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)

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Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-35.169121
Energy at 298.15K	-35.176923
Nuclear repulsion energy	69.506771

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	2965	43.63
2	A'	3238	2954	49.93
3	A'	3188	2909	16.26
4	A'	3141	2866	45.98
5	A'	1651	1507	7.79
6	A'	1636	1493	2.65
7	A'	1619	1477	2.65
8	A'	1556	1420	4.06
9	A'	1507	1375	11.50
10	A'	1407	1284	42.40
11	A'	1217	1111	1.55
12	A'	1117	1019	2.47
13	A'	972	887	10.24
14	A'	724	661	78.25
15	A'	370	338	8.30
16	A'	246	224	4.07
17	A"	3338	3046	26.92
18	A"	3248	2964	64.81
19	A"	3217	2935	16.30
20	A"	1637	1494	9.33
21	A"	1432	1307	0.13
22	A"	1357	1239	0.51
23	A"	1191	1087	0.77
24	A"	949	866	0.30
25	A"	819	747	2.36
26	A"	237	216	0.03
27	A"	115	105	2.84

Unscaled Zero Point Vibrational Energy (zpe) 22188.8 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 20247.2 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/CEP-121G

A	B	C
0.85288	0.07580	0.07241

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	0.000
C2	0.957	-0.585	0.000
C3	2.426	-0.112	0.000
Cl4	-1.789	0.028	0.000
H5	0.091	1.217	0.886
H6	0.091	1.217	-0.886
H7	0.765	-1.200	-0.873
H8	0.765	-1.200	0.873
H9	3.097	-0.966	0.000
H10	2.651	0.487	-0.880
H11	2.651	0.487	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5296	2.5308	1.8805	1.0790	1.0790	2.1486	2.1486	3.4739	2.7958	2.7958
C2	1.5296		1.5435	2.8134	2.1866	2.1866	1.0850	1.0850	2.1733	2.1889	2.1889
C3	2.5308	1.5435		4.2173	2.8289	2.8289	2.1696	2.1696	1.0859	1.0875	1.0875
Cl4	1.8805	2.8134	4.2173		2.3944	2.3944	2.9647	2.9647	4.9856	4.5492	4.5492
H5	1.0790	2.1866	2.8289	2.3944		1.7728	3.0641	2.5088	3.8187	3.1945	2.6619
H6	1.0790	2.1866	2.8289	2.3944	1.7728		2.5088	3.0641	3.8187	2.6619	3.1945
H7	2.1486	1.0850	2.1696	2.9647	3.0641	2.5088		1.7457	2.5011	2.5304	3.0781
H8	2.1486	1.0850	2.1696	2.9647	2.5088	3.0641	1.7457		2.5011	3.0781	2.5304
H9	3.4739	2.1733	1.0859	4.9856	3.8187	3.8187	2.5011	2.5011		1.7557	1.7557
H10	2.7958	2.1889	1.0875	4.5492	3.1945	2.6619	2.5304	3.0781	1.7557		1.7597
H11	2.7958	2.1889	1.0875	4.5492	2.6619	3.1945	3.0781	2.5304	1.7557	1.7597

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	110.884	C1	C2	H7	109.344
C1	C2	H8	109.344	C2	C1	Cl4	110.763
C2	C1	H5	112.765	C2	C1	H6	112.765
C2	C3	H9	110.281	C2	C3	H10	111.429
C2	C3	H11	111.429	C3	C2	H7	110.035
C3	C2	H8	110.035	Cl4	C1	H5	104.739
Cl4	C1	H6	104.739	H5	C1	H6	110.473
H7	C2	H8	107.117	H9	C3	H10	107.769
H9	C3	H11	107.769	H10	C3	H11	108.009

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.395
2	C	-0.164
3	C	-0.462
4	Cl	-0.110
5	H	0.189
6	H	0.189
7	H	0.152
8	H	0.152
9	H	0.163
10	H	0.143
11	H	0.143

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

	x	y	z	Total
	3.164	0.639	0.000	3.228
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.341	-0.233	0.000
y	-0.233	-32.024	0.000
z	0.000	0.000	-32.330

Traceless
	x	y	z
x	-5.163	-0.233	0.000
y	-0.233	2.811	0.000
z	0.000	0.000	2.352

Polar
3z²-r²	4.704
x²-y²	-5.317
xy	-0.233
xz	0.000
yz	0.000

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

	x	y	z
x	8.617	0.454	0.000
y	0.454	5.394	0.000
z	0.000	0.000	5.090

<r²> (average value of r²) Å²

<r²>	110.405
(<r²>)^1/2	10.507

Conformer 2 (gauche)

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Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-35.168695
Energy at 298.15K	-35.176614
Nuclear repulsion energy	70.544415

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3338	3046	20.71
2	A	3258	2973	59.91
3	A	3250	2966	31.26
4	A	3234	2951	66.71
5	A	3213	2932	5.59
6	A	3154	2878	26.56
7	A	3142	2867	53.84
8	A	1645	1501	8.05
9	A	1638	1494	8.18
10	A	1622	1481	2.92
11	A	1613	1472	5.39
12	A	1561	1424	6.77
13	A	1516	1384	1.42
14	A	1455	1327	54.34
15	A	1396	1274	5.34
16	A	1339	1222	0.74
17	A	1210	1105	0.07
18	A	1181	1078	1.00
19	A	1140	1040	3.68
20	A	977	891	4.60
21	A	920	839	8.11
22	A	862	787	18.14
23	A	637	581	55.10
24	A	441	402	4.24
25	A	307	280	1.65
26	A	220	201	1.66
27	A	132	121	1.62

Unscaled Zero Point Vibrational Energy (zpe) 22200.0 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 20257.5 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/CEP-121G

A	B	C
0.38912	0.10419	0.09021

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.144	0.909	0.322
C2	-1.170	0.552	-0.377
C3	-1.838	-0.730	0.151
Cl4	1.497	-0.344	-0.067
H5	0.549	1.849	-0.016
H6	0.062	0.896	1.398
H7	-1.839	1.400	-0.226
H8	-0.997	0.473	-1.446
H9	-2.780	-0.904	-0.361
H10	-1.205	-1.596	-0.005
H11	-2.048	-0.652	1.216

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5298	2.5773	1.8844	1.0785	1.0792	2.1147	2.1484	3.5070	2.8639	2.8348
C2	1.5298		1.5395	2.8298	2.1832	2.1873	1.0902	1.0854	2.1708	2.1809	2.1811
C3	2.5773	1.5395		3.3641	3.5184	2.7939	2.1630	2.1693	1.0862	1.0844	1.0879
Cl4	1.8844	2.8298	3.3641		2.3901	2.3963	3.7669	2.9643	4.3230	2.9785	3.7819
H5	1.0785	2.1832	3.5184	2.3901		1.7736	2.4385	2.5155	4.3335	3.8666	3.8097
H6	1.0792	2.1873	2.7939	2.3963	1.7736		2.5504	3.0635	3.7956	3.1277	2.6223
H7	2.1147	1.0902	2.1630	3.7669	2.4385	2.5504		1.7471	2.4919	3.0704	2.5165
H8	2.1484	1.0854	2.1693	2.9643	2.5155	3.0635	1.7471		2.5000	2.5305	3.0747
H9	3.5070	2.1708	1.0862	4.3230	4.3335	3.7956	2.4919	2.5000		1.7570	1.7572
H10	2.8639	2.1809	1.0844	2.9785	3.8666	3.1277	3.0704	2.5305	1.7570		1.7586
H11	2.8348	2.1811	1.0879	3.7819	3.8097	2.6223	2.5165	3.0747	1.7572	1.7586

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	114.217	C1	C2	H7	106.417
C1	C2	H8	109.287	C2	C1	Cl4	111.532
C2	C1	H5	112.498	C2	C1	H6	112.791
C2	C3	H9	110.342	C2	C3	H10	111.257
C2	C3	H11	111.064	C3	C2	H7	109.490
C3	C2	H8	110.270	Cl4	C1	H5	104.217
Cl4	C1	H6	104.619	H5	C1	H6	110.574
H7	C2	H8	106.840	H9	C3	H10	108.089
H9	C3	H11	107.852	H10	C3	H11	108.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.383
2	C	-0.186
3	C	-0.445
4	Cl	-0.123
5	H	0.198
6	H	0.189
7	H	0.140
8	H	0.156
9	H	0.151
10	H	0.168
11	H	0.135

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

	x	y	z	Total
	-2.463	1.845	0.457	3.111
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.978	0.864	0.328
y	0.864	-31.394	0.516
z	0.328	0.516	-32.375

Traceless
	x	y	z
x	-4.094	0.864	0.328
y	0.864	2.783	0.516
z	0.328	0.516	1.311

Polar
3z²-r²	2.622
x²-y²	-4.584
xy	0.864
xz	0.328
yz	0.516

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

	x	y	z
x	7.339	-0.996	-0.251
y	-0.996	6.272	0.239
z	-0.251	0.239	5.225

<r²> (average value of r²) Å²

<r²>	98.057
(<r²>)^1/2	9.902

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

using model chemistry: HF/CEP-121G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: HF/CEP-121G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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