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/6-31G*

	hartrees
Energy at 0K	-578.633830
Energy at 298.15K	-578.641317
HF Energy	-578.633830
Nuclear repulsion energy	155.940093

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'	3040	3015	34.17
2	A'	3015	2991	26.53
3	A'	2983	2958	13.49
4	A'	2970	2946	22.27
5	A'	1502	1490	3.74
6	A'	1485	1473	0.53
7	A'	1476	1464	1.11
8	A'	1400	1389	0.93
9	A'	1347	1336	5.74
10	A'	1263	1253	35.53
11	A'	1091	1082	0.75
12	A'	998	990	2.37
13	A'	880	873	12.54
14	A'	688	682	44.55
15	A'	345	342	4.39
16	A'	226	225	2.35
17	A"	3073	3048	29.32
18	A"	3034	3010	38.65
19	A"	3011	2987	0.02
20	A"	1491	1478	6.31
21	A"	1298	1288	0.02
22	A"	1225	1215	0.26
23	A"	1072	1063	1.34
24	A"	857	850	0.07
25	A"	743	737	3.53
26	A"	219	217	0.02
27	A"	115	114	1.47

Unscaled Zero Point Vibrational Energy (zpe) 20422.7 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 20257.3 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/6-31G*

A	B	C
0.84956	0.07616	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	0.578	0.000
C2	0.914	-0.657	0.000
C3	2.411	-0.277	0.000
Cl4	-1.771	0.166	0.000
H5	0.191	1.200	0.890
H6	0.191	1.200	-0.890
H7	0.678	-1.277	-0.884
H8	0.678	-1.277	0.884
H9	3.051	-1.175	0.000
H10	2.681	0.319	-0.890
H11	2.681	0.319	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5358	2.5579	1.8178	1.1025	1.1025	2.1638	2.1638	3.5190	2.8368	2.8368
C2	1.5358		1.5445	2.8075	2.1819	2.1819	1.1058	1.1058	2.1996	2.2065	2.2065
C3	2.5579	1.5445		4.2048	2.8107	2.8107	2.1876	2.1876	1.1033	1.1049	1.1049
Cl4	1.8178	2.8075	4.2048		2.3893	2.3893	2.9764	2.9764	5.0049	4.5424	4.5424
H5	1.1025	2.1819	2.8107	2.3893		1.7799	3.0855	2.5242	3.8228	3.1850	2.6412
H6	1.1025	2.1819	2.8107	2.3893	1.7799		2.5242	3.0855	3.8228	2.6412	3.1850
H7	2.1638	1.1058	2.1876	2.9764	3.0855	2.5242		1.7689	2.5349	2.5615	3.1162
H8	2.1638	1.1058	2.1876	2.9764	2.5242	3.0855	1.7689		2.5349	3.1162	2.5615
H9	3.5190	2.1996	1.1033	5.0049	3.8228	3.8228	2.5349	2.5349		1.7785	1.7785
H10	2.8368	2.2065	1.1049	4.5424	3.1850	2.6412	2.5615	3.1162	1.7785		1.7803
H11	2.8368	2.2065	1.1049	4.5424	2.6412	3.1850	3.1162	2.5615	1.7785	1.7803

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	112.277	C1	C2	H7	108.906
C1	C2	H8	108.906	C2	C1	Cl4	113.418
C2	C1	H5	110.511	C2	C1	H6	110.511
C2	C3	H9	111.252	C2	C3	H10	111.702
C2	C3	H11	111.702	C3	C2	H7	110.165
C3	C2	H8	110.165	Cl4	C1	H5	107.256
Cl4	C1	H6	107.256	H5	C1	H6	107.647
H7	C2	H8	106.227	H9	C3	H10	107.299
H9	C3	H11	107.299	H10	C3	H11	107.339

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	-0.323
2	C	-0.205
3	C	-0.413
4	Cl	-0.108
5	H	0.174
6	H	0.174
7	H	0.142
8	H	0.142
9	H	0.143
10	H	0.136
11	H	0.136

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

	x	y	z	Total
	2.360	0.333	0.000	2.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.507	0.076	0.000
y	0.076	-32.378	0.000
z	0.000	0.000	-32.641

Traceless
	x	y	z
x	-2.998	0.076	0.000
y	0.076	1.696	0.000
z	0.000	0.000	1.302

Polar
3z²-r²	2.604
x²-y²	-3.129
xy	0.076
xz	0.000
yz	0.000

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

	x	y	z
x	8.598	0.058	0.000
y	0.058	5.559	0.000
z	0.000	0.000	5.290

<r²> (average value of r²) Å²

<r²>	156.857
(<r²>)^1/2	12.524

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-578.633574
Energy at 298.15K	-578.641209
HF Energy	-578.633574
Nuclear repulsion energy	159.705705

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	3069	3045	19.04
2	A	3050	3026	24.52
3	A	3032	3008	45.04
4	A	3014	2990	22.99
5	A	2993	2969	9.14
6	A	2971	2947	21.20
7	A	2941	2917	24.56
8	A	1501	1489	4.86
9	A	1493	1481	5.15
10	A	1472	1460	1.97
11	A	1467	1455	2.14
12	A	1404	1393	3.87
13	A	1359	1348	3.13
14	A	1315	1304	39.23
15	A	1261	1251	6.54
16	A	1214	1204	0.42
17	A	1085	1076	0.49
18	A	1061	1052	0.95
19	A	1020	1012	3.35
20	A	884	877	5.48
21	A	839	832	7.24
22	A	778	772	16.69
23	A	612	607	27.23
24	A	412	409	2.21
25	A	290	288	0.86
26	A	212	211	1.41
27	A	136	134	0.99

Unscaled Zero Point Vibrational Energy (zpe) 20443.3 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 20277.7 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
0.38873	0.10493	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	0.181	0.884	0.312
C2	-1.165	0.565	-0.361
C3	-1.852	-0.721	0.145
Cl4	1.487	-0.349	-0.068
H5	0.573	1.855	-0.024
H6	0.085	0.903	1.407
H7	-1.822	1.435	-0.173
H8	-1.017	0.515	-1.454
H9	-2.825	-0.866	-0.353
H10	-1.233	-1.609	-0.056
H11	-2.035	-0.674	1.232

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5379	2.5953	1.8361	1.0993	1.1002	2.1334	2.1648	3.5408	2.8895	2.8607
C2	1.5379		1.5433	2.8204	2.1901	2.1919	1.1068	1.1034	2.1916	2.1964	2.1979
C3	2.5953	1.5433		3.3665	3.5414	2.8254	2.1793	2.1863	1.1024	1.1010	1.1038
Cl4	1.8361	2.8204	3.3665		2.3864	2.3898	3.7614	2.9897	4.3523	2.9978	3.7684
H5	1.0993	2.1901	3.5414	2.3864		1.7866	2.4364	2.5230	4.3650	3.9063	3.8433
H6	1.1002	2.1919	2.8254	2.3898	1.7866		2.5332	3.0902	3.8333	3.1921	2.6478
H7	2.1334	1.1068	2.1793	3.7614	2.4364	2.5332		1.7708	2.5161	3.1027	2.5427
H8	2.1648	1.1034	2.1863	2.9897	2.5230	3.0902	1.7708		2.5274	2.5520	3.1087
H9	3.5408	2.1916	1.1024	4.3523	4.3650	3.8333	2.5161	2.5274		1.7818	1.7815
H10	2.8895	2.1964	1.1010	2.9978	3.9063	3.1921	3.1027	2.5520	1.7818		1.7825
H11	2.8607	2.1979	1.1038	3.7684	3.8433	2.6478	2.5427	3.1087	1.7815	1.7825

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	114.768	C1	C2	H7	106.397
C1	C2	H8	108.975	C2	C1	Cl4	113.130
C2	C1	H5	111.205	C2	C1	H6	111.289
C2	C3	H9	110.760	C2	C3	H10	111.221
C2	C3	H11	111.183	C3	C2	H7	109.536
C3	C2	H8	110.291	Cl4	C1	H5	106.039
Cl4	C1	H6	106.234	H5	C1	H6	108.641
H7	C2	H8	106.489	H9	C3	H10	107.925
H9	C3	H11	107.706	H10	C3	H11	107.895

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.318
2	C	-0.211
3	C	-0.404
4	Cl	-0.112
5	H	0.175
6	H	0.174
7	H	0.130
8	H	0.143
9	H	0.134
10	H	0.159
11	H	0.130

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

	x	y	z	Total
	-1.796	1.319	0.306	2.249
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.786	0.326	0.164
y	0.326	-31.722	0.424
z	0.164	0.424	-32.660

Traceless
	x	y	z
x	-2.595	0.326	0.164
y	0.326	2.001	0.424
z	0.164	0.424	0.594

Polar
3z²-r²	1.188
x²-y²	-3.064
xy	0.326
xz	0.164
yz	0.424

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

	x	y	z
x	7.530	-0.623	-0.131
y	-0.623	6.277	0.136
z	-0.131	0.136	5.403

<r²> (average value of r²) Å²

<r²>	134.738
(<r²>)^1/2	11.608

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)

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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-)