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 HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-577.248780
Energy at 298.15K	-577.256642
Nuclear repulsion energy	158.846654

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	2941	40.69
2	A'	3222	2934	33.93
3	A'	3179	2894	11.37
4	A'	3155	2873	30.85
5	A'	1628	1482	5.68
6	A'	1615	1470	1.11
7	A'	1610	1466	2.14
8	A'	1538	1400	0.57
9	A'	1501	1367	9.11
10	A'	1399	1274	32.34
11	A'	1201	1094	0.54
12	A'	1100	1002	1.53
13	A'	964	878	9.85
14	A'	783	713	57.25
15	A'	385	350	4.19
16	A'	254	231	2.27
17	A"	3286	2992	19.19
18	A"	3223	2934	51.31
19	A"	3197	2911	4.38
20	A"	1615	1470	6.60
21	A"	1429	1301	0.04
22	A"	1353	1232	0.20
23	A"	1189	1082	0.43
24	A"	937	853	0.05
25	A"	803	731	2.11
26	A"	251	228	0.01
27	A"	125	114	1.85

Unscaled Zero Point Vibrational Energy (zpe) 22085.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 20106.7 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 HF/aug-cc-pVTZ

A	B	C
0.87654	0.07907	0.07554

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.588	0.000
C2	0.901	-0.632	0.000
C3	2.375	-0.235	0.000
Cl4	-1.740	0.128	0.000
H5	0.149	1.195	0.878
H6	0.149	1.195	-0.878
H7	0.679	-1.237	-0.871
H8	0.679	-1.237	0.871
H9	3.006	-1.115	0.000
H10	2.626	0.352	-0.877
H11	2.626	0.352	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5164	2.5135	1.7993	1.0780	1.0780	2.1328	2.1328	3.4547	2.7787	2.7787
C2	1.5164		1.5267	2.7477	2.1623	2.1623	1.0832	1.0832	2.1597	2.1710	2.1710
C3	2.5135	1.5267		4.1306	2.7880	2.7880	2.1540	2.1540	1.0829	1.0845	1.0845
Cl4	1.7993	2.7477	4.1306		2.3400	2.3400	2.9103	2.9103	4.9056	4.4586	4.4586
H5	1.0780	2.1623	2.7880	2.3400		1.7562	3.0422	2.4894	3.7778	3.1510	2.6171
H6	1.0780	2.1623	2.7880	2.3400	1.7562		2.4894	3.0422	3.7778	2.6171	3.1510
H7	2.1328	1.0832	2.1540	2.9103	3.0422	2.4894		1.7411	2.4877	2.5135	3.0611
H8	2.1328	1.0832	2.1540	2.9103	2.4894	3.0422	1.7411		2.4877	3.0611	2.5135
H9	3.4547	2.1597	1.0829	4.9056	3.7778	3.7778	2.4877	2.4877		1.7506	1.7506
H10	2.7787	2.1710	1.0845	4.4586	3.1510	2.6171	2.5135	3.0611	1.7506		1.7535
H11	2.7787	2.1710	1.0845	4.4586	2.6171	3.1510	3.0611	2.5135	1.7506	1.7535

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	111.374	C1	C2	H7	109.118
C1	C2	H8	109.118	C2	C1	Cl4	111.647
C2	C1	H5	111.797	C2	C1	H6	111.797
C2	C3	H9	110.557	C2	C3	H10	111.367
C2	C3	H11	111.367	C3	C2	H7	110.080
C3	C2	H8	110.080	Cl4	C1	H5	106.099
Cl4	C1	H6	106.099	H5	C1	H6	109.084
H7	C2	H8	106.960	H9	C3	H10	107.749
H9	C3	H11	107.749	H10	C3	H11	107.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.271
2	C	-0.401
3	C	-0.935
4	Cl	-0.384
5	H	0.274
6	H	0.274
7	H	0.288
8	H	0.288
9	H	0.289
10	H	0.289
11	H	0.289

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

	x	y	z	Total
	2.437	0.319	0.000	2.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.429	0.153	0.000
y	0.153	-32.763	0.000
z	0.000	0.000	-32.878

Traceless
	x	y	z
x	-3.608	0.153	0.000
y	0.153	1.890	0.000
z	0.000	0.000	1.718

Polar
3z²-r²	3.436
x²-y²	-3.666
xy	0.153
xz	0.000
yz	0.000

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

	x	y	z
x	9.455	-0.005	0.000
y	-0.005	6.848	0.000
z	0.000	0.000	6.502

<r²> (average value of r²) Å²

<r²>	152.289
(<r²>)^1/2	12.341

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-577.248202
Energy at 298.15K	-577.256166
Nuclear repulsion energy	162.532405

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	2994	13.82
2	A	3240	2950	48.91
3	A	3234	2944	24.79
4	A	3217	2929	46.61
5	A	3194	2907	7.49
6	A	3161	2878	23.60
7	A	3149	2867	34.92
8	A	1624	1478	3.07
9	A	1619	1474	7.29
10	A	1606	1462	5.18
11	A	1600	1457	2.03
12	A	1544	1405	4.72
13	A	1504	1369	0.57
14	A	1450	1320	39.75
15	A	1393	1268	3.96
16	A	1338	1218	0.72
17	A	1196	1089	0.08
18	A	1172	1067	0.67
19	A	1117	1017	4.02
20	A	968	881	4.00
21	A	915	833	8.45
22	A	853	777	16.20
23	A	695	633	34.16
24	A	450	409	2.32
25	A	315	287	0.85
26	A	227	207	1.03
27	A	138	126	1.08

Unscaled Zero Point Vibrational Energy (zpe) 22102.8 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 20122.4 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 HF/aug-cc-pVTZ

A	B	C
0.40445	0.10816	0.09367

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.183	0.872	0.312
C2	-1.140	0.558	-0.361
C3	-1.823	-0.707	0.145
Cl4	1.458	-0.346	-0.068
H5	0.578	1.817	-0.019
H6	0.094	0.882	1.387
H7	-1.786	1.414	-0.183
H8	-0.987	0.500	-1.432
H9	-2.779	-0.842	-0.347
H10	-1.221	-1.584	-0.047
H11	-2.004	-0.651	1.213

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5174	2.5581	1.8030	1.0770	1.0783	2.1015	2.1335	3.4849	2.8515	2.8131
C2	1.5174		1.5239	2.7663	2.1573	2.1641	1.0870	1.0836	2.1556	2.1668	2.1648
C3	2.5581	1.5239		3.3076	3.4875	2.7825	2.1464	2.1542	1.0832	1.0817	1.0849
Cl4	1.8030	2.7663	3.3076		2.3353	2.3413	3.6921	2.9250	4.2749	2.9512	3.7040
H5	1.0770	2.1573	3.4875	2.3353		1.7568	2.4036	2.4865	4.2951	3.8478	3.7787
H6	1.0783	2.1641	2.7825	2.3413	1.7568		2.5064	3.0435	3.7724	3.1412	2.6044
H7	2.1015	1.0870	2.1464	3.6921	2.4036	2.5064		1.7420	2.4706	3.0543	2.5022
H8	2.1335	1.0836	2.1542	2.9250	2.4865	3.0435	1.7420		2.4876	2.5130	3.0586
H9	3.4849	2.1556	1.0832	4.2749	4.2951	3.7724	2.4706	2.4876		1.7517	1.7518
H10	2.8515	2.1668	1.0817	2.9512	3.8478	3.1412	3.0543	2.5130	1.7517		1.7531
H11	2.8131	2.1648	1.0849	3.7040	3.7787	2.6044	2.5022	3.0586	1.7518	1.7531

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	114.518	C1	C2	H7	106.418
C1	C2	H8	109.084	C2	C1	Cl4	112.554
C2	C1	H5	111.378	C2	C1	H6	111.857
C2	C3	H9	110.405	C2	C3	H10	111.397
C2	C3	H11	111.040	C3	C2	H7	109.452
C3	C2	H8	110.275	Cl4	C1	H5	105.573
Cl4	C1	H6	105.946	H5	C1	H6	109.192
H7	C2	H8	106.750	H9	C3	H10	108.026
H9	C3	H11	107.806	H10	C3	H11	108.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.285
2	C	-0.411
3	C	-0.926
4	Cl	-0.361
5	H	0.269
6	H	0.267
7	H	0.265
8	H	0.300
9	H	0.281
10	H	0.314
11	H	0.285

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

	x	y	z	Total
	-1.860	1.410	0.340	2.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.483	0.350	0.166
y	0.350	-32.139	0.484
z	0.166	0.484	-32.960

Traceless
	x	y	z
x	-2.933	0.350	0.166
y	0.350	2.083	0.484
z	0.166	0.484	0.851

Polar
3z²-r²	1.702
x²-y²	-3.344
xy	0.350
xz	0.166
yz	0.484

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

	x	y	z
x	8.485	-0.396	-0.094
y	-0.396	7.388	0.072
z	-0.094	0.072	6.641

<r²> (average value of r²) Å²

<r²>	131.350
(<r²>)^1/2	11.461

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

using model chemistry: HF/aug-cc-pVTZ

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: HF/aug-cc-pVTZ

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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