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/6-31G(2df,p)

	hartrees
Energy at 0K	-577.187321
Energy at 298.15K	-577.195174
Nuclear repulsion energy	158.724294

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	2936	51.09
2	A'	3236	2930	17.56
3	A'	3191	2889	12.56
4	A'	3165	2866	29.21
5	A'	1628	1474	3.57
6	A'	1614	1461	0.78
7	A'	1610	1458	1.82
8	A'	1539	1393	0.32
9	A'	1500	1358	9.87
10	A'	1397	1265	35.57
11	A'	1200	1086	0.64
12	A'	1101	997	1.69
13	A'	964	873	10.39
14	A'	790	715	57.09
15	A'	385	349	4.14
16	A'	254	230	2.22
17	A"	3300	2988	20.97
18	A"	3240	2934	47.49
19	A"	3216	2912	3.20
20	A"	1616	1464	5.81
21	A"	1426	1291	0.00
22	A"	1351	1224	0.25
23	A"	1187	1075	0.62
24	A"	934	845	0.05
25	A"	800	724	2.17
26	A"	253	229	0.01
27	A"	127	115	1.85

Unscaled Zero Point Vibrational Energy (zpe) 22132.0 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 20040.6 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/6-31G(2df,p)

A	B	C
0.87323	0.07901	0.07547

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.588	0.000
C2	0.898	-0.638	0.000
C3	2.376	-0.243	0.000
Cl4	-1.739	0.135	0.000
H5	0.153	1.196	0.880
H6	0.153	1.196	-0.880
H7	0.673	-1.243	-0.872
H8	0.673	-1.243	0.872
H9	3.006	-1.127	0.000
H10	2.629	0.344	-0.878
H11	2.629	0.344	0.878

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5195	2.5175	1.7971	1.0805	1.0805	2.1368	2.1368	3.4607	2.7824	2.7824
C2	1.5195		1.5295	2.7480	2.1663	2.1663	1.0853	1.0853	2.1636	2.1748	2.1748
C3	2.5175	1.5295		4.1325	2.7910	2.7910	2.1585	2.1585	1.0850	1.0866	1.0866
Cl4	1.7971	2.7480	4.1325		2.3411	2.3411	2.9116	2.9116	4.9097	4.4602	4.4602
H5	1.0805	2.1663	2.7910	2.3411		1.7594	3.0479	2.4939	3.7830	3.1540	2.6185
H6	1.0805	2.1663	2.7910	2.3411	1.7594		2.4939	3.0479	3.7830	2.6185	3.1540
H7	2.1368	1.0853	2.1585	2.9116	3.0479	2.4939		1.7449	2.4929	2.5181	3.0670
H8	2.1368	1.0853	2.1585	2.9116	2.4939	3.0479	1.7449		2.4929	3.0670	2.5181
H9	3.4607	2.1636	1.0850	4.9097	3.7830	3.7830	2.4929	2.4929		1.7544	1.7544
H10	2.7824	2.1748	1.0866	4.4602	3.1540	2.6185	2.5181	3.0670	1.7544		1.7570
H11	2.7824	2.1748	1.0866	4.4602	2.6185	3.1540	3.0670	2.5181	1.7544	1.7570

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	111.312	C1	C2	H7	109.096
C1	C2	H8	109.096	C2	C1	Cl4	111.630
C2	C1	H5	111.743	C2	C1	H6	111.743
C2	C3	H9	110.538	C2	C3	H10	111.342
C2	C3	H11	111.342	C3	C2	H7	110.115
C3	C2	H8	110.115	Cl4	C1	H5	106.202
Cl4	C1	H6	106.202	H5	C1	H6	109.016
H7	C2	H8	107.001	H9	C3	H10	107.782
H9	C3	H11	107.782	H10	C3	H11	107.899

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.211
2	C	-0.225
3	C	-0.422
4	Cl	-0.197
5	H	0.172
6	H	0.172
7	H	0.145
8	H	0.145
9	H	0.147
10	H	0.137
11	H	0.137

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

	x	y	z	Total
	2.415	0.314	0.000	2.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.112	0.216	0.000
y	0.216	-32.491	0.000
z	0.000	0.000	-32.669

Traceless
	x	y	z
x	-3.532	0.216	0.000
y	0.216	1.899	0.000
z	0.000	0.000	1.632

Polar
3z²-r²	3.265
x²-y²	-3.621
xy	0.216
xz	0.000
yz	0.000

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

	x	y	z
x	8.241	0.030	0.000
y	0.030	5.728	0.000
z	0.000	0.000	5.516

<r²> (average value of r²) Å²

<r²>	152.272
(<r²>)^1/2	12.340

Conformer 2 (gauche)

Jump to S1C1

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

	hartrees
Energy at 0K	-577.186809
Energy at 298.15K	-577.194766
Nuclear repulsion energy	162.450006

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	2989	14.75
2	A	3258	2950	36.76
3	A	3242	2935	46.14
4	A	3235	2929	29.80
5	A	3211	2908	5.54
6	A	3172	2872	21.35
7	A	3162	2863	33.97
8	A	1624	1471	2.55
9	A	1620	1467	5.70
10	A	1605	1454	4.19
11	A	1600	1449	1.44
12	A	1544	1398	4.26
13	A	1501	1360	0.99
14	A	1450	1313	42.98
15	A	1392	1260	4.57
16	A	1336	1210	0.73
17	A	1195	1082	0.15
18	A	1171	1061	0.74
19	A	1116	1011	3.90
20	A	966	875	4.56
21	A	916	829	8.41
22	A	852	771	16.96
23	A	701	635	33.75
24	A	450	408	2.12
25	A	316	286	0.80
26	A	230	209	1.08
27	A	139	126	1.13

Unscaled Zero Point Vibrational Energy (zpe) 22151.8 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 20058.5 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 HF/6-31G(2df,p)

A	B	C
0.40302	0.10826	0.09369

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.187	0.872	0.313
C2	-1.140	0.561	-0.361
C3	-1.823	-0.708	0.145
Cl4	1.456	-0.347	-0.068
H5	0.584	1.820	-0.020
H6	0.097	0.884	1.389
H7	-1.787	1.418	-0.179
H8	-0.988	0.503	-1.434
H9	-2.781	-0.844	-0.347
H10	-1.217	-1.585	-0.049
H11	-2.003	-0.653	1.216

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5207	2.5618	1.8004	1.0796	1.0807	2.1060	2.1375	3.4908	2.8535	2.8173
C2	1.5207		1.5264	2.7660	2.1621	2.1680	1.0890	1.0856	2.1593	2.1698	2.1683
C3	2.5618	1.5264		3.3055	3.4938	2.7870	2.1505	2.1580	1.0854	1.0838	1.0869
Cl4	1.8004	2.7660	3.3055		2.3360	2.3418	3.6936	2.9265	4.2747	2.9463	3.7022
H5	1.0796	2.1621	3.4938	2.3360		1.7604	2.4097	2.4910	4.3035	3.8522	3.7856
H6	1.0807	2.1680	2.7870	2.3418	1.7604		2.5092	3.0491	3.7791	3.1454	2.6082
H7	2.1060	1.0890	2.1505	3.6936	2.4097	2.5092		1.7461	2.4762	3.0596	2.5060
H8	2.1375	1.0856	2.1580	2.9265	2.4910	3.0491	1.7461		2.4918	2.5167	3.0639
H9	3.4908	2.1593	1.0854	4.2747	4.3035	3.7791	2.4762	2.4918		1.7557	1.7557
H10	2.8535	2.1698	1.0838	2.9463	3.8522	3.1454	3.0596	2.5167	1.7557		1.7568
H11	2.8173	2.1683	1.0869	3.7022	3.7856	2.6082	2.5060	3.0639	1.7557	1.7568

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	114.435	C1	C2	H7	106.430
C1	C2	H8	109.052	C2	C1	Cl4	112.511
C2	C1	H5	111.370	C2	C1	H6	111.785
C2	C3	H9	110.390	C2	C3	H10	111.329
C2	C3	H11	111.019	C3	C2	H7	109.483
C3	C2	H8	110.278	Cl4	C1	H5	105.662
Cl4	C1	H6	106.034	H5	C1	H6	109.149
H7	C2	H8	106.831	H9	C3	H10	108.069
H9	C3	H11	107.848	H10	C3	H11	108.056

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.210
2	C	-0.232
3	C	-0.414
4	Cl	-0.202
5	H	0.176
6	H	0.172
7	H	0.133
8	H	0.145
9	H	0.139
10	H	0.160
11	H	0.132

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

	x	y	z	Total
	-1.835	1.402	0.340	2.334
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.212	0.352	0.156
y	0.352	-31.863	0.488
z	0.156	0.488	-32.715

Traceless
	x	y	z
x	-2.923	0.352	0.156
y	0.352	2.100	0.488
z	0.156	0.488	0.823

Polar
3z²-r²	1.645
x²-y²	-3.349
xy	0.352
xz	0.156
yz	0.488

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

	x	y	z
x	7.346	-0.515	-0.136
y	-0.515	6.331	0.112
z	-0.136	0.112	5.602

<r²> (average value of r²) Å²

<r²>	131.209
(<r²>)^1/2	11.455

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

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

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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