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 B3LYP/CEP-31G*

	hartrees
Energy at 0K	-36.093069
Energy at 298.15K	-36.100577
Nuclear repulsion energy	69.308180

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3006	54.93
2	A'	3093	2987	34.34
3	A'	3066	2961	14.00
4	A'	3041	2936	32.00
5	A'	1507	1456	7.15
6	A'	1491	1440	0.69
7	A'	1484	1433	2.02
8	A'	1410	1361	1.58
9	A'	1364	1317	11.91
10	A'	1272	1228	31.60
11	A'	1110	1072	1.54
12	A'	1028	993	2.08
13	A'	896	865	15.64
14	A'	716	692	45.62
15	A'	350	338	4.13
16	A'	227	220	2.38
17	A"	3160	3051	50.52
18	A"	3119	3012	50.93
19	A"	3095	2989	5.61
20	A"	1497	1446	9.66
21	A"	1307	1263	0.11
22	A"	1226	1184	0.33
23	A"	1077	1040	1.86
24	A"	854	825	0.06
25	A"	735	710	6.15
26	A"	215	208	0.01
27	A"	114	110	1.50

Unscaled Zero Point Vibrational Energy (zpe) 20783.6 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 20070.7 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 B3LYP/CEP-31G*

A	B	C
0.84262	0.07652	0.07308

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.594	0.000
C2	0.926	-0.635	0.000
C3	2.414	-0.195	0.000
Cl4	-1.773	0.103	0.000
H5	0.142	1.215	0.897
H6	0.142	1.215	-0.897
H7	0.710	-1.252	-0.888
H8	0.710	-1.252	0.888
H9	3.078	-1.076	0.000
H10	2.655	0.409	-0.893
H11	2.655	0.409	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5391	2.5398	1.8395	1.1001	1.1001	2.1684	2.1684	3.5023	2.8076	2.8076
C2	1.5391		1.5516	2.7975	2.2005	2.2005	1.1031	1.1031	2.1968	2.2086	2.2086
C3	2.5398	1.5516		4.1971	2.8203	2.8203	2.1935	2.1935	1.1035	1.1050	1.1050
Cl4	1.8395	2.7975	4.1971		2.3895	2.3895	2.9640	2.9640	4.9918	4.5273	4.5273
H5	1.1001	2.2005	2.8203	2.3895		1.7938	3.0979	2.5318	3.8307	3.1890	2.6390
H6	1.1001	2.2005	2.8203	2.3895	1.7938		2.5318	3.0979	3.8307	2.6390	3.1890
H7	2.1684	1.1031	2.1935	2.9640	3.0979	2.5318		1.7766	2.5357	2.5582	3.1175
H8	2.1684	1.1031	2.1935	2.9640	2.5318	3.0979	1.7766		2.5357	3.1175	2.5582
H9	3.5023	2.1968	1.1035	4.9918	3.8307	3.8307	2.5357	2.5357		1.7842	1.7842
H10	2.8076	2.2086	1.1050	4.5273	3.1890	2.6390	2.5582	3.1175	1.7842		1.7867
H11	2.8076	2.2086	1.1050	4.5273	2.6390	3.1890	3.1175	2.5582	1.7842	1.7867

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	110.522	C1	C2	H7	109.196
C1	C2	H8	109.196	C2	C1	Cl4	111.486
C2	C1	H5	111.898	C2	C1	H6	111.898
C2	C3	H9	110.524	C2	C3	H10	111.363
C2	C3	H11	111.363	C3	C2	H7	110.291
C3	C2	H8	110.291	Cl4	C1	H5	105.999
Cl4	C1	H6	105.999	H5	C1	H6	109.226
H7	C2	H8	107.276	H9	C3	H10	107.772
H9	C3	H11	107.772	H10	C3	H11	107.890

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.334
2	C	-0.130
3	C	-0.487
4	Cl	-0.166
5	H	0.180
6	H	0.180
7	H	0.147
8	H	0.147
9	H	0.184
10	H	0.140
11	H	0.140

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

	x	y	z	Total
	2.461	0.336	0.000	2.484
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.995	0.225	0.000
y	0.225	-31.490	0.000
z	0.000	0.000	-31.517

Traceless
	x	y	z
x	-3.491	0.225	0.000
y	0.225	1.766	0.000
z	0.000	0.000	1.726

Polar
3z²-r²	3.451
x²-y²	-3.505
xy	0.225
xz	0.000
yz	0.000

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

	x	y	z
x	8.863	0.156	0.000
y	0.156	5.380	0.000
z	0.000	0.000	4.860

<r²> (average value of r²) Å²

<r²>	109.376
(<r²>)^1/2	10.458

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-36.092750
Energy at 298.15K	-36.100399
Nuclear repulsion energy	70.356179

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3050	31.62
2	A	3129	3022	42.64
3	A	3111	3004	68.81
4	A	3096	2990	29.54
5	A	3085	2979	8.15
6	A	3046	2941	29.58
7	A	3030	2926	38.57
8	A	1507	1455	6.25
9	A	1500	1449	9.11
10	A	1481	1430	2.45
11	A	1474	1423	5.17
12	A	1416	1367	5.84
13	A	1368	1321	0.61
14	A	1326	1280	41.50
15	A	1272	1228	4.10
16	A	1218	1177	0.92
17	A	1097	1059	0.82
18	A	1073	1036	1.88
19	A	1035	999	2.85
20	A	891	861	8.95
21	A	852	823	5.14
22	A	779	752	24.05
23	A	637	615	24.33
24	A	410	396	1.72
25	A	288	278	0.95
26	A	210	203	1.08
27	A	132	128	1.09

Unscaled Zero Point Vibrational Energy (zpe) 20809.5 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 20095.8 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 B3LYP/CEP-31G*

A	B	C
0.38676	0.10569	0.09120

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.175	0.896	0.318
C2	-1.164	0.568	-0.368
C3	-1.832	-0.729	0.148
Cl4	1.477	-0.350	-0.069
H5	0.582	1.858	-0.023
H6	0.085	0.902	1.414
H7	-1.832	1.432	-0.177
H8	-1.009	0.517	-1.459
H9	-2.801	-0.894	-0.355
H10	-1.192	-1.606	-0.045
H11	-2.018	-0.674	1.236

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5395	2.5874	1.8430	1.0994	1.1002	2.1349	2.1687	3.5367	2.8734	2.8485
C2	1.5395		1.5475	2.8123	2.1987	2.2023	1.1081	1.1035	2.1945	2.1983	2.2010
C3	2.5874	1.5475		3.3378	3.5429	2.8180	2.1853	2.1937	1.1040	1.1026	1.1054
Cl4	1.8430	2.8123	3.3378		2.3825	2.3884	3.7595	2.9776	4.3219	2.9500	3.7448
H5	1.0994	2.1987	3.5429	2.3825		1.7962	2.4563	2.5291	4.3738	3.8921	3.8416
H6	1.1002	2.2023	2.8180	2.3884	1.7962		2.5472	3.0992	3.8323	3.1703	2.6343
H7	2.1349	1.1081	2.1853	3.7595	2.4563	2.5472		1.7771	2.5259	3.1074	2.5429
H8	2.1687	1.1035	2.1937	2.9776	2.5291	3.0992	1.7771		2.5336	2.5576	3.1146
H9	3.5367	2.1945	1.1040	4.3219	4.3738	3.8323	2.5259	2.5336		1.7868	1.7869
H10	2.8734	2.1983	1.1026	2.9500	3.8921	3.1703	3.1074	2.5576	1.7868		1.7864
H11	2.8485	2.2010	1.1054	3.7448	3.8416	2.6343	2.5429	3.1146	1.7869	1.7864

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	113.893	C1	C2	H7	106.334
C1	C2	H8	109.162	C2	C1	Cl4	112.176
C2	C1	H5	111.768	C2	C1	H6	112.004
C2	C3	H9	110.603	C2	C3	H10	110.981
C2	C3	H11	111.033	C3	C2	H7	109.645
C3	C2	H8	110.566	Cl4	C1	H5	105.324
Cl4	C1	H6	105.696	H5	C1	H6	109.489
H7	C2	H8	106.933	H9	C3	H10	108.141
H9	C3	H11	107.953	H10	C3	H11	108.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.347
2	C	-0.125
3	C	-0.485
4	Cl	-0.185
5	H	0.206
6	H	0.183
7	H	0.123
8	H	0.155
9	H	0.169
10	H	0.168
11	H	0.140

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

	x	y	z	Total
	-1.920	1.404	0.321	2.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.176	0.133	0.059
y	0.133	-30.772	0.540
z	0.059	0.540	-31.606

Traceless
	x	y	z
x	-2.987	0.133	0.059
y	0.133	2.119	0.540
z	0.059	0.540	0.868

Polar
3z²-r²	1.735
x²-y²	-3.404
xy	0.133
xz	0.059
yz	0.540

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

	x	y	z
x	7.326	-0.695	-0.179
y	-0.695	6.299	0.188
z	-0.179	0.188	5.087

<r²> (average value of r²) Å²

<r²>	97.182
(<r²>)^1/2	9.858

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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