CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-655.130276
Energy at 298.15K	-655.142222
Nuclear repulsion energy	284.239596

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3033	17.46
2	A'	2996	2963	21.29
3	A'	2968	2936	25.97
4	A'	2967	2934	17.11
5	A'	2955	2923	26.53
6	A'	2935	2903	12.40
7	A'	1413	1397	10.91
8	A'	1403	1388	0.61
9	A'	1394	1379	1.89
10	A'	1389	1373	0.38
11	A'	1386	1371	0.74
12	A'	1354	1339	0.46
13	A'	1336	1321	9.30
14	A'	1299	1284	10.85
15	A'	1233	1219	12.27
16	A'	1171	1158	4.84
17	A'	1115	1103	0.51
18	A'	1088	1076	1.05
19	A'	1072	1060	5.95
20	A'	1041	1029	3.79
21	A'	893	884	2.13
22	A'	758	750	39.34
23	A'	441	437	2.71
24	A'	337	334	0.59
25	A'	257	254	1.97
26	A'	112	111	1.03
27	A"	3060	3026	10.99
28	A"	3050	3017	25.70
29	A"	3016	2983	19.78
30	A"	3000	2967	14.93
31	A"	2971	2938	3.60
32	A"	1398	1383	10.55
33	A"	1258	1245	0.85
34	A"	1247	1233	0.14
35	A"	1217	1204	0.40
36	A"	1157	1144	0.01
37	A"	1041	1029	1.31
38	A"	921	911	0.11
39	A"	804	795	2.03
40	A"	738	730	0.73
41	A"	722	715	7.00
42	A"	259	256	0.00
43	A"	160	159	0.31
44	A"	107	106	0.26
45	A"	73	72	1.09

Unscaled Zero Point Vibrational Energy (zpe) 32289.3 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 31934.1 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 LSDA/cc-pVDZ

A	B	C
0.50066	0.02675	0.02602

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.477	0.104	0.000
Cl2	-2.428	1.619	0.000
C3	0.000	0.371	0.000
C4	0.802	-0.911	0.000
C5	2.296	-0.677	0.000
C6	3.089	-1.962	0.000
H7	4.183	-1.779	0.000
H8	-1.789	-0.468	0.899
H9	-1.789	-0.468	-0.899
H10	0.262	0.986	-0.890
H11	0.262	0.986	0.890
H12	0.526	-1.528	0.888
H13	0.526	-1.528	-0.888
H14	2.566	-0.059	0.887
H15	2.566	-0.059	-0.887
H16	2.853	-2.579	0.894
H17	2.853	-2.579	-0.894

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7892	1.5011	2.4953	3.8531	5.0118	5.9649	1.1100	1.1100	2.1437	2.1437	2.7324	2.7324	4.1427	4.1427	5.1718	5.1718
Cl2	1.7892		2.7305	4.1037	5.2529	6.5778	7.4334	2.3608	2.3608	2.9034	2.9034	4.4074	4.4074	5.3431	5.3431	6.8057	6.8057
C3	1.5011	2.7305		1.5123	2.5238	3.8709	4.7029	2.1710	2.1710	1.1134	1.1134	2.1613	2.1613	2.7489	2.7489	4.1999	4.1999
C4	2.4953	4.1037	1.5123		1.5117	2.5166	3.4901	2.7787	2.7787	2.1644	2.1644	1.1161	1.1161	2.1502	2.1502	2.7903	2.7903
C5	3.8531	5.2529	2.5238	1.5117		1.5097	2.1850	4.1882	4.1882	2.7743	2.7743	2.1550	2.1550	1.1143	1.1143	2.1737	2.1737
C6	5.0118	6.5778	3.8709	2.5166	1.5097		1.1088	5.1806	5.1806	4.1806	4.1806	2.7469	2.7469	2.1633	2.1633	1.1113	1.1113
H7	5.9649	7.4334	4.7029	3.4901	2.1850	1.1088		6.1800	6.1800	4.8798	4.8798	3.7711	3.7711	2.5215	2.5215	1.7906	1.7906
H8	1.1100	2.3608	2.1710	2.7787	4.1882	5.1806	6.1800		1.7970	3.0859	2.5149	2.5468	3.1110	4.3748	4.7251	5.0998	5.4055
H9	1.1100	2.3608	2.1710	2.7787	4.1882	5.1806	6.1800	1.7970		2.5149	3.0859	3.1110	2.5468	4.7251	4.3748	5.4055	5.0998
H10	2.1437	2.9034	1.1134	2.1644	2.7743	4.1806	4.8798	3.0859	2.5149		1.7797	3.0910	2.5284	3.0918	2.5303	4.7546	4.4075
H11	2.1437	2.9034	1.1134	2.1644	2.7743	4.1806	4.8798	2.5149	3.0859	1.7797		2.5284	3.0910	2.5303	3.0918	4.4075	4.7546
H12	2.7324	4.4074	2.1613	1.1161	2.1550	2.7469	3.7711	2.5468	3.1110	3.0910	2.5284		1.7765	2.5137	3.0773	2.5531	3.1133
H13	2.7324	4.4074	2.1613	1.1161	2.1550	2.7469	3.7711	3.1110	2.5468	2.5284	3.0910	1.7765		3.0773	2.5137	3.1133	2.5531
H14	4.1427	5.3431	2.7489	2.1502	1.1143	2.1633	2.5215	4.3748	4.7251	3.0918	2.5303	2.5137	3.0773		1.7736	2.5362	3.0986
H15	4.1427	5.3431	2.7489	2.1502	1.1143	2.1633	2.5215	4.7251	4.3748	2.5303	3.0918	3.0773	2.5137	1.7736		3.0986	2.5362
H16	5.1718	6.8057	4.1999	2.7903	2.1737	1.1113	1.7906	5.0998	5.4055	4.7546	4.4075	2.5531	3.1133	2.5362	3.0986		1.7870
H17	5.1718	6.8057	4.1999	2.7903	2.1737	1.1113	1.7906	5.4055	5.0998	4.4075	4.7546	3.1133	2.5531	3.0986	2.5362	1.7870

picture of Pentane, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	111.803	C1	C3	H10	109.260
C1	C3	H11	109.260	Cl2	C1	C3	111.872
Cl2	C1	H8	106.679	Cl2	C1	H9	106.679
C3	C1	H8	111.621	C3	C1	H9	111.621
C3	C4	C5	113.147	C3	C4	H12	109.714
C3	C4	H13	109.714	C4	C3	H10	110.118
C4	C3	H11	110.118	C4	C5	C6	112.805
C4	C5	H14	108.993	C4	C5	H15	108.993
C5	C4	H12	109.257	C5	C4	H13	109.257
C5	C6	H7	112.215	C5	C6	H16	111.154
C5	C6	H17	111.154	C6	C5	H14	110.155
C6	C5	H15	110.155	H7	C6	H16	107.523
H7	C6	H17	107.523	H8	C1	H9	108.085
H10	C3	H11	106.115	H12	C4	H13	105.466
H14	C5	H15	105.467	H16	C6	H17	107.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.174
2	Cl	-0.112
3	C	-0.074
4	C	-0.123
5	C	-0.134
6	C	-0.148
7	H	0.065
8	H	0.108
9	H	0.108
10	H	0.068
11	H	0.068
12	H	0.052
13	H	0.052
14	H	0.057
15	H	0.057
16	H	0.065
17	H	0.065

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

	x	y	z	Total
	1.439	-1.613	0.000	2.162
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.768	3.510	0.000
y	3.510	-48.734	0.000
z	0.000	0.000	-45.794

Traceless
	x	y	z
x	-2.504	3.510	0.000
y	3.510	-0.953	0.000
z	0.000	0.000	3.457

Polar
3z²-r²	6.915
x²-y²	-1.034
xy	3.510
xz	0.000
yz	0.000

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

	x	y	z
x	11.940	-2.061	0.000
y	-2.061	10.657	0.000
z	0.000	0.000	8.443

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)

using model chemistry: LSDA/cc-pVDZ

States and conformations

	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 C5H11Cl (Pentane, 1-chloro-)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)