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)

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Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-578.643331
Energy at 298.15K	-578.650825
Nuclear repulsion energy	155.974151

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3018	31.48
2	A'	3011	2988	26.63
3	A'	2980	2958	12.76
4	A'	2968	2945	21.56
5	A'	1487	1476	3.37
6	A'	1471	1459	0.55
7	A'	1463	1452	0.98
8	A'	1387	1377	0.73
9	A'	1337	1327	5.21
10	A'	1252	1242	34.73
11	A'	1085	1077	0.61
12	A'	996	988	2.34
13	A'	878	871	12.59
14	A'	685	680	44.28
15	A'	345	342	4.41
16	A'	226	225	2.33
17	A"	3071	3048	27.75
18	A"	3036	3012	36.21
19	A"	3012	2989	0.16
20	A"	1476	1464	5.76
21	A"	1290	1280	0.02
22	A"	1216	1207	0.21
23	A"	1062	1054	1.20
24	A"	852	846	0.07
25	A"	740	734	3.55
26	A"	221	220	0.02
27	A"	115	115	1.43

Unscaled Zero Point Vibrational Energy (zpe) 20351.2 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 20194.5 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 BLYP/6-31G**

A	B	C
0.85117	0.07615	0.07279

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.593	0.000
C2	0.935	-0.622	0.000
C3	2.418	-0.187	0.000
Cl4	-1.779	0.094	0.000
H5	0.135	1.216	0.895
H6	0.135	1.216	-0.895
H7	0.721	-1.243	-0.885
H8	0.721	-1.243	0.885
H9	3.078	-1.069	0.000
H10	2.664	0.414	-0.891
H11	2.664	0.414	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5323	2.5408	1.8472	1.0990	1.0990	2.1617	2.1617	3.4981	2.8144	2.8144
C2	1.5323		1.5457	2.8059	2.1949	2.1949	1.1025	1.1025	2.1898	2.2037	2.2037
C3	2.5408	1.5457		4.2061	2.8254	2.8254	2.1861	2.1861	1.1012	1.1025	1.1025
Cl4	1.8472	2.8059	4.2061		2.3923	2.3923	2.9693	2.9693	4.9941	4.5421	4.5421
H5	1.0990	2.1949	2.8254	2.3923		1.7895	3.0918	2.5280	3.8320	3.1976	2.6528
H6	1.0990	2.1949	2.8254	2.3923	1.7895		2.5280	3.0918	3.8320	2.6528	3.1976
H7	2.1617	1.1025	2.1861	2.9693	3.0918	2.5280		1.7705	2.5243	2.5539	3.1106
H8	2.1617	1.1025	2.1861	2.9693	2.5280	3.0918	1.7705		2.5243	3.1106	2.5539
H9	3.4981	2.1898	1.1012	4.9941	3.8320	3.8320	2.5243	2.5243		1.7789	1.7789
H10	2.8144	2.2037	1.1025	4.5421	3.1976	2.6528	2.5539	3.1106	1.7789		1.7812
H11	2.8144	2.2037	1.1025	4.5421	2.6528	3.1976	3.1106	2.5539	1.7789	1.7812

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	111.271	C1	C2	H7	109.162
C1	C2	H8	109.162	C2	C1	Cl4	111.917
C2	C1	H5	112.001	C2	C1	H6	112.001
C2	C3	H9	110.519	C2	C3	H10	111.541
C2	C3	H11	111.541	C3	C2	H7	110.155
C3	C2	H8	110.155	Cl4	C1	H5	105.767
Cl4	C1	H6	105.767	H5	C1	H6	109.008
H7	C2	H8	106.824	H9	C3	H10	107.649
H9	C3	H11	107.649	H10	C3	H11	107.762

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.248
2	C	-0.134
3	C	-0.293
4	Cl	-0.111
5	H	0.138
6	H	0.138
7	H	0.105
8	H	0.105
9	H	0.103
10	H	0.098
11	H	0.098

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

	x	y	z	Total
	2.361	0.336	0.000	2.385
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.435	0.072	0.000
y	0.072	-32.369	0.000
z	0.000	0.000	-32.675

Traceless
	x	y	z
x	-2.913	0.072	0.000
y	0.072	1.686	0.000
z	0.000	0.000	1.227

Polar
3z²-r²	2.455
x²-y²	-3.066
xy	0.072
xz	0.000
yz	0.000

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

	x	y	z
x	8.704	0.058	0.000
y	0.058	5.630	0.000
z	0.000	0.000	5.350

<r²> (average value of r²) Å²

<r²>	156.838
(<r²>)^1/2	12.523

Conformer 2 (gauche)

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Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-578.643132
Energy at 298.15K	-578.650755
Nuclear repulsion energy	159.752991

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3051	17.37
2	A	3055	3032	22.80
3	A	3038	3014	41.48
4	A	3016	2993	23.56
5	A	2998	2975	7.69
6	A	2973	2950	21.19
7	A	2945	2923	23.16
8	A	1486	1474	4.38
9	A	1478	1467	4.87
10	A	1457	1446	1.85
11	A	1452	1440	2.01
12	A	1391	1380	3.66
13	A	1348	1338	2.84
14	A	1302	1292	36.95
15	A	1251	1241	7.33
16	A	1205	1195	0.37
17	A	1077	1069	0.61
18	A	1052	1044	0.91
19	A	1015	1007	3.42
20	A	878	871	5.84
21	A	835	829	6.90
22	A	773	767	16.79
23	A	609	604	27.01
24	A	411	408	2.26
25	A	288	286	0.89
26	A	209	207	1.44
27	A	134	133	0.97

Unscaled Zero Point Vibrational Energy (zpe) 20373.5 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 20216.6 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 BLYP/6-31G**

A	B	C
0.38879	0.10499	0.09056

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.169	0.897	0.310
C2	-1.170	0.564	-0.359
C3	-1.837	-0.730	0.145
Cl4	1.486	-0.349	-0.067
H5	0.572	1.857	-0.040
H6	0.089	0.915	1.406
H7	-1.833	1.428	-0.162
H8	-1.027	0.523	-1.451
H9	-2.805	-0.889	-0.355
H10	-1.202	-1.606	-0.056
H11	-2.022	-0.688	1.231

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5327	2.5884	1.8513	1.0979	1.0991	2.1243	2.1614	3.5326	2.8777	2.8566
C2	1.5327		1.5407	2.8226	2.1921	2.1954	1.1070	1.1030	2.1880	2.1914	2.1954
C3	2.5884	1.5407		3.3511	3.5397	2.8298	2.1802	2.1848	1.1012	1.1002	1.1028
Cl4	1.8513	2.8226	3.3511		2.3877	2.3910	3.7654	2.9977	4.3343	2.9675	3.7552
H5	1.0979	2.1921	3.5397	2.3877		1.7912	2.4456	2.5158	4.3640	3.8912	3.8491
H6	1.0991	2.1954	2.8298	2.3910	1.7912		2.5330	3.0923	3.8384	3.1878	2.6562
H7	2.1243	1.1070	2.1802	3.7654	2.4456	2.5330		1.7696	2.5205	3.1010	2.5406
H8	2.1614	1.1030	2.1848	2.9977	2.5158	3.0923	1.7696		2.5215	2.5513	3.1065
H9	3.5326	2.1880	1.1012	4.3343	4.3640	3.8384	2.5205	2.5215		1.7813	1.7805
H10	2.8777	2.1914	1.1002	2.9675	3.8912	3.1878	3.1010	2.5513	1.7813		1.7810
H11	2.8566	2.1954	1.1028	3.7552	3.8491	2.6562	2.5406	3.1065	1.7805	1.7810

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	114.748	C1	C2	H7	106.048
C1	C2	H8	109.092	C2	C1	Cl4	112.708
C2	C1	H5	111.820	C2	C1	H6	112.010
C2	C3	H9	110.732	C2	C3	H10	111.055
C2	C3	H11	111.217	C3	C2	H7	109.775
C3	C2	H8	110.371	Cl4	C1	H5	105.239
Cl4	C1	H6	105.412	H5	C1	H6	109.234
H7	C2	H8	106.404	H9	C3	H10	108.035
H9	C3	H11	107.777	H10	C3	H11	107.885

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.243
2	C	-0.140
3	C	-0.284
4	Cl	-0.115
5	H	0.138
6	H	0.138
7	H	0.094
8	H	0.106
9	H	0.094
10	H	0.120
11	H	0.092

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

	x	y	z	Total
	-1.798	1.310	0.306	2.245
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.761	0.356	0.173
y	0.356	-31.706	0.405
z	0.173	0.405	-32.670

Traceless
	x	y	z
x	-2.573	0.356	0.173
y	0.356	2.010	0.405
z	0.173	0.405	0.563

Polar
3z²-r²	1.127
x²-y²	-3.055
xy	0.356
xz	0.173
yz	0.405

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

	x	y	z
x	7.620	-0.613	-0.127
y	-0.613	6.354	0.132
z	-0.127	0.132	5.463

<r²> (average value of r²) Å²

<r²>	134.682
(<r²>)^1/2	11.605

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

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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