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	-578.593821
Energy at 298.15K	-578.601296
Nuclear repulsion energy	153.630311

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'	3047	3024	41.60
2	A'	3038	3015	13.84
3	A'	2986	2963	13.45
4	A'	2968	2946	28.31
5	A'	1518	1506	6.92
6	A'	1504	1492	2.06
7	A'	1487	1475	1.07
8	A'	1420	1409	3.07
9	A'	1349	1339	3.49
10	A'	1259	1250	33.67
11	A'	1105	1097	1.16
12	A'	997	989	5.48
13	A'	890	884	14.23
14	A'	640	635	47.78
15	A'	333	331	6.79
16	A'	223	221	3.22
17	A"	3110	3087	22.68
18	A"	3044	3021	48.14
19	A"	3018	2995	0.00
20	A"	1507	1495	8.30
21	A"	1305	1295	0.05
22	A"	1233	1224	0.08
23	A"	1057	1049	1.41
24	A"	869	863	0.13
25	A"	759	754	4.99
26	A"	226	224	0.05
27	A"	108	107	1.80

Unscaled Zero Point Vibrational Energy (zpe) 20499.8 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 20344.0 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
0.83509	0.07354	0.07032

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	0.613	0.000
C2	0.991	-0.554	0.000
C3	2.457	-0.038	0.000
Cl4	-1.821	-0.029	0.000
H5	0.067	1.236	0.902
H6	0.067	1.236	-0.902
H7	0.814	-1.186	-0.887
H8	0.814	-1.186	0.887
H9	3.162	-0.887	0.000
H10	2.669	0.576	-0.893
H11	2.669	0.576	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5313	2.5422	1.9305	1.0981	1.0981	2.1651	2.1651	3.4994	2.8143	2.8143
C2	1.5313		1.5546	2.8605	2.2075	2.2075	1.1037	1.1037	2.1960	2.2111	2.2111
C3	2.5422	1.5546		4.2782	2.8549	2.8549	2.1924	2.1924	1.1028	1.1041	1.1041
Cl4	1.9305	2.8605	4.2782		2.4448	2.4448	3.0115	3.0115	5.0558	4.6170	4.6170
H5	1.0981	2.2075	2.8549	2.4448		1.8032	3.1028	2.5352	3.8597	3.2287	2.6840
H6	1.0981	2.2075	2.8549	2.4448	1.8032		2.5352	3.1028	3.8597	2.6840	3.2287
H7	2.1651	1.1037	2.1924	3.0115	3.1028	2.5352		1.7748	2.5277	2.5583	3.1169
H8	2.1651	1.1037	2.1924	3.0115	2.5352	3.1028	1.7748		2.5277	3.1169	2.5583
H9	3.4994	2.1960	1.1028	5.0558	3.8597	3.8597	2.5277	2.5277		1.7832	1.7832
H10	2.8143	2.2111	1.1041	4.6170	3.2287	2.6840	2.5583	3.1169	1.7832		1.7861
H11	2.8143	2.2111	1.1041	4.6170	2.6840	3.2287	3.1169	2.5583	1.7832	1.7861

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	110.935	C1	C2	H7	109.429
C1	C2	H8	109.429	C2	C1	Cl4	110.916
C2	C1	H5	113.152	C2	C1	H6	113.152
C2	C3	H9	110.299	C2	C3	H10	111.410
C2	C3	H11	111.410	C3	C2	H7	109.968
C3	C2	H8	109.968	Cl4	C1	H5	104.258
Cl4	C1	H6	104.258	H5	C1	H6	110.375
H7	C2	H8	107.027	H9	C3	H10	107.802
H9	C3	H11	107.802	H10	C3	H11	107.967

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	-0.356
2	C	-0.190
3	C	-0.374
4	Cl	-0.095
5	H	0.174
6	H	0.174
7	H	0.140
8	H	0.140
9	H	0.135
10	H	0.127
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
	2.813	0.600	0.000	2.876
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.367	-0.273	0.000
y	-0.273	-32.386	0.000
z	0.000	0.000	-32.792

Traceless
	x	y	z
x	-3.778	-0.273	0.000
y	-0.273	2.193	0.000
z	0.000	0.000	1.585

Polar
3z²-r²	3.170
x²-y²	-3.981
xy	-0.273
xz	0.000
yz	0.000

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

	x	y	z
x	8.819	0.398	0.000
y	0.398	5.301	0.000
z	0.000	0.000	4.992

<r²> (average value of r²) Å²

<r²>	161.435
(<r²>)^1/2	12.706

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-578.593695
Energy at 298.15K	-578.601300
Nuclear repulsion energy	157.497124

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	3113	3089	16.40
2	A	3060	3037	24.96
3	A	3043	3020	58.80
4	A	3040	3017	7.46
5	A	3001	2978	9.78
6	A	2972	2950	24.29
7	A	2933	2911	23.81
8	A	1516	1504	7.91
9	A	1507	1496	7.08
10	A	1484	1473	5.05
11	A	1482	1471	1.10
12	A	1423	1412	4.93
13	A	1371	1361	3.54
14	A	1313	1303	30.90
15	A	1258	1248	11.40
16	A	1215	1206	0.08
17	A	1089	1081	0.98
18	A	1059	1051	0.81
19	A	1031	1023	4.26
20	A	894	887	6.61
21	A	842	836	8.48
22	A	788	782	18.29
23	A	559	554	31.64
24	A	409	406	3.75
25	A	285	282	1.43
26	A	208	206	1.81
27	A	129	128	1.24

Unscaled Zero Point Vibrational Energy (zpe) 20511.4 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 20355.5 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
0.37624	0.10204	0.08788

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	0.118	0.935	0.314
C2	-1.197	0.553	-0.369
C3	-1.838	-0.756	0.150
Cl4	1.521	-0.344	-0.066
H5	0.530	1.886	-0.048
H6	0.051	0.936	1.410
H7	-1.891	1.402	-0.196
H8	-1.039	0.496	-1.461
H9	-2.796	-0.950	-0.361
H10	-1.173	-1.616	-0.030
H11	-2.037	-0.699	1.235

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5311	2.5912	1.9358	1.0973	1.0984	2.1253	2.1643	3.5358	2.8802	2.8574
C2	1.5311		1.5467	2.8781	2.2053	2.2073	1.1103	1.1045	2.1937	2.1953	2.2011
C3	2.5912	1.5467		3.3905	3.5531	2.8319	2.1860	2.1909	1.1029	1.1018	1.1046
Cl4	1.9358	2.8781	3.3905		2.4401	2.4449	3.8350	3.0344	4.3689	2.9791	3.8046
H5	1.0973	2.2053	3.5531	2.4401		1.8052	2.4736	2.5278	4.3816	3.8940	3.8622
H6	1.0984	2.2073	2.8319	2.4449	1.8052		2.5633	3.1028	3.8469	3.1759	2.6579
H7	2.1253	1.1103	2.1860	3.8350	2.4736	2.5633		1.7736	2.5247	3.1066	2.5460
H8	2.1643	1.1045	2.1909	3.0344	2.5278	3.1028	1.7736		2.5269	2.5550	3.1130
H9	3.5358	2.1937	1.1029	4.3689	4.3816	3.8469	2.5247	2.5269		1.7855	1.7847
H10	2.8802	2.1953	1.1018	2.9791	3.8940	3.1759	3.1066	2.5550	1.7855		1.7852
H11	2.8574	2.2011	1.1046	3.8046	3.8622	2.6579	2.5460	3.1130	1.7847	1.7852

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	114.680	C1	C2	H7	106.051
C1	C2	H8	109.339	C2	C1	Cl4	111.702
C2	C1	H5	113.042	C2	C1	H6	113.135
C2	C3	H9	110.661	C2	C3	H10	110.850
C2	C3	H11	111.142	C3	C2	H7	109.624
C3	C2	H8	110.341	Cl4	C1	H5	103.649
Cl4	C1	H6	103.932	H5	C1	H6	110.604
H7	C2	H8	106.408	H9	C3	H10	108.164
H9	C3	H11	107.892	H10	C3	H11	108.010

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.348
2	C	-0.200
3	C	-0.364
4	Cl	-0.101
5	H	0.174
6	H	0.174
7	H	0.129
8	H	0.142
9	H	0.123
10	H	0.152
11	H	0.120

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

	x	y	z	Total
	-2.200	1.554	0.352	2.716
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.455	0.581	0.262
y	0.581	-31.703	0.403
z	0.262	0.403	-32.766

Traceless
	x	y	z
x	-3.220	0.581	0.262
y	0.581	2.407	0.403
z	0.262	0.403	0.813

Polar
3z²-r²	1.626
x²-y²	-3.752
xy	0.581
xz	0.262
yz	0.403

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

	x	y	z
x	7.563	-0.893	-0.182
y	-0.893	6.131	0.179
z	-0.182	0.179	5.109

<r²> (average value of r²) Å²

<r²>	137.956
(<r²>)^1/2	11.745

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-)