CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-657.397583
Energy at 298.15K	-657.409616
HF Energy	-657.397583
Nuclear repulsion energy	283.594370

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2991	35.06
2	A'	3099	2963	23.65
3	A'	3057	2922	24.72
4	A'	3046	2912	37.61
5	A'	3041	2907	27.90
6	A'	3025	2892	12.46
7	A'	1510	1444	11.19
8	A'	1502	1436	0.56
9	A'	1494	1428	2.14
10	A'	1490	1425	0.05
11	A'	1487	1422	0.16
12	A'	1430	1367	4.80
13	A'	1425	1362	0.19
14	A'	1390	1328	11.52
15	A'	1331	1272	12.01
16	A'	1267	1211	7.45
17	A'	1146	1096	1.99
18	A'	1083	1036	0.30
19	A'	1069	1022	6.75
20	A'	1032	986	0.68
21	A'	923	883	1.25
22	A'	764	730	42.41
23	A'	460	440	2.89
24	A'	352	337	0.72
25	A'	266	254	1.63
26	A'	123	117	1.29
27	A"	3159	3020	14.39
28	A"	3116	2979	60.21
29	A"	3101	2965	21.54
30	A"	3079	2943	14.72
31	A"	3055	2920	2.96
32	A"	1502	1436	7.99
33	A"	1349	1289	0.52
34	A"	1340	1281	0.29
35	A"	1298	1241	0.18
36	A"	1229	1175	0.06
37	A"	1116	1067	0.63
38	A"	983	940	0.02
39	A"	851	814	0.92
40	A"	761	727	0.06
41	A"	731	699	4.62
42	A"	221	211	0.00
43	A"	155	149	0.51
44	A"	84	81	0.38
45	A"	58	56	1.16

Unscaled Zero Point Vibrational Energy (zpe) 33563.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 32086.5 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 wB97X-D/cc-pVTZ

A	B	C
0.50562	0.02639	0.02568

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.489	0.102	0.000
Cl2	-2.453	1.623	0.000
C3	0.000	0.376	0.000
C4	0.810	-0.918	0.000
C5	2.315	-0.677	0.000
C6	3.122	-1.969	0.000
H7	4.194	-1.772	0.000
H8	-1.794	-0.452	0.885
H9	-1.794	-0.452	-0.885
H10	0.256	0.974	-0.877
H11	0.256	0.974	0.877
H12	0.542	-1.518	0.876
H13	0.542	-1.518	-0.876
H14	2.582	-0.078	0.875
H15	2.582	-0.078	-0.875
H16	2.893	-2.572	0.881
H17	2.893	-2.572	-0.881

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8001	1.5144	2.5153	3.8836	5.0552	5.9840	1.0873	1.0873	2.1389	2.1389	2.7414	2.7414	4.1678	4.1678	5.2090	5.2090
Cl2	1.8001		2.7515	4.1352	5.2936	6.6317	7.4629	2.3500	2.3500	2.9201	2.9201	4.4265	4.4265	5.3853	5.3853	6.8520	6.8520
C3	1.5144	2.7515		1.5265	2.5433	3.9046	4.7114	2.1645	2.1645	1.0917	1.0917	2.1552	2.1552	2.7632	2.7632	4.2231	4.2231
C4	2.5153	4.1352	1.5265		1.5249	2.5400	3.4900	2.7886	2.7886	2.1575	2.1575	1.0944	1.0944	2.1474	2.1474	2.8021	2.8021
C5	3.8836	5.2936	2.5433	1.5249		1.5234	2.1740	4.2090	4.2090	2.7810	2.7810	2.1492	2.1492	1.0931	1.0931	2.1678	2.1678
C6	5.0552	6.6317	3.9046	2.5400	1.5234		1.0899	5.2198	5.2198	4.2004	4.2004	2.7621	2.7621	2.1528	2.1528	1.0913	1.0913
H7	5.9840	7.4629	4.7114	3.4900	2.1740	1.0899		6.1944	6.1944	4.8796	4.8796	3.7642	3.7642	2.4963	2.4963	1.7626	1.7626
H8	1.0873	2.3500	2.1645	2.7886	4.2090	5.2198	6.1944		1.7690	3.0556	2.4968	2.5668	3.1124	4.3913	4.7305	5.1440	5.4385
H9	1.0873	2.3500	2.1645	2.7886	4.2090	5.2198	6.1944	1.7690		2.4968	3.0556	3.1124	2.5668	4.7305	4.3913	5.4385	5.1440
H10	2.1389	2.9201	1.0917	2.1575	2.7810	4.2004	4.8796	3.0556	2.4968		1.7538	3.0593	2.5074	3.0955	2.5523	4.7555	4.4186
H11	2.1389	2.9201	1.0917	2.1575	2.7810	4.2004	4.8796	2.4968	3.0556	1.7538		2.5074	3.0593	2.5523	3.0955	4.4186	4.7555
H12	2.7414	4.4265	2.1552	1.0944	2.1492	2.7621	3.7642	2.5668	3.1124	3.0593	2.5074		1.7516	2.4969	3.0493	2.5773	3.1191
H13	2.7414	4.4265	2.1552	1.0944	2.1492	2.7621	3.7642	3.1124	2.5668	2.5074	3.0593	1.7516		3.0493	2.4969	3.1191	2.5773
H14	4.1678	5.3853	2.7632	2.1474	1.0931	2.1528	2.4963	4.3913	4.7305	3.0955	2.5523	2.4969	3.0493		1.7491	2.5130	3.0655
H15	4.1678	5.3853	2.7632	2.1474	1.0931	2.1528	2.4963	4.7305	4.3913	2.5523	3.0955	3.0493	2.4969	1.7491		3.0655	2.5130
H16	5.2090	6.8520	4.2231	2.8021	2.1678	1.0913	1.7626	5.1440	5.4385	4.7555	4.4186	2.5773	3.1191	2.5130	3.0655		1.7622
H17	5.2090	6.8520	4.2231	2.8021	2.1678	1.0913	1.7626	5.4385	5.1440	4.4186	4.7555	3.1191	2.5773	3.0655	2.5130	1.7622

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	111.616	C1	C3	H10	109.242
C1	C3	H11	109.242	Cl2	C1	C3	111.937
Cl2	C1	H8	106.318	Cl2	C1	H9	106.318
C3	C1	H8	111.552	C3	C1	H9	111.552
C3	C4	C5	112.922	C3	C4	H12	109.528
C3	C4	H13	109.528	C4	C3	H10	109.871
C4	C3	H11	109.871	C4	C5	C6	112.866
C4	C5	H14	109.112	C4	C5	H15	109.112
C5	C4	H12	109.172	C5	C4	H13	109.172
C5	C6	H7	111.513	C5	C6	H16	110.928
C5	C6	H17	110.928	C6	C5	H14	109.629
C6	C5	H15	109.629	H7	C6	H16	107.816
H7	C6	H17	107.816	H8	C1	H9	108.881
H10	C3	H11	106.878	H12	C4	H13	106.301
H14	C5	H15	106.275	H16	C6	H17	107.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	Cl	-0.179
3	C	-0.165
4	C	-0.184
5	C	-0.159
6	C	-0.278
7	H	0.095
8	H	0.115
9	H	0.115
10	H	0.105
11	H	0.105
12	H	0.090
13	H	0.090
14	H	0.090
15	H	0.090
16	H	0.085
17	H	0.085

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

	x	y	z	Total
	1.579	-1.752	0.000	2.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.501	4.149	0.000
y	4.149	-49.181	0.000
z	0.000	0.000	-45.499

Traceless
	x	y	z
x	-3.161	4.149	0.000
y	4.149	-1.181	0.000
z	0.000	0.000	4.342

Polar
3z²-r²	8.684
x²-y²	-1.320
xy	4.149
xz	0.000
yz	0.000

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

	x	y	z
x	12.534	-2.107	0.000
y	-2.107	11.188	0.000
z	0.000	0.000	8.910

<r²> (average value of r²) Å²

<r²>	402.372
(<r²>)^1/2	20.059

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

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

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