CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-657.479885
Energy at 298.15K	-657.491894
HF Energy	-657.479885
Nuclear repulsion energy	282.303857

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2984	39.41
2	A'	3076	2974	24.78
3	A'	3033	2932	26.34
4	A'	3022	2922	38.49
5	A'	3013	2912	27.35
6	A'	2999	2899	8.44
7	A'	1517	1466	8.70
8	A'	1506	1455	0.12
9	A'	1494	1445	1.67
10	A'	1491	1441	0.46
11	A'	1488	1439	0.16
12	A'	1418	1370	2.29
13	A'	1398	1352	0.36
14	A'	1373	1328	13.03
15	A'	1320	1276	11.56
16	A'	1257	1215	10.27
17	A'	1130	1092	1.69
18	A'	1059	1023	0.56
19	A'	1045	1010	7.24
20	A'	1009	975	0.26
21	A'	903	873	1.28
22	A'	720	696	47.44
23	A'	448	433	3.83
24	A'	341	330	0.80
25	A'	257	249	1.99
26	A'	115	111	1.21
27	A"	3130	3026	15.86
28	A"	3081	2978	69.30
29	A"	3069	2967	17.44
30	A"	3042	2941	15.44
31	A"	3019	2918	1.90
32	A"	1502	1452	6.96
33	A"	1337	1292	0.52
34	A"	1327	1283	0.27
35	A"	1291	1248	0.12
36	A"	1226	1185	0.10
37	A"	1105	1069	0.64
38	A"	973	941	0.02
39	A"	845	817	0.82
40	A"	764	738	0.08
41	A"	738	714	4.33
42	A"	243	235	0.00
43	A"	148	143	0.45
44	A"	102	99	0.24
45	A"	65	63	1.31

Unscaled Zero Point Vibrational Energy (zpe) 33263.2 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 32155.6 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.50340	0.02609	0.02538

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.496	0.107	0.000
Cl2	-2.461	1.640	0.000
C3	0.000	0.374	0.000
C4	0.811	-0.927	0.000
C5	2.323	-0.690	0.000
C6	3.134	-1.987	0.000
H7	4.206	-1.785	0.000
H8	-1.804	-0.446	0.884
H9	-1.804	-0.446	-0.884
H10	0.256	0.972	-0.877
H11	0.256	0.972	0.877
H12	0.542	-1.525	0.876
H13	0.542	-1.525	-0.876
H14	2.593	-0.091	0.874
H15	2.593	-0.091	-0.874
H16	2.910	-2.591	0.881
H17	2.910	-2.591	-0.881

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8121	1.5194	2.5274	3.9012	5.0808	6.0068	1.0872	1.0872	2.1414	2.1414	2.7532	2.7532	4.1853	4.1853	5.2408	5.2408
Cl2	1.8121		2.7674	4.1585	5.3215	6.6674	7.4948	2.3590	2.3590	2.9315	2.9315	4.4499	4.4499	5.4129	5.4129	6.8941	6.8941
C3	1.5194	2.7674		1.5329	2.5555	3.9236	4.7274	2.1697	2.1697	1.0917	1.0917	2.1606	2.1606	2.7754	2.7754	4.2473	4.2473
C4	2.5274	4.1585	1.5329		1.5308	2.5534	3.5015	2.8017	2.8017	2.1641	2.1641	1.0945	1.0945	2.1532	2.1532	2.8203	2.8203
C5	3.9012	5.3215	2.5555	1.5308		1.5291	2.1774	4.2278	4.2278	2.7942	2.7942	2.1539	2.1539	1.0934	1.0934	2.1760	2.1760
C6	5.0808	6.6674	3.9236	2.5534	1.5291		1.0907	5.2475	5.2475	4.2200	4.2200	2.7748	2.7748	2.1563	2.1563	1.0917	1.0917
H7	6.0068	7.4948	4.7274	3.5015	2.1774	1.0907		6.2199	6.2199	4.8961	4.8961	3.7762	3.7762	2.4967	2.4967	1.7621	1.7621
H8	1.0872	2.3590	2.1697	2.8017	4.2278	5.2475	6.2199		1.7687	3.0583	2.5004	2.5819	3.1247	4.4105	4.7482	5.1793	5.4719
H9	1.0872	2.3590	2.1697	2.8017	4.2278	5.2475	6.2199	1.7687		2.5004	3.0583	3.1247	2.5819	4.7482	4.4105	5.4719	5.1793
H10	2.1414	2.9315	1.0917	2.1641	2.7942	4.2200	4.8961	3.0583	2.5004		1.7534	3.0645	2.5141	3.1079	2.5676	4.7787	4.4436
H11	2.1414	2.9315	1.0917	2.1641	2.7942	4.2200	4.8961	2.5004	3.0583	1.7534		2.5141	3.0645	2.5676	3.1079	4.4436	4.7787
H12	2.7532	4.4499	2.1606	1.0945	2.1539	2.7748	3.7762	2.5819	3.1247	3.0645	2.5141		1.7513	2.5025	3.0538	2.5974	3.1357
H13	2.7532	4.4499	2.1606	1.0945	2.1539	2.7748	3.7762	3.1247	2.5819	2.5141	3.0645	1.7513		3.0538	2.5025	3.1357	2.5974
H14	4.1853	5.4129	2.7754	2.1532	1.0934	2.1563	2.4967	4.4105	4.7482	3.1079	2.5676	2.5025	3.0538		1.7489	2.5199	3.0711
H15	4.1853	5.4129	2.7754	2.1532	1.0934	2.1563	2.4967	4.7482	4.4105	2.5676	3.1079	3.0538	2.5025	1.7489		3.0711	2.5199
H16	5.2408	6.8941	4.2473	2.8203	2.1760	1.0917	1.7621	5.1793	5.4719	4.7787	4.4436	2.5974	3.1357	2.5199	3.0711		1.7622
H17	5.2408	6.8941	4.2473	2.8203	2.1760	1.0917	1.7621	5.4719	5.1793	4.4436	4.7787	3.1357	2.5974	3.0711	2.5199	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	111.795	C1	C3	H10	109.091
C1	C3	H11	109.091	Cl2	C1	C3	112.038
Cl2	C1	H8	106.199	Cl2	C1	H9	106.199
C3	C1	H8	111.616	C3	C1	H9	111.616
C3	C4	C5	113.050	C3	C4	H12	109.516
C3	C4	H13	109.516	C4	C3	H10	109.944
C4	C3	H11	109.944	C4	C5	C6	113.121
C4	C5	H14	109.139	C4	C5	H15	109.139
C5	C4	H12	109.129	C5	C4	H13	109.129
C5	C6	H7	111.334	C5	C6	H16	111.159
C5	C6	H17	111.159	C6	C5	H14	109.496
C6	C5	H15	109.496	H7	C6	H16	107.692
H7	C6	H17	107.692	H8	C1	H9	108.870
H10	C3	H11	106.843	H12	C4	H13	106.275
H14	C5	H15	106.215	H16	C6	H17	107.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.112
2	Cl	-0.194
3	C	-0.151
4	C	-0.159
5	C	-0.151
6	C	-0.304
7	H	0.101
8	H	0.121
9	H	0.121
10	H	0.101
11	H	0.101
12	H	0.084
13	H	0.084
14	H	0.088
15	H	0.088
16	H	0.091
17	H	0.091

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

	x	y	z	Total
	1.575	-1.770	0.000	2.369
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.045	4.221	-0.003
y	4.221	-49.809	0.000
z	-0.003	0.000	-46.047

Traceless
	x	y	z
x	-3.117	4.221	-0.003
y	4.221	-1.263	0.000
z	-0.003	0.000	4.381

Polar
3z²-r²	8.761
x²-y²	-1.236
xy	4.221
xz	-0.003
yz	0.000

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

	x	y	z
x	12.846	-2.270	0.000
y	-2.270	11.417	-0.001
z	0.000	-0.001	8.977

<r²> (average value of r²) Å²

<r²>	406.905
(<r²>)^1/2	20.172

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

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