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(2df,p)

	hartrees
Energy at 0K	-578.646069
Energy at 298.15K	-578.653546
Nuclear repulsion energy	156.290535

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3016	28.86
2	A'	3002	2986	23.98
3	A'	2972	2956	12.02
4	A'	2961	2945	20.28
5	A'	1473	1465	2.82
6	A'	1455	1447	0.46
7	A'	1445	1437	0.85
8	A'	1373	1366	0.60
9	A'	1324	1317	2.70
10	A'	1241	1234	34.80
11	A'	1082	1076	0.40
12	A'	994	989	1.90
13	A'	875	871	11.85
14	A'	692	688	41.58
15	A'	344	342	3.72
16	A'	224	222	2.04
17	A"	3061	3044	24.08
18	A"	3026	3010	32.06
19	A"	3001	2985	0.14
20	A"	1461	1453	5.13
21	A"	1283	1276	0.00
22	A"	1209	1202	0.18
23	A"	1053	1047	0.96
24	A"	846	841	0.07
25	A"	734	730	2.92
26	A"	216	215	0.01
27	A"	112	112	1.45

Unscaled Zero Point Vibrational Energy (zpe) 20244.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 20133.5 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(2df,p)

A	B	C
0.85217	0.07653	0.07314

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.593	0.000
C2	0.927	-0.627	0.000
C3	2.413	-0.202	0.000
Cl4	-1.772	0.104	0.000
H5	0.137	1.215	0.894
H6	0.137	1.215	-0.894
H7	0.709	-1.247	-0.884
H8	0.709	-1.247	0.884
H9	3.068	-1.087	0.000
H10	2.662	0.398	-0.890
H11	2.662	0.398	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5318	2.5409	1.8382	1.0983	1.0983	2.1606	2.1606	3.4978	2.8132	2.8132
C2	1.5318		1.5456	2.7965	2.1948	2.1948	1.1019	1.1019	2.1900	2.2025	2.2025
C3	2.5409	1.5456		4.1967	2.8268	2.8268	2.1857	2.1857	1.1006	1.1021	1.1021
Cl4	1.8382	2.7965	4.1967		2.3831	2.3831	2.9604	2.9604	4.9848	4.5317	4.5317
H5	1.0983	2.1948	2.8268	2.3831		1.7885	3.0907	2.5276	3.8330	3.1977	2.6535
H6	1.0983	2.1948	2.8268	2.3831	1.7885		2.5276	3.0907	3.8330	2.6535	3.1977
H7	2.1606	1.1019	2.1857	2.9604	3.0907	2.5276		1.7689	2.5245	2.5530	3.1092
H8	2.1606	1.1019	2.1857	2.9604	2.5276	3.0907	1.7689		2.5245	3.1092	2.5530
H9	3.4978	2.1900	1.1006	4.9848	3.8330	3.8330	2.5245	2.5245		1.7786	1.7786
H10	2.8132	2.2025	1.1021	4.5317	3.1977	2.6535	2.5530	3.1092	1.7786		1.7803
H11	2.8132	2.2025	1.1021	4.5317	2.6535	3.1977	3.1092	2.5530	1.7786	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	111.311	C1	C2	H7	109.157
C1	C2	H8	109.157	C2	C1	Cl4	111.842
C2	C1	H5	112.074	C2	C1	H6	112.074
C2	C3	H9	110.578	C2	C3	H10	111.482
C2	C3	H11	111.482	C3	C2	H7	110.167
C3	C2	H8	110.167	Cl4	C1	H5	105.717
Cl4	C1	H6	105.717	H5	C1	H6	109.026
H7	C2	H8	106.767	H9	C3	H10	107.693
H9	C3	H11	107.693	H10	C3	H11	107.740

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.127
2	C	-0.111
3	C	-0.349
4	Cl	-0.203
5	H	0.130
6	H	0.130
7	H	0.103
8	H	0.103
9	H	0.110
10	H	0.107
11	H	0.107

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

	x	y	z	Total
	2.293	0.296	0.000	2.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.397	0.116	0.000
y	0.116	-32.322	0.000
z	0.000	0.000	-32.553

Traceless
	x	y	z
x	-2.959	0.116	0.000
y	0.116	1.653	0.000
z	0.000	0.000	1.306

Polar
3z²-r²	2.612
x²-y²	-3.075
xy	0.116
xz	0.000
yz	0.000

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

	x	y	z
x	9.078	-0.027	0.000
y	-0.027	6.074	0.000
z	0.000	0.000	5.786

<r²> (average value of r²) Å²

<r²>	156.196
(<r²>)^1/2	12.498

Conformer 2 (gauche)

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

	hartrees
Energy at 0K	-578.645849
Energy at 298.15K	-578.653459
Nuclear repulsion energy	160.097797

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3047	14.62
2	A	3045	3028	21.53
3	A	3028	3012	37.74
4	A	3007	2990	20.39
5	A	2988	2971	7.48
6	A	2966	2949	19.54
7	A	2937	2921	22.75
8	A	1471	1463	3.74
9	A	1463	1455	4.43
10	A	1441	1433	1.34
11	A	1436	1428	1.78
12	A	1376	1368	2.92
13	A	1339	1331	4.13
14	A	1293	1285	31.61
15	A	1240	1234	8.94
16	A	1196	1189	0.23
17	A	1071	1065	0.71
18	A	1045	1039	0.57
19	A	1012	1007	3.38
20	A	874	869	5.62
21	A	833	829	6.03
22	A	769	764	15.41
23	A	614	611	24.70
24	A	407	405	1.89
25	A	284	283	0.86
26	A	206	205	1.27
27	A	131	130	0.91

Unscaled Zero Point Vibrational Energy (zpe) 20267.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 20155.5 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(2df,p)

A	B	C
0.38994	0.10556	0.09110

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.173	0.894	0.312
C2	-1.164	0.565	-0.361
C3	-1.835	-0.726	0.145
Cl4	1.480	-0.349	-0.068
H5	0.579	1.853	-0.032
H6	0.092	0.905	1.408
H7	-1.827	1.430	-0.172
H8	-1.016	0.518	-1.452
H9	-2.801	-0.886	-0.357
H10	-1.200	-1.604	-0.048
H11	-2.024	-0.678	1.230

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5320	2.5849	1.8431	1.0971	1.0985	2.1256	2.1601	3.5296	2.8723	2.8526
C2	1.5320		1.5405	2.8120	2.1923	2.1956	1.1065	1.1024	2.1876	2.1910	2.1945
C3	2.5849	1.5405		3.3425	3.5371	2.8228	2.1799	2.1844	1.1007	1.0999	1.1025
Cl4	1.8431	2.8120	3.3425		2.3792	2.3825	3.7558	2.9821	4.3236	2.9588	3.7507
H5	1.0971	2.1923	3.5371	2.3792		1.7908	2.4465	2.5187	4.3629	3.8876	3.8436
H6	1.0985	2.1956	2.8228	2.3825	1.7908		2.5397	3.0912	3.8332	3.1753	2.6485
H7	2.1256	1.1065	2.1799	3.7558	2.4465	2.5397		1.7692	2.5201	3.1004	2.5396
H8	2.1601	1.1024	2.1844	2.9821	2.5187	3.0912	1.7692		2.5216	2.5508	3.1054
H9	3.5296	2.1876	1.1007	4.3236	4.3629	3.8332	2.5201	2.5216		1.7812	1.7798
H10	2.8723	2.1910	1.0999	2.9588	3.8876	3.1753	3.1004	2.5508	1.7812		1.7804
H11	2.8526	2.1945	1.1025	3.7507	3.8436	2.6485	2.5396	3.1054	1.7798	1.7804

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	114.554	C1	C2	H7	106.216
C1	C2	H8	109.069	C2	C1	Cl4	112.526
C2	C1	H5	111.925	C2	C1	H6	112.107
C2	C3	H9	110.739	C2	C3	H10	111.059
C2	C3	H11	111.177	C3	C2	H7	109.794
C3	C2	H8	110.384	Cl4	C1	H5	105.193
Cl4	C1	H6	105.363	H5	C1	H6	109.296
H7	C2	H8	106.441	H9	C3	H10	108.078
H9	C3	H11	107.772	H10	C3	H11	107.876

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.129
2	C	-0.124
3	C	-0.332
4	Cl	-0.201
5	H	0.129
6	H	0.130
7	H	0.091
8	H	0.103
9	H	0.102
10	H	0.130
11	H	0.101

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

	x	y	z	Total
	-1.749	1.277	0.293	2.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.673	0.263	0.149
y	0.263	-31.679	0.427
z	0.149	0.427	-32.578

Traceless
	x	y	z
x	-2.544	0.263	0.149
y	0.263	1.946	0.427
z	0.149	0.427	0.598

Polar
3z²-r²	1.195
x²-y²	-2.994
xy	0.263
xz	0.149
yz	0.427

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

	x	y	z
x	8.049	-0.481	-0.096
y	-0.481	6.721	0.093
z	-0.096	0.093	5.897

<r²> (average value of r²) Å²

<r²>	134.066
(<r²>)^1/2	11.579

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

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

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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