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 PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-578.370568
Energy at 298.15K	-578.378073
Nuclear repulsion energy	157.550650

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3031	20.66
2	A'	3008	2977	26.07
3	A'	2989	2958	7.69
4	A'	2976	2945	18.10
5	A'	1459	1444	4.73
6	A'	1441	1426	0.62
7	A'	1432	1417	0.97
8	A'	1357	1343	1.71
9	A'	1316	1303	4.51
10	A'	1231	1218	26.50
11	A'	1089	1077	0.37
12	A'	1023	1013	1.57
13	A'	887	878	15.40
14	A'	727	720	35.33
15	A'	352	348	2.78
16	A'	223	221	1.86
17	A"	3072	3040	25.16
18	A"	3052	3021	17.46
19	A"	3026	2995	0.21
20	A"	1447	1432	6.87
21	A"	1275	1262	0.00
22	A"	1201	1189	0.16
23	A"	1052	1041	1.21
24	A"	840	831	0.13
25	A"	729	722	3.95
26	A"	217	214	0.02
27	A"	114	113	1.40

Unscaled Zero Point Vibrational Energy (zpe) 20297.7 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 20088.6 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 PBEPBE/6-31G(2df,p)

A	B	C
0.85786	0.07811	0.07463

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.908	-0.638	0.000
C3	2.387	-0.231	0.000
Cl4	-1.750	0.128	0.000
H5	0.156	1.208	0.894
H6	0.156	1.208	-0.894
H7	0.680	-1.256	-0.885
H8	0.680	-1.256	0.885
H9	3.037	-1.120	0.000
H10	2.640	0.369	-0.890
H11	2.640	0.369	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5238	2.5230	1.8093	1.1005	1.1005	2.1536	2.1536	3.4831	2.7946	2.7946
C2	1.5238		1.5345	2.7664	2.1849	2.1849	1.1031	1.1031	2.1830	2.1927	2.1927
C3	2.5230	1.5345		4.1532	2.8016	2.8016	2.1792	2.1792	1.1012	1.1028	1.1028
Cl4	1.8093	2.7664	4.1532		2.3665	2.3665	2.9336	2.9336	4.9473	4.4863	4.4863
H5	1.1005	2.1849	2.8016	2.3665		1.7883	3.0842	2.5194	3.8105	3.1718	2.6221
H6	1.1005	2.1849	2.8016	2.3665	1.7883		2.5194	3.0842	3.8105	2.6221	3.1718
H7	2.1536	1.1031	2.1792	2.9336	3.0842	2.5194		1.7700	2.5212	2.5459	3.1038
H8	2.1536	1.1031	2.1792	2.9336	2.5194	3.0842	1.7700		2.5212	3.1038	2.5459
H9	3.4831	2.1830	1.1012	4.9473	3.8105	3.8105	2.5212	2.5212		1.7795	1.7795
H10	2.7946	2.1927	1.1028	4.4863	3.1718	2.6221	2.5459	3.1038	1.7795		1.7808
H11	2.7946	2.1927	1.1028	4.4863	2.6221	3.1718	3.1038	2.5459	1.7795	1.7808

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	111.164	C1	C2	H7	109.085
C1	C2	H8	109.085	C2	C1	Cl4	111.902
C2	C1	H5	111.709	C2	C1	H6	111.709
C2	C3	H9	110.762	C2	C3	H10	111.430
C2	C3	H11	111.430	C3	C2	H7	110.346
C3	C2	H8	110.346	Cl4	C1	H5	106.266
Cl4	C1	H6	106.266	H5	C1	H6	108.680
H7	C2	H8	106.699	H9	C3	H10	107.679
H9	C3	H11	107.679	H10	C3	H11	107.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.196
2	C	-0.180
3	C	-0.420
4	Cl	-0.177
5	H	0.155
6	H	0.155
7	H	0.131
8	H	0.131
9	H	0.137
10	H	0.132
11	H	0.132

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

	x	y	z	Total
	2.223	0.253	0.000	2.237
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.061	0.159	0.000
y	0.159	-32.165	0.000
z	0.000	0.000	-32.362

Traceless
	x	y	z
x	-2.797	0.159	0.000
y	0.159	1.546	0.000
z	0.000	0.000	1.251

Polar
3z²-r²	2.502
x²-y²	-2.896
xy	0.159
xz	0.000
yz	0.000

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

	x	y	z
x	8.942	-0.069	0.000
y	-0.069	6.085	0.000
z	0.000	0.000	5.789

<r²> (average value of r²) Å²

<r²>	153.547
(<r²>)^1/2	12.391

Conformer 2 (gauche)

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Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-578.370580
Energy at 298.15K	-578.378225
Nuclear repulsion energy	161.506347

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3044	11.93
2	A	3070	3039	16.60
3	A	3057	3025	26.32
4	A	3019	2988	19.36
5	A	3007	2976	6.01
6	A	2980	2950	18.47
7	A	2961	2931	18.69
8	A	1457	1442	4.94
9	A	1449	1434	6.24
10	A	1426	1412	2.00
11	A	1421	1406	3.17
12	A	1361	1347	6.04
13	A	1328	1314	1.14
14	A	1283	1270	27.03
15	A	1235	1222	6.68
16	A	1194	1181	0.37
17	A	1079	1068	1.60
18	A	1047	1036	0.92
19	A	1019	1008	2.42
20	A	880	871	10.08
21	A	843	834	3.22
22	A	768	760	19.19
23	A	648	641	17.31
24	A	410	406	1.36
25	A	287	284	0.75
26	A	209	206	1.22
27	A	134	133	0.86

Unscaled Zero Point Vibrational Energy (zpe) 20322.5 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 20113.2 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 PBEPBE/6-31G(2df,p)

A	B	C
0.39327	0.10836	0.09331

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.182	0.886	0.309
C2	-1.151	0.566	-0.357
C3	-1.811	-0.721	0.144
Cl4	1.456	-0.349	-0.069
H5	0.588	1.848	-0.032
H6	0.096	0.902	1.407
H7	-1.814	1.431	-0.162
H8	-1.005	0.524	-1.450
H9	-2.777	-0.890	-0.356
H10	-1.168	-1.594	-0.051
H11	-1.997	-0.677	1.230

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5243	2.5650	1.8140	1.0992	1.1007	2.1219	2.1530	3.5140	2.8462	2.8348
C2	1.5243		1.5307	2.7785	2.1853	2.1860	1.1068	1.1036	2.1819	2.1815	2.1860
C3	2.5650	1.5307		3.2952	3.5196	2.8044	2.1739	2.1773	1.1011	1.1011	1.1031
Cl4	1.8140	2.7785	3.2952		2.3622	2.3647	3.7243	2.9546	4.2775	2.9053	3.7044
H5	1.0992	2.1853	3.5196	2.3622		1.7909	2.4416	2.5106	4.3501	3.8644	3.8277
H6	1.1007	2.1860	2.8044	2.3647	1.7909		2.5274	3.0848	3.8172	3.1551	2.6275
H7	2.1219	1.1068	2.1739	3.7243	2.4416	2.5274		1.7706	2.5197	3.0950	2.5325
H8	2.1530	1.1036	2.1773	2.9546	2.5106	3.0848	1.7706		2.5164	2.5433	3.0999
H9	3.5140	2.1819	1.1011	4.2775	4.3501	3.8172	2.5197	2.5164		1.7824	1.7809
H10	2.8462	2.1815	1.1011	2.9053	3.8644	3.1551	3.0950	2.5433	1.7824		1.7810
H11	2.8348	2.1860	1.1031	3.7044	3.8277	2.6275	2.5325	3.0999	1.7809	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	114.204	C1	C2	H7	106.427
C1	C2	H8	108.980	C2	C1	Cl4	112.384
C2	C1	H5	111.790	C2	C1	H6	111.755
C2	C3	H9	110.951	C2	C3	H10	110.922
C2	C3	H11	111.159	C3	C2	H7	109.982
C3	C2	H8	110.439	Cl4	C1	H5	105.732
Cl4	C1	H6	105.831	H5	C1	H6	108.991
H7	C2	H8	106.455	H9	C3	H10	108.075
H9	C3	H11	107.790	H10	C3	H11	107.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	C	-0.194
3	C	-0.404
4	Cl	-0.177
5	H	0.155
6	H	0.154
7	H	0.121
8	H	0.131
9	H	0.129
10	H	0.154
11	H	0.127

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

	x	y	z	Total
	-1.680	1.248	0.286	2.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.375	0.242	0.136
y	0.242	-31.510	0.422
z	0.136	0.422	-32.397

Traceless
	x	y	z
x	-2.422	0.242	0.136
y	0.242	1.876	0.422
z	0.136	0.422	0.546

Polar
3z²-r²	1.091
x²-y²	-2.865
xy	0.242
xz	0.136
yz	0.422

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

	x	y	z
x	7.964	-0.433	-0.087
y	-0.433	6.707	0.088
z	-0.087	0.088	5.902

<r²> (average value of r²) Å²

<r²>	131.517
(<r²>)^1/2	11.468

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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