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-31G

	hartrees
Energy at 0K	-35.160758
Energy at 298.15K	-35.168534
Nuclear repulsion energy	69.347103

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	2984	60.12
2	A'	3291	2967	75.51
3	A'	3251	2931	21.26
4	A'	3204	2888	57.88
5	A'	1648	1486	7.23
6	A'	1634	1473	3.09
7	A'	1625	1465	3.79
8	A'	1562	1408	3.26
9	A'	1510	1361	14.38
10	A'	1413	1274	46.42
11	A'	1222	1102	2.37
12	A'	1120	1010	2.67
13	A'	976	880	10.61
14	A'	723	652	77.22
15	A'	370	333	8.77
16	A'	246	222	4.12
17	A"	3397	3062	43.57
18	A"	3310	2984	87.97
19	A"	3275	2952	30.03
20	A"	1635	1474	10.84
21	A"	1431	1290	0.17
22	A"	1353	1220	0.22
23	A"	1185	1068	1.05
24	A"	949	855	0.14
25	A"	818	738	4.26
26	A"	242	218	0.03
27	A"	118	106	2.82

Unscaled Zero Point Vibrational Energy (zpe) 22408.4 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 20199.0 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-31G

A	B	C
0.84707	0.07557	0.07218

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	0.000
C2	0.959	-0.590	0.000
C3	2.429	-0.107	0.000
Cl4	-1.792	0.028	0.000
H5	0.094	1.218	0.889
H6	0.094	1.218	-0.889
H7	0.769	-1.207	-0.876
H8	0.769	-1.207	0.876
H9	3.108	-0.958	0.000
H10	2.649	0.496	-0.883
H11	2.649	0.496	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5340	2.5320	1.8830	1.0825	1.0825	2.1561	2.1561	3.4803	2.7948	2.7948
C2	1.5340		1.5480	2.8195	2.1923	2.1923	1.0881	1.0881	2.1807	2.1947	2.1947
C3	2.5320	1.5480		4.2234	2.8277	2.8277	2.1763	2.1763	1.0893	1.0913	1.0913
Cl4	1.8830	2.8195	4.2234		2.4005	2.4005	2.9747	2.9747	4.9986	4.5521	4.5521
H5	1.0825	2.1923	2.8277	2.4005		1.7776	3.0738	2.5165	3.8222	3.1919	2.6550
H6	1.0825	2.1923	2.8277	2.4005	1.7776		2.5165	3.0738	3.8222	2.6550	3.1919
H7	2.1561	1.0881	2.1763	2.9747	3.0738	2.5165		1.7523	2.5108	2.5370	3.0872
H8	2.1561	1.0881	2.1763	2.9747	2.5165	3.0738	1.7523		2.5108	3.0872	2.5370
H9	3.4803	2.1807	1.0893	4.9986	3.8222	3.8222	2.5108	2.5108		1.7621	1.7621
H10	2.7948	2.1947	1.0913	4.5521	3.1919	2.6550	2.5370	3.0872	1.7621		1.7659
H11	2.7948	2.1947	1.0913	4.5521	2.6550	3.1919	3.0872	2.5370	1.7621	1.7659

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	110.479	C1	C2	H7	109.446
C1	C2	H8	109.446	C2	C1	Cl4	110.788
C2	C1	H5	112.695	C2	C1	H6	112.695
C2	C3	H9	110.349	C2	C3	H10	111.343
C2	C3	H11	111.343	C3	C2	H7	110.073
C3	C2	H8	110.073	Cl4	C1	H5	104.851
Cl4	C1	H6	104.851	H5	C1	H6	110.392
H7	C2	H8	107.263	H9	C3	H10	107.824
H9	C3	H11	107.824	H10	C3	H11	108.012

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.336
2	C	-0.022
3	C	-0.346
4	Cl	-0.153
5	H	0.157
6	H	0.157
7	H	0.105
8	H	0.105
9	H	0.141
10	H	0.096
11	H	0.096

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

	x	y	z	Total
	3.254	0.651	0.000	3.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.593	-0.162	0.000
y	-0.162	-31.886	0.000
z	0.000	0.000	-32.080

Traceless
	x	y	z
x	-5.610	-0.162	0.000
y	-0.162	2.951	0.000
z	0.000	0.000	2.660

Polar
3z²-r²	5.319
x²-y²	-5.707
xy	-0.162
xz	0.000
yz	0.000

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

	x	y	z
x	8.385	0.585	0.000
y	0.585	4.712	0.000
z	0.000	0.000	4.237

<r²> (average value of r²) Å²

<r²>	110.686
(<r²>)^1/2	10.521

Conformer 2 (gauche)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-35.160222
Energy at 298.15K	-35.168110
Nuclear repulsion energy	70.381140

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3395	3060	33.17
2	A	3313	2987	113.03
3	A	3308	2982	19.46
4	A	3291	2966	91.33
5	A	3273	2950	13.13
6	A	3217	2900	40.03
7	A	3205	2889	67.60
8	A	1643	1481	7.69
9	A	1636	1475	8.67
10	A	1622	1462	2.68
11	A	1620	1460	7.61
12	A	1566	1412	5.54
13	A	1518	1369	1.91
14	A	1458	1314	58.43
15	A	1396	1259	4.56
16	A	1335	1204	0.79
17	A	1209	1090	0.18
18	A	1181	1064	1.21
19	A	1143	1030	3.30
20	A	982	885	5.34
21	A	924	833	7.74
22	A	865	779	20.90
23	A	638	575	56.09
24	A	443	399	3.96
25	A	307	276	1.82
26	A	222	200	1.43
27	A	132	119	1.84

Unscaled Zero Point Vibrational Energy (zpe) 22420.2 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 20209.6 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/CEP-31G

A	B	C
0.38693	0.10391	0.08996

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.145	0.910	0.324
C2	-1.172	0.555	-0.379
C3	-1.840	-0.732	0.152
Cl4	1.498	-0.345	-0.068
H5	0.552	1.854	-0.013
H6	0.061	0.896	1.403
H7	-1.843	1.404	-0.223
H8	-1.000	0.477	-1.451
H9	-2.790	-0.903	-0.354
H10	-1.207	-1.602	-0.014
H11	-2.039	-0.657	1.223

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5349	2.5819	1.8858	1.0816	1.0825	2.1209	2.1564	3.5158	2.8724	2.8343
C2	1.5349		1.5443	2.8348	2.1894	2.1938	1.0933	1.0884	2.1779	2.1879	2.1877
C3	2.5819	1.5443		3.3674	3.5262	2.7978	2.1688	2.1765	1.0900	1.0883	1.0918
Cl4	1.8858	2.8348	3.3674		2.3940	2.4013	3.7743	2.9716	4.3334	2.9834	3.7780
H5	1.0816	2.1894	3.5262	2.3940		1.7785	2.4461	2.5245	4.3455	3.8775	3.8134
H6	1.0825	2.1938	2.7978	2.4013	1.7785		2.5553	3.0737	3.8014	3.1390	2.6177
H7	2.1209	1.0933	2.1688	3.7743	2.4461	2.5553		1.7541	2.4971	3.0795	2.5251
H8	2.1564	1.0884	2.1765	2.9716	2.5245	3.0737	1.7541		2.5119	2.5359	3.0845
H9	3.5158	2.1779	1.0900	4.3334	4.3455	3.8014	2.4971	2.5119		1.7632	1.7641
H10	2.8724	2.1879	1.0883	2.9834	3.8775	3.1390	3.0795	2.5359	1.7632		1.7649
H11	2.8343	2.1877	1.0918	3.7780	3.8134	2.6177	2.5251	3.0845	1.7641	1.7649

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	113.962	C1	C2	H7	106.391
C1	C2	H8	109.396	C2	C1	Cl4	111.526
C2	C1	H5	112.441	C2	C1	H6	112.751
C2	C3	H9	110.343	C2	C3	H10	111.242
C2	C3	H11	111.018	C3	C2	H7	109.439
C3	C2	H8	110.331	Cl4	C1	H5	104.264
Cl4	C1	H6	104.737	H5	C1	H6	110.531
H7	C2	H8	107.027	H9	C3	H10	108.091
H9	C3	H11	107.916	H10	C3	H11	108.108

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.339
2	C	-0.031
3	C	-0.341
4	Cl	-0.175
5	H	0.181
6	H	0.159
7	H	0.085
8	H	0.115
9	H	0.124
10	H	0.128
11	H	0.094

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

	x	y	z	Total
	-2.568	1.869	0.467	3.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.116	0.839	0.277
y	0.839	-31.319	0.540
z	0.277	0.540	-32.151

Traceless
	x	y	z
x	-4.381	0.839	0.277
y	0.839	2.814	0.540
z	0.277	0.540	1.566

Polar
3z²-r²	3.133
x²-y²	-4.797
xy	0.839
xz	0.277
yz	0.540

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

	x	y	z
x	6.717	-1.134	-0.321
y	-1.134	5.790	0.283
z	-0.321	0.283	4.451

<r²> (average value of r²) Å²

<r²>	98.297
(<r²>)^1/2	9.914

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

using model chemistry: HF/CEP-31G

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-31G

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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