CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-657.223772
Energy at 298.15K	-657.235634
Nuclear repulsion energy	279.446584

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3025	3009	37.89
2	A'	3004	2988	24.09
3	A'	2965	2948	25.57
4	A'	2958	2941	35.15
5	A'	2943	2927	30.68
6	A'	2930	2914	8.07
7	A'	1478	1470	2.38
8	A'	1467	1459	0.03
9	A'	1453	1445	0.65
10	A'	1448	1440	0.63
11	A'	1444	1436	0.06
12	A'	1381	1373	0.36
13	A'	1352	1344	0.97
14	A'	1332	1325	15.07
15	A'	1282	1275	8.19
16	A'	1219	1212	24.34
17	A'	1094	1088	1.09
18	A'	1026	1020	0.57
19	A'	1009	1004	7.65
20	A'	974	969	0.28
21	A'	876	871	1.52
22	A'	689	685	49.72
23	A'	434	431	4.83
24	A'	331	329	0.85
25	A'	249	248	2.30
26	A'	115	115	1.17
27	A"	3061	3045	18.94
28	A"	3019	3003	61.10
29	A"	3003	2987	21.53
30	A"	2976	2959	19.34
31	A"	2952	2936	1.73
32	A"	1466	1458	4.45
33	A"	1300	1292	0.46
34	A"	1291	1283	0.29
35	A"	1253	1246	0.19
36	A"	1192	1185	0.06
37	A"	1068	1062	0.65
38	A"	946	941	0.01
39	A"	822	818	0.84
40	A"	744	739	0.08
41	A"	722	718	3.84
42	A"	246	244	0.00
43	A"	152	151	0.38
44	A"	102	102	0.27
45	A"	72	72	1.29

Unscaled Zero Point Vibrational Energy (zpe) 32431.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 32252.8 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 BLYP/6-31G(2df,p)

A	B	C
0.49307	0.02557	0.02488

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.507	0.102	0.000
Cl2	-2.483	1.662	0.000
C3	0.000	0.374	0.000
C4	0.818	-0.940	0.000
C5	2.344	-0.699	0.000
C6	3.163	-2.005	0.000
H7	4.245	-1.799	0.000
H8	-1.829	-0.448	0.894
H9	-1.829	-0.448	-0.894
H10	0.259	0.979	-0.885
H11	0.259	0.979	0.885
H12	0.544	-1.546	0.883
H13	0.544	-1.546	-0.883
H14	2.615	-0.092	0.882
H15	2.615	-0.092	-0.882
H16	2.939	-2.617	0.889
H17	2.939	-2.617	-0.889

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8402	1.5308	2.5473	3.9328	5.1232	6.0574	1.0981	1.0981	2.1609	2.1609	2.7755	2.7755	4.2194	4.2194	5.2871	5.2871
Cl2	1.8402		2.7973	4.2031	5.3733	6.7327	7.5659	2.3831	2.3831	2.9615	2.9615	4.4985	4.4985	5.4631	5.4631	6.9647	6.9647
C3	1.5308	2.7973		1.5475	2.5776	3.9580	4.7685	2.1952	2.1952	1.1028	1.1028	2.1823	2.1823	2.7989	2.7989	4.2870	4.2870
C4	2.5473	4.2031	1.5475		1.5448	2.5759	3.5330	2.8365	2.8365	2.1855	2.1855	1.1057	1.1057	2.1742	2.1742	2.8470	2.8470
C5	3.9328	5.3733	2.5776	1.5448		1.5421	2.1963	4.2746	4.2746	2.8183	2.8183	2.1763	2.1763	1.1047	1.1047	2.1969	2.1969
C6	5.1232	6.7327	3.9580	2.5759	1.5421		1.1012	5.3050	5.3050	4.2568	4.2568	2.8017	2.8017	2.1770	2.1770	1.1026	1.1026
H7	6.0574	7.5659	4.7685	3.5330	2.1963	1.1012		6.2859	6.2859	4.9379	4.9379	3.8129	3.8129	2.5195	2.5195	1.7791	1.7791
H8	1.0981	2.3831	2.1952	2.8365	4.2746	5.3050	6.2859		1.7883	3.0919	2.5289	2.6148	3.1618	4.4579	4.7988	5.2384	5.5336
H9	1.0981	2.3831	2.1952	2.8365	4.2746	5.3050	6.2859	1.7883		2.5289	3.0919	3.1618	2.6148	4.7988	4.4579	5.5336	5.2384
H10	2.1609	2.9615	1.1028	2.1855	2.8183	4.2568	4.9379	3.0919	2.5289		1.7696	3.0956	2.5409	3.1335	2.5877	4.8232	4.4851
H11	2.1609	2.9615	1.1028	2.1855	2.8183	4.2568	4.9379	2.5289	3.0919	1.7696		2.5409	3.0956	2.5877	3.1335	4.4851	4.8232
H12	2.7755	4.4985	2.1823	1.1057	2.1763	2.8017	3.8129	2.6148	3.1618	3.0956	2.5409		1.7669	2.5301	3.0854	2.6237	3.1664
H13	2.7755	4.4985	2.1823	1.1057	2.1763	2.8017	3.8129	3.1618	2.6148	2.5409	3.0956	1.7669		3.0854	2.5301	3.1664	2.6237
H14	4.2194	5.4631	2.7989	2.1742	1.1047	2.1770	2.5195	4.4579	4.7988	3.1335	2.5877	2.5301	3.0854		1.7649	2.5461	3.1019
H15	4.2194	5.4631	2.7989	2.1742	1.1047	2.1770	2.5195	4.7988	4.4579	2.5877	3.1335	3.0854	2.5301	1.7649		3.1019	2.5461
H16	5.2871	6.9647	4.2870	2.8470	2.1969	1.1026	1.7791	5.2384	5.5336	4.8232	4.4851	2.6237	3.1664	2.5461	3.1019		1.7784
H17	5.2871	6.9647	4.2870	2.8470	2.1969	1.1026	1.7791	5.5336	5.2384	4.4851	4.8232	3.1664	2.6237	3.1019	2.5461	1.7784

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	111.685	C1	C3	H10	109.194
C1	C3	H11	109.194	Cl2	C1	C3	111.834
Cl2	C1	H8	105.600	Cl2	C1	H9	105.600
C3	C1	H8	112.183	C3	C1	H9	112.183
C3	C4	C5	112.930	C3	C4	H12	109.548
C3	C4	H13	109.548	C4	C3	H10	109.966
C4	C3	H11	109.966	C4	C5	C6	113.121
C4	C5	H14	109.156	C4	C5	H15	109.156
C5	C4	H12	109.260	C5	C4	H13	109.260
C5	C6	H7	111.291	C5	C6	H16	111.255
C5	C6	H17	111.255	C6	C5	H14	109.567
C6	C5	H15	109.567	H7	C6	H16	107.669
H7	C6	H17	107.669	H8	C1	H9	109.024
H10	C3	H11	106.703	H12	C4	H13	106.062
H14	C5	H15	106.027	H16	C6	H17	107.512

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.152
2	Cl	-0.205
3	C	-0.127
4	C	-0.132
5	C	-0.127
6	C	-0.343
7	H	0.099
8	H	0.131
9	H	0.131
10	H	0.099
11	H	0.099
12	H	0.080
13	H	0.080
14	H	0.083
15	H	0.083
16	H	0.101
17	H	0.101

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

	x	y	z	Total
	1.639	-1.812	0.000	2.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.498	4.256	0.000
y	4.256	-49.009	0.000
z	0.000	0.000	-45.577

Traceless
	x	y	z
x	-3.205	4.256	0.000
y	4.256	-0.972	0.000
z	0.000	0.000	4.177

Polar
3z²-r²	8.353
x²-y²	-1.489
xy	4.256
xz	0.000
yz	0.000

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

	x	y	z
x	12.295	-2.311	0.000
y	-2.311	10.656	0.000
z	0.000	0.000	8.524

<r²> (average value of r²) Å²

<r²>	414.171
(<r²>)^1/2	20.351

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

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

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: BLYP/6-31G(2df,p)

States and conformations

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