CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-654.095098
Energy at 298.15K	-654.107208
Nuclear repulsion energy	281.436970

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3000	29.91
2	A'	3107	2981	18.14
3	A'	3073	2949	14.98
4	A'	3053	2929	38.50
5	A'	3051	2927	13.52
6	A'	3040	2916	4.38
7	A'	1565	1501	11.19
8	A'	1554	1491	6.97
9	A'	1543	1480	1.61
10	A'	1539	1476	0.23
11	A'	1531	1468	2.50
12	A'	1461	1402	6.95
13	A'	1403	1346	1.56
14	A'	1396	1339	10.80
15	A'	1351	1297	17.14
16	A'	1295	1243	3.00
17	A'	1147	1100	10.05
18	A'	1063	1020	0.19
19	A'	1046	1004	9.59
20	A'	1009	968	1.18
21	A'	917	879	1.78
22	A'	720	690	46.21
23	A'	458	439	4.59
24	A'	347	333	1.16
25	A'	263	252	2.42
26	A'	121	116	1.16
27	A"	3172	3043	13.00
28	A"	3128	3001	63.20
29	A"	3120	2994	0.33
30	A"	3094	2968	6.34
31	A"	3071	2946	1.01
32	A"	1563	1500	10.65
33	A"	1373	1317	0.88
34	A"	1368	1312	0.12
35	A"	1328	1274	0.37
36	A"	1253	1203	0.00
37	A"	1142	1096	1.21
38	A"	1006	965	0.09
39	A"	870	835	2.63
40	A"	782	751	0.22
41	A"	753	723	9.54
42	A"	254	243	0.00
43	A"	157	151	0.49
44	A"	107	103	0.35
45	A"	73	70	1.28

Unscaled Zero Point Vibrational Energy (zpe) 33895.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 32519.6 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 B3PW91/3-21G*

A	B	C
0.49215	0.02607	0.02535

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.500	0.091	0.000
Cl2	-2.462	1.639	0.000
C3	0.000	0.378	0.000
C4	0.811	-0.934	0.000
C5	2.329	-0.674	0.000
C6	3.137	-1.984	0.000
H7	4.214	-1.783	0.000
H8	-1.802	-0.460	0.894
H9	-1.802	-0.460	-0.894
H10	0.254	0.972	-0.886
H11	0.254	0.972	0.886
H12	0.548	-1.530	0.886
H13	0.548	-1.530	-0.886
H14	2.592	-0.077	0.885
H15	2.592	-0.077	-0.885
H16	2.900	-2.583	0.888
H17	2.900	-2.583	-0.888

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8232	1.5270	2.5279	3.9049	5.0795	6.0134	1.0927	1.0927	2.1538	2.1538	2.7574	2.7574	4.1897	4.1897	5.2246	5.2246
Cl2	1.8232		2.7667	4.1636	5.3209	6.6690	7.5025	2.3755	2.3755	2.9342	2.9342	4.4595	4.4595	5.4106	5.4106	6.8826	6.8826
C3	1.5270	2.7667		1.5420	2.5558	3.9262	4.7358	2.1793	2.1793	1.0971	1.0971	2.1733	2.1733	2.7763	2.7763	4.2384	4.2384
C4	2.5279	4.1636	1.5420		1.5403	2.5516	3.5075	2.8022	2.8022	2.1746	2.1746	1.0998	1.0998	2.1651	2.1651	2.8057	2.8057
C5	3.9049	5.3209	2.5558	1.5403		1.5386	2.1868	4.2326	4.2326	2.7933	2.7933	2.1661	2.1661	1.0988	1.0988	2.1813	2.1813
C6	5.0795	6.6690	3.9262	2.5516	1.5386		1.0963	5.2452	5.2452	4.2229	4.2229	2.7739	2.7739	2.1712	2.1712	1.0972	1.0972
H7	6.0134	7.5025	4.7358	3.5075	2.1868	1.0963		6.2247	6.2247	4.9050	4.9050	3.7807	3.7807	2.5146	2.5146	1.7766	1.7766
H8	1.0927	2.3755	2.1793	2.8022	4.2326	5.2452	6.2247		1.7871	3.0740	2.5063	2.5817	3.1356	4.4110	4.7559	5.1591	5.4582
H9	1.0927	2.3755	2.1793	2.8022	4.2326	5.2452	6.2247	1.7871		2.5063	3.0740	3.1356	2.5817	4.7559	4.4110	5.4582	5.1591
H10	2.1538	2.9342	1.0971	2.1746	2.7933	4.2229	4.9050	3.0740	2.5063		1.7728	3.0802	2.5191	3.1150	2.5626	4.7738	4.4316
H11	2.1538	2.9342	1.0971	2.1746	2.7933	4.2229	4.9050	2.5063	3.0740	1.7728		2.5191	3.0802	2.5626	3.1150	4.4316	4.7738
H12	2.7574	4.4595	2.1733	1.0998	2.1661	2.7739	3.7807	2.5817	3.1356	3.0802	2.5191		1.7719	2.5079	3.0699	2.5774	3.1291
H13	2.7574	4.4595	2.1733	1.0998	2.1661	2.7739	3.7807	3.1356	2.5817	2.5191	3.0802	1.7719		3.0699	2.5079	3.1291	2.5774
H14	4.1897	5.4106	2.7763	2.1651	1.0988	2.1712	2.5146	4.4110	4.7559	3.1150	2.5626	2.5079	3.0699		1.7690	2.5244	3.0847
H15	4.1897	5.4106	2.7763	2.1651	1.0988	2.1712	2.5146	4.7559	4.4110	2.5626	3.1150	3.0699	2.5079	1.7690		3.0847	2.5244
H16	5.2246	6.8826	4.2384	2.8057	2.1813	1.0972	1.7766	5.1591	5.4582	4.7738	4.4316	2.5774	3.1291	2.5244	3.0847		1.7769
H17	5.2246	6.8826	4.2384	2.8057	2.1813	1.0972	1.7766	5.4582	5.1591	4.4316	4.7738	3.1291	2.5774	3.0847	2.5244	1.7769

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	110.907	C1	C3	H10	109.223
C1	C3	H11	109.223	Cl2	C1	C3	111.038
Cl2	C1	H8	106.402	Cl2	C1	H9	106.402
C3	C1	H8	111.512	C3	C1	H9	111.512
C3	C4	C5	112.027	C3	C4	H12	109.564
C3	C4	H13	109.564	C4	C3	H10	109.819
C4	C3	H11	109.819	C4	C5	C6	111.935
C4	C5	H14	109.096	C4	C5	H15	109.096
C5	C4	H12	109.121	C5	C4	H13	109.121
C5	C6	H7	111.071	C5	C6	H16	110.582
C5	C6	H17	110.582	C6	C5	H14	109.693
C6	C5	H15	109.693	H7	C6	H16	108.182
H7	C6	H17	108.182	H8	C1	H9	109.728
H10	C3	H11	107.788	H12	C4	H13	107.326
H14	C5	H15	107.208	H16	C6	H17	108.140

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.521
2	Cl	-0.072
3	C	-0.429
4	C	-0.410
5	C	-0.428
6	C	-0.616
7	H	0.213
8	H	0.261
9	H	0.261
10	H	0.235
11	H	0.235
12	H	0.212
13	H	0.212
14	H	0.214
15	H	0.214
16	H	0.209
17	H	0.209

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

	x	y	z	Total
	1.670	-1.918	0.000	2.543
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.396	4.325	0.000
y	4.325	-48.881	0.000
z	0.000	0.000	-45.580

Traceless
	x	y	z
x	-3.165	4.325	0.000
y	4.325	-0.893	0.000
z	0.000	0.000	4.058

Polar
3z²-r²	8.116
x²-y²	-1.515
xy	4.325
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	407.068
(<r²>)^1/2	20.176

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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