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 LSDA/6-31G

	hartrees
Energy at 0K	-576.874744
Energy at 298.15K	-576.882319
Nuclear repulsion energy	156.968070

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3026	16.50
2	A'	3037	2976	17.34
3	A'	2999	2938	10.30
4	A'	2984	2924	17.09
5	A'	1490	1460	17.21
6	A'	1476	1446	3.97
7	A'	1462	1432	2.61
8	A'	1398	1369	15.16
9	A'	1342	1315	8.24
10	A'	1253	1227	15.70
11	A'	1140	1117	0.66
12	A'	1071	1049	4.15
13	A'	925	906	24.59
14	A'	709	695	37.56
15	A'	357	350	4.20
16	A'	226	221	2.96
17	A"	3113	3049	14.36
18	A"	3073	3011	24.02
19	A"	3042	2980	0.30
20	A"	1479	1449	15.95
21	A"	1290	1264	0.06
22	A"	1224	1200	0.05
23	A"	1064	1043	2.66
24	A"	867	849	0.30
25	A"	760	745	8.57
26	A"	230	225	0.03
27	A"	115	113	1.76

Unscaled Zero Point Vibrational Energy (zpe) 20607.9 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 20189.6 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 LSDA/6-31G

A	B	C
0.85285	0.07773	0.07426

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.593	0.000
C2	0.951	-0.570	0.000
C3	2.389	-0.078	0.000
Cl4	-1.769	0.008	0.000
H5	0.106	1.220	0.900
H6	0.106	1.220	-0.900
H7	0.756	-1.203	-0.886
H8	0.756	-1.203	0.886
H9	3.098	-0.922	0.000
H10	2.603	0.539	-0.892
H11	2.603	0.539	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5022	2.4809	1.8627	1.1020	1.1020	2.1405	2.1405	3.4486	2.7517	2.7517
C2	1.5022		1.5195	2.7804	2.1745	2.1745	1.1062	1.1062	2.1756	2.1802	2.1802
C3	2.4809	1.5195		4.1580	2.7755	2.7755	2.1713	2.1713	1.1029	1.1054	1.1054
Cl4	1.8627	2.7804	4.1580		2.4070	2.4070	2.9372	2.9372	4.9546	4.4927	4.4927
H5	1.1020	2.1745	2.7755	2.4070		1.7993	3.0795	2.5087	3.7882	3.1473	2.5876
H6	1.1020	2.1745	2.7755	2.4070	1.7993		2.5087	3.0795	3.7882	2.5876	3.1473
H7	2.1405	1.1062	2.1713	2.9372	3.0795	2.5087		1.7725	2.5192	2.5381	3.0990
H8	2.1405	1.1062	2.1713	2.9372	2.5087	3.0795	1.7725		2.5192	3.0990	2.5381
H9	3.4486	2.1756	1.1029	4.9546	3.7882	3.7882	2.5192	2.5192		1.7823	1.7823
H10	2.7517	2.1802	1.1054	4.4927	3.1473	2.5876	2.5381	3.0990	1.7823		1.7840
H11	2.7517	2.1802	1.1054	4.4927	2.5876	3.1473	3.0990	2.5381	1.7823	1.7840

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	110.376	C1	C2	H7	109.351
C1	C2	H8	109.351	C2	C1	Cl4	110.983
C2	C1	H5	112.315	C2	C1	H6	112.315
C2	C3	H9	111.125	C2	C3	H10	111.342
C2	C3	H11	111.342	C3	C2	H7	110.592
C3	C2	H8	110.592	Cl4	C1	H5	105.682
Cl4	C1	H6	105.682	H5	C1	H6	109.452
H7	C2	H8	106.492	H9	C3	H10	107.624
H9	C3	H11	107.624	H10	C3	H11	107.595

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.506
2	C	-0.290
3	C	-0.510
4	Cl	-0.034
5	H	0.219
6	H	0.219
7	H	0.188
8	H	0.188
9	H	0.183
10	H	0.171
11	H	0.171

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

	x	y	z	Total
	2.644	0.521	0.000	2.694
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.870	-0.180	0.000
y	-0.180	-32.300	0.000
z	0.000	0.000	-32.648

Traceless
	x	y	z
x	-3.396	-0.180	0.000
y	-0.180	1.959	0.000
z	0.000	0.000	1.437

Polar
3z²-r²	2.873
x²-y²	-3.570
xy	-0.180
xz	0.000
yz	0.000

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

	x	y	z
x	8.361	0.300	0.000
y	0.300	5.331	0.000
z	0.000	0.000	5.048

<r²> (average value of r²) Å²

<r²>	154.312
(<r²>)^1/2	12.422

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-576.875716
Energy at 298.15K	-576.883457
Nuclear repulsion energy	161.426672

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3058	8.15
2	A	3094	3031	13.82
3	A	3079	3016	22.78
4	A	3046	2984	15.92
5	A	3025	2963	3.44
6	A	2988	2927	17.25
7	A	2968	2908	14.03
8	A	1488	1458	14.21
9	A	1478	1448	15.42
10	A	1456	1426	14.23
11	A	1453	1424	3.64
12	A	1400	1371	20.37
13	A	1363	1335	0.14
14	A	1302	1276	22.37
15	A	1254	1229	3.45
16	A	1220	1195	0.20
17	A	1130	1107	3.87
18	A	1065	1043	1.44
19	A	1055	1033	1.74
20	A	920	901	16.15
21	A	873	856	3.11
22	A	790	774	26.28
23	A	624	611	22.85
24	A	423	415	2.09
25	A	296	290	1.06
26	A	225	221	2.01
27	A	144	141	1.04

Unscaled Zero Point Vibrational Energy (zpe) 20639.4 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 20220.4 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 LSDA/6-31G

A	B	C
0.38213	0.11066	0.09432

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

Geometric Data calculated at LSDA/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.127	0.925	0.305
C2	-1.168	0.551	-0.357
C3	-1.749	-0.754	0.146
Cl4	1.455	-0.339	-0.066
H5	0.535	1.882	-0.054
H6	0.046	0.937	1.404
H7	-1.876	1.386	-0.169
H8	-1.020	0.512	-1.453
H9	-2.702	-0.993	-0.355
H10	-1.044	-1.584	-0.040
H11	-1.938	-0.712	1.235

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5015	2.5220	1.8708	1.1002	1.1022	2.1096	2.1391	3.4802	2.7898	2.7942
C2	1.5015		1.5145	2.7858	2.1820	2.1734	1.1105	1.1069	2.1761	2.1622	2.1733
C3	2.5220	1.5145		3.2378	3.4927	2.7678	2.1665	2.1661	1.1028	1.1044	1.1057
Cl4	1.8708	2.7858	3.2378		2.4039	2.4034	3.7532	2.9623	4.2179	2.7926	3.6532
H5	1.1002	2.1820	3.4927	2.4039		1.8045	2.4643	2.5001	4.3389	3.8081	3.8081
H6	1.1022	2.1734	2.7678	2.4034	1.8045		2.5241	3.0789	3.7902	3.1027	2.5852
H7	2.1096	1.1105	2.1665	3.7532	2.4643	2.5241		1.7737	2.5245	3.0867	2.5252
H8	2.1391	1.1069	2.1661	2.9623	2.5001	3.0789	1.7737		2.5098	2.5281	3.0931
H9	3.4802	2.1761	1.1028	4.2179	4.3389	3.7902	2.5245	2.5098		1.7874	1.7859
H10	2.7898	2.1622	1.1044	2.7926	3.8081	3.1027	3.0867	2.5281	1.7874		1.7839
H11	2.7942	2.1733	1.1057	3.6532	3.8081	2.5852	2.5252	3.0931	1.7859	1.7839

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	113.476	C1	C2	H7	106.781
C1	C2	H8	109.254	C2	C1	Cl4	110.923
C2	C1	H5	113.099	C2	C1	H6	112.266
C2	C3	H9	111.526	C2	C3	H10	110.319
C2	C3	H11	111.123	C3	C2	H7	110.294
C3	C2	H8	110.478	Cl4	C1	H5	105.045
Cl4	C1	H6	104.922	H5	C1	H6	110.036
H7	C2	H8	106.246	H9	C3	H10	108.160
H9	C3	H11	107.927	H10	C3	H11	107.643

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.494
2	C	-0.304
3	C	-0.496
4	Cl	-0.046
5	H	0.222
6	H	0.219
7	H	0.179
8	H	0.190
9	H	0.171
10	H	0.193
11	H	0.165

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

	x	y	z	Total
	-2.018	1.509	0.342	2.543
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.041	0.547	0.241
y	0.547	-31.593	0.380
z	0.241	0.380	-32.651

Traceless
	x	y	z
x	-2.918	0.547	0.241
y	0.547	2.253	0.380
z	0.241	0.380	0.666

Polar
3z²-r²	1.331
x²-y²	-3.448
xy	0.547
xz	0.241
yz	0.380

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

	x	y	z
x	7.293	-0.755	-0.156
y	-0.755	6.100	0.168
z	-0.156	0.168	5.161

<r²> (average value of r²) Å²

<r²>	130.517
(<r²>)^1/2	11.424

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

using model chemistry: LSDA/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: LSDA/6-31G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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