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 BLYP/STO-3G

	hartrees
Energy at 0K	-572.169130
Energy at 298.15K	-572.176429
Nuclear repulsion energy	153.731494

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3124	1.69
2	A'	3251	3007	2.33
3	A'	3232	2991	1.43
4	A'	3214	2973	2.27
5	A'	1648	1524	2.91
6	A'	1619	1498	1.01
7	A'	1584	1465	0.54
8	A'	1526	1412	0.23
9	A'	1440	1333	1.80
10	A'	1327	1228	25.75
11	A'	1156	1070	0.72
12	A'	1068	988	1.46
13	A'	943	872	12.20
14	A'	795	736	20.86
15	A'	357	330	1.76
16	A'	226	209	2.43
17	A"	3379	3126	4.25
18	A"	3359	3108	0.86
19	A"	3344	3094	0.03
20	A"	1640	1518	4.54
21	A"	1370	1267	0.05
22	A"	1299	1202	0.18
23	A"	1123	1039	0.01
24	A"	907	839	1.12
25	A"	774	716	5.32
26	A"	210	195	0.05
27	A"	103	95	1.66

Unscaled Zero Point Vibrational Energy (zpe) 22133.9 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 20478.3 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 BLYP/STO-3G

A	B	C
0.82010	0.07402	0.07070

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	0.946	-0.641	0.000
C3	2.455	-0.202	0.000
Cl4	-1.803	0.102	0.000
H5	0.149	1.236	0.909
H6	0.149	1.236	-0.909
H7	0.732	-1.259	-0.899
H8	0.732	-1.259	0.899
H9	3.108	-1.097	0.000
H10	2.689	0.402	-0.900
H11	2.689	0.402	0.900

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5687	2.5857	1.8736	1.1136	1.1136	2.1996	2.1996	3.5461	2.8431	2.8431
C2	1.5687		1.5714	2.8479	2.2327	2.2327	1.1115	1.1115	2.2093	2.2214	2.2214
C3	2.5857	1.5714		4.2689	2.8655	2.8655	2.2121	2.2121	1.1085	1.1087	1.1087
Cl4	1.8736	2.8479	4.2689		2.4340	2.4340	3.0145	3.0145	5.0553	4.5912	4.5912
H5	1.1136	2.2327	2.8655	2.4340		1.8180	3.1359	2.5626	3.8764	3.2278	2.6733
H6	1.1136	2.2327	2.8655	2.4340	1.8180		2.5626	3.1359	3.8764	2.6733	3.2278
H7	2.1996	1.1115	2.2121	3.0145	3.1359	2.5626		1.7971	2.5450	2.5668	3.1342
H8	2.1996	1.1115	2.2121	3.0145	2.5626	3.1359	1.7971		2.5450	3.1342	2.5668
H9	3.5461	2.2093	1.1085	5.0553	3.8764	3.8764	2.5450	2.5450		1.7984	1.7984
H10	2.8431	2.2214	1.1087	4.5912	3.2278	2.6733	2.5668	3.1342	1.7984		1.7998
H11	2.8431	2.2214	1.1087	4.5912	2.6733	3.2278	3.1342	2.5668	1.7984	1.7998

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	110.867	C1	C2	H7	109.119
C1	C2	H8	109.119	C2	C1	Cl4	111.346
C2	C1	H5	111.564	C2	C1	H6	111.564
C2	C3	H9	109.852	C2	C3	H10	110.783
C2	C3	H11	110.783	C3	C2	H7	109.899
C3	C2	H8	109.899	Cl4	C1	H5	106.339
Cl4	C1	H6	106.339	H5	C1	H6	109.425
H7	C2	H8	107.879	H9	C3	H10	108.412
H9	C3	H11	108.412	H10	C3	H11	108.527

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.094
2	C	-0.122
3	C	-0.212
4	Cl	-0.168
5	H	0.100
6	H	0.100
7	H	0.084
8	H	0.084
9	H	0.080
10	H	0.075
11	H	0.075

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

	x	y	z	Total
	2.422	0.386	0.000	2.453
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.900	0.082	0.000
y	0.082	-30.022	0.000
z	0.000	0.000	-30.335

Traceless
	x	y	z
x	-3.722	0.082	0.000
y	0.082	2.096	0.000
z	0.000	0.000	1.626

Polar
3z²-r²	3.252
x²-y²	-3.878
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	4.776	0.195	0.000
y	0.195	2.575	0.000
z	0.000	0.000	2.441

<r²> (average value of r²) Å²

<r²>	159.427
(<r²>)^1/2	12.626

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-572.168966
Energy at 298.15K	-572.176381
Nuclear repulsion energy	158.006990

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3381	3128	0.90
2	A	3378	3125	3.09
3	A	3354	3103	1.17
4	A	3332	3082	0.54
5	A	3233	2991	2.06
6	A	3228	2986	2.46
7	A	3215	2975	1.99
8	A	1647	1524	3.54
9	A	1638	1515	4.16
10	A	1605	1485	0.32
11	A	1579	1461	1.12
12	A	1527	1413	0.82
13	A	1450	1342	3.76
14	A	1387	1283	23.38
15	A	1331	1231	5.40
16	A	1277	1181	0.99
17	A	1147	1061	1.08
18	A	1117	1034	1.51
19	A	1085	1003	1.93
20	A	939	869	7.09
21	A	892	826	8.56
22	A	831	769	13.69
23	A	709	656	6.96
24	A	421	390	1.22
25	A	277	256	0.97
26	A	197	182	1.10
27	A	120	111	1.27

Unscaled Zero Point Vibrational Energy (zpe) 22147.1 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 20490.5 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/STO-3G

A	B	C
0.37107	0.10432	0.08937

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.173	0.924	0.315
C2	-1.196	0.578	-0.367
C3	-1.827	-0.758	0.153
Cl4	1.490	-0.353	-0.070
H5	0.573	1.898	-0.049
H6	0.083	0.952	1.425
H7	-1.886	1.429	-0.159
H8	-1.049	0.528	-1.468
H9	-2.783	-0.957	-0.370
H10	-1.136	-1.605	-0.035
H11	-2.026	-0.700	1.242

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5692	2.6186	1.8739	1.1138	1.1137	2.1728	2.1984	3.5710	2.8693	2.8865
C2	1.5692		1.5668	2.8585	2.2298	2.2338	1.1145	1.1118	2.2083	2.2093	2.2163
C3	2.6186	1.5668		3.3482	3.5850	2.8618	2.2103	2.2106	1.1083	1.1083	1.1086
Cl4	1.8739	2.8585	3.3482		2.4304	2.4324	3.8180	3.0289	4.3258	2.9091	3.7679
H5	1.1138	2.2298	3.5850	2.4304		1.8190	2.5052	2.5535	4.4178	3.8972	3.8945
H6	1.1137	2.2338	2.8618	2.4324	1.8190		2.5718	3.1358	3.8837	3.1866	2.6849
H7	2.1728	1.1145	2.2103	3.8180	2.5052	2.5718		1.7963	2.5582	3.1276	2.5526
H8	2.1984	1.1118	2.2106	3.0289	2.5535	3.1358	1.7963		2.5336	2.5709	3.1315
H9	3.5710	2.2083	1.1083	4.3258	4.4178	3.8837	2.5582	2.5336		1.8013	1.7996
H10	2.8693	2.2093	1.1083	2.9091	3.8972	3.1866	3.1276	2.5709	1.8013		1.7998
H11	2.8865	2.2163	1.1086	3.7679	3.8945	2.6849	2.5526	3.1315	1.7996	1.7998

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	113.231	C1	C2	H7	106.892
C1	C2	H8	108.968	C2	C1	Cl4	111.931
C2	C1	H5	111.282	C2	C1	H6	111.606
C2	C3	H9	110.095	C2	C3	H10	110.177
C2	C3	H11	110.708	C3	C2	H7	109.903
C3	C2	H8	110.072	Cl4	C1	H5	106.058
Cl4	C1	H6	106.199	H5	C1	H6	109.490
H7	C2	H8	107.577	H9	C3	H10	108.708
H9	C3	H11	108.539	H10	C3	H11	108.561

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.095
2	C	-0.121
3	C	-0.213
4	Cl	-0.169
5	H	0.101
6	H	0.100
7	H	0.079
8	H	0.083
9	H	0.076
10	H	0.085
11	H	0.073

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

	x	y	z	Total
	-1.833	1.395	0.344	2.329
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.784	0.604	0.217
y	0.604	-29.594	0.328
z	0.217	0.328	-30.299

Traceless
	x	y	z
x	-2.837	0.604	0.217
y	0.604	1.947	0.328
z	0.217	0.328	0.890

Polar
3z²-r²	1.780
x²-y²	-3.189
xy	0.604
xz	0.217
yz	0.328

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

	x	y	z
x	3.824	-0.650	-0.167
y	-0.650	3.228	0.155
z	-0.167	0.155	2.508

<r²> (average value of r²) Å²

<r²>	134.969
(<r²>)^1/2	11.618

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

using model chemistry: BLYP/STO-3G

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/STO-3G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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