CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-657.362587
Energy at 298.15K	-657.374510
HF Energy	-657.362587
Nuclear repulsion energy	281.879293

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3003	44.43
2	A'	3024	2982	31.55
3	A'	2988	2946	28.30
4	A'	2975	2933	47.58
5	A'	2967	2925	31.59
6	A'	2953	2912	8.32
7	A'	1485	1464	6.86
8	A'	1475	1454	0.14
9	A'	1464	1443	0.97
10	A'	1460	1439	0.43
11	A'	1456	1436	0.18
12	A'	1391	1372	1.70
13	A'	1368	1349	0.36
14	A'	1346	1327	13.96
15	A'	1294	1275	9.91
16	A'	1232	1214	12.42
17	A'	1109	1093	1.53
18	A'	1042	1027	0.61
19	A'	1026	1012	8.48
20	A'	992	978	0.33
21	A'	888	875	1.27
22	A'	695	685	50.52
23	A'	444	437	4.76
24	A'	338	334	0.80
25	A'	255	251	2.27
26	A'	116	115	1.22
27	A"	3081	3038	22.90
28	A"	3040	2997	76.24
29	A"	3027	2985	18.63
30	A"	3001	2959	17.81
31	A"	2977	2935	1.91
32	A"	1475	1454	6.35
33	A"	1313	1294	0.42
34	A"	1305	1287	0.38
35	A"	1266	1248	0.13
36	A"	1200	1183	0.11
37	A"	1084	1069	0.63
38	A"	958	944	0.02
39	A"	831	820	0.83
40	A"	749	739	0.09
41	A"	724	714	4.38
42	A"	245	241	0.00
43	A"	150	148	0.39
44	A"	93	92	0.20
45	A"	67	66	1.34

Unscaled Zero Point Vibrational Energy (zpe) 32704.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 32246.6 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 B97D3/cc-pVTZ

A	B	C
0.50058	0.02605	0.02535

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.492	0.094	0.000
Cl2	-2.470	1.631	0.000
C3	0.000	0.375	0.000
C4	0.816	-0.924	0.000
C5	2.328	-0.678	0.000
C6	3.142	-1.973	0.000
H7	4.218	-1.769	0.000
H8	-1.803	-0.457	0.889
H9	-1.803	-0.457	-0.889
H10	0.255	0.977	-0.880
H11	0.255	0.977	0.880
H12	0.547	-1.527	0.879
H13	0.547	-1.527	-0.879
H14	2.593	-0.074	0.878
H15	2.593	-0.074	-0.878
H16	2.916	-2.580	0.884
H17	2.916	-2.580	-0.884

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8215	1.5183	2.5225	3.8970	5.0743	6.0062	1.0918	1.0918	2.1457	2.1457	2.7497	2.7497	4.1820	4.1820	5.2317	5.2317
Cl2	1.8215		2.7713	4.1622	5.3244	6.6697	7.5025	2.3659	2.3659	2.9372	2.9372	4.4555	4.4555	5.4144	5.4144	6.8943	6.8943
C3	1.5183	2.7713		1.5335	2.5545	3.9222	4.7312	2.1761	2.1761	1.0961	1.0961	2.1652	2.1652	2.7743	2.7743	4.2448	4.2448
C4	2.5225	4.1622	1.5335		1.5317	2.5519	3.5054	2.8048	2.8048	2.1681	2.1681	1.0989	1.0989	2.1568	2.1568	2.8175	2.8175
C5	3.8970	5.3244	2.5545	1.5317		1.5298	2.1825	4.2312	4.2312	2.7944	2.7944	2.1590	2.1590	1.0979	1.0979	2.1788	2.1788
C6	5.0743	6.6697	3.9222	2.5519	1.5298		1.0948	5.2481	5.2481	4.2203	4.2203	2.7751	2.7751	2.1626	2.1626	1.0961	1.0961
H7	6.0062	7.5025	4.7312	3.5054	2.1825	1.0948		6.2259	6.2259	4.9009	4.9009	3.7815	3.7815	2.5064	2.5064	1.7700	1.7700
H8	1.0918	2.3659	2.1761	2.8048	4.2312	5.2481	6.2259		1.7784	3.0695	2.5084	2.5827	3.1297	4.4132	4.7538	5.1750	5.4705
H9	1.0918	2.3659	2.1761	2.8048	4.2312	5.2481	6.2259	1.7784		2.5084	3.0695	3.1297	2.5827	4.7538	4.4132	5.4705	5.1750
H10	2.1457	2.9372	1.0961	2.1681	2.7944	4.2203	4.9009	3.0695	2.5084		1.7598	3.0735	2.5207	3.1084	2.5638	4.7800	4.4425
H11	2.1457	2.9372	1.0961	2.1681	2.7944	4.2203	4.9009	2.5084	3.0695	1.7598		2.5207	3.0735	2.5638	3.1084	4.4425	4.7800
H12	2.7497	4.4555	2.1652	1.0989	2.1590	2.7751	3.7815	2.5827	3.1297	3.0735	2.5207		1.7571	2.5091	3.0626	2.5924	3.1350
H13	2.7497	4.4555	2.1652	1.0989	2.1590	2.7751	3.7815	3.1297	2.5827	2.5207	3.0735	1.7571		3.0626	2.5091	3.1350	2.5924
H14	4.1820	5.4144	2.7743	2.1568	1.0979	2.1626	2.5064	4.4132	4.7538	3.1084	2.5638	2.5091	3.0626		1.7553	2.5268	3.0804
H15	4.1820	5.4144	2.7743	2.1568	1.0979	2.1626	2.5064	4.7538	4.4132	2.5638	3.1084	3.0626	2.5091	1.7553		3.0804	2.5268
H16	5.2317	6.8943	4.2448	2.8175	2.1788	1.0961	1.7700	5.1750	5.4705	4.7800	4.4425	2.5924	3.1350	2.5268	3.0804		1.7686
H17	5.2317	6.8943	4.2448	2.8175	2.1788	1.0961	1.7700	5.4705	5.1750	4.4425	4.7800	3.1350	2.5924	3.0804	2.5268	1.7686

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	111.827	C1	C3	H10	109.161
C1	C3	H11	109.161	Cl2	C1	C3	112.159
Cl2	C1	H8	106.287	Cl2	C1	H9	106.287
C3	C1	H8	111.550	C3	C1	H9	111.550
C3	C4	C5	113.108	C3	C4	H12	109.532
C3	C4	H13	109.532	C4	C3	H10	109.909
C4	C3	H11	109.909	C4	C5	C6	113.092
C4	C5	H14	109.051	C4	C5	H15	109.051
C5	C4	H12	109.145	C5	C4	H13	109.145
C5	C6	H7	111.557	C5	C6	H16	111.039
C5	C6	H17	111.039	C6	C5	H14	109.648
C6	C5	H15	109.648	H7	C6	H16	107.730
H7	C6	H17	107.730	H8	C1	H9	108.712
H10	C3	H11	106.735	H12	C4	H13	106.140
H14	C5	H15	106.110	H16	C6	H17	107.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.084
2	Cl	-0.197
3	C	-0.114
4	C	-0.119
5	C	-0.115
6	C	-0.267
7	H	0.086
8	H	0.106
9	H	0.106
10	H	0.084
11	H	0.084
12	H	0.066
13	H	0.066
14	H	0.071
15	H	0.071
16	H	0.079
17	H	0.079

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

	x	y	z	Total
	1.609	-1.743	0.000	2.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.830	4.174	0.000
y	4.174	-49.395	0.000
z	0.000	0.000	-45.756

Traceless
	x	y	z
x	-3.255	4.174	0.000
y	4.174	-1.102	0.000
z	0.000	0.000	4.357

Polar
3z²-r²	8.713
x²-y²	-1.435
xy	4.174
xz	0.000
yz	0.000

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

	x	y	z
x	13.316	-2.377	0.000
y	-2.377	11.637	0.000
z	0.000	0.000	9.139

<r²> (average value of r²) Å²

<r²>	407.266
(<r²>)^1/2	20.181

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

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