	A	220	218	1.29
27	A	145	143	0.73

Unscaled Zero Point Vibrational Energy (zpe) 20244.9 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 20024.2 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 LSDA/cc-pVTZ

A	B	C
0.39606	0.11511	0.09825

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.172	0.887	0.303
C2	-1.135	0.562	-0.350
C3	-1.738	-0.726	0.142
Cl4	1.413	-0.343	-0.069
H5	0.578	1.846	-0.038
H6	0.080	0.907	1.399
H7	-1.817	1.408	-0.153
H8	-0.989	0.528	-1.442
H9	-2.691	-0.945	-0.356
H10	-1.053	-1.566	-0.044
H11	-1.925	-0.685	1.227

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.4966	2.5044	1.7859	1.0970	1.0995	2.1056	2.1264	3.4620	2.7631	2.7789
C2	1.4966		1.5045	2.7182	2.1642	2.1571	1.1042	1.1021	2.1661	2.1509	2.1599
C3	2.5044	1.5045		3.1808	3.4661	2.7475	2.1553	2.1544	1.0979	1.0997	1.1009
Cl4	1.7859	2.7182	3.1808		2.3430	2.3432	3.6743	2.9005	4.1577	2.7526	3.5971
H5	1.0970	2.1642	3.4661	2.3430		1.7876	2.4377	2.4833	4.3109	3.7823	3.7788
H6	1.0995	2.1571	2.7475	2.3432	1.7876		2.5011	3.0586	3.7669	3.0791	2.5666
H7	2.1056	1.1042	2.1553	3.6743	2.4377	2.5011		1.7666	2.5185	3.0719	2.5091
H8	2.1264	1.1021	2.1544	2.9005	2.4833	3.0586	1.7666		2.4989	2.5179	3.0771
H9	3.4620	2.1661	1.0979	4.1577	4.3109	3.7669	2.5185	2.4989		1.7790	1.7773
H10	2.7631	2.1509	1.0997	2.7526	3.7823	3.0791	3.0719	2.5179	1.7790		1.7751
H11	2.7789	2.1599	1.1009	3.5971	3.7788	2.5666	2.5091	3.0771	1.7773	1.7751

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	113.125	C1	C2	H7	107.151
C1	C2	H8	108.873	C2	C1	Cl4	111.503
C2	C1	H5	112.196	C2	C1	H6	111.469
C2	C3	H9	111.733	C2	C3	H10	110.407
C2	C3	H11	111.050	C3	C2	H7	110.482
C3	C2	H8	110.539	Cl4	C1	H5	106.259
Cl4	C1	H6	106.153	H5	C1	H6	108.946
H7	C2	H8	106.394	H9	C3	H10	108.096
H9	C3	H11	107.856	H10	C3	H11	107.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.198
2	C	-0.226
3	C	-0.342
4	Cl	-0.139
5	H	0.151
6	H	0.142
7	H	0.122
8	H	0.131
9	H	0.122
10	H	0.126
11	H	0.111

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

	x	y	z	Total
	-1.571	1.231	0.270	2.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.838	0.193	0.116
y	0.193	-32.169	0.415
z	0.116	0.415	-33.034

Traceless
	x	y	z
x	-2.236	0.193	0.116
y	0.193	1.767	0.415
z	0.116	0.415	0.469

Polar
3z²-r²	0.938
x²-y²	-2.669
xy	0.193
xz	0.116
yz	0.415

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

	x	y	z
x	8.641	-0.396	-0.064
y	-0.396	7.454	0.116
z	-0.064	0.116	6.489

<r²> (average value of r²) Å²

<r²>	126.717
(<r²>)^1/2	11.257

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

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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