CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-657.479933
Energy at 298.15K	-657.491996
Nuclear repulsion energy	282.329613

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	2984	39.35
2	A'	3077	2974	24.68
3	A'	3033	2931	26.41
4	A'	3023	2922	38.13
5	A'	3013	2913	27.82
6	A'	2999	2899	8.67
7	A'	1517	1466	8.69
8	A'	1506	1456	0.13
9	A'	1495	1445	1.56
10	A'	1491	1442	0.53
11	A'	1489	1439	0.19
12	A'	1422	1375	2.42
13	A'	1402	1355	0.19
14	A'	1377	1331	13.12
15	A'	1323	1279	11.18
16	A'	1260	1218	10.44
17	A'	1131	1094	1.71
18	A'	1061	1026	0.39
19	A'	1046	1011	7.31
20	A'	1010	976	0.29
21	A'	905	875	1.29
22	A'	722	698	47.32
23	A'	450	435	3.86
24	A'	343	332	0.78
25	A'	258	250	1.96
26	A'	120	116	1.24
27	A"	3131	3026	15.67
28	A"	3081	2978	68.29
29	A"	3068	2966	18.69
30	A"	3042	2941	15.51
31	A"	3019	2918	2.03
32	A"	1504	1454	6.97
33	A"	1338	1293	0.45
34	A"	1330	1285	0.33
35	A"	1292	1249	0.12
36	A"	1227	1186	0.10
37	A"	1107	1070	0.63
38	A"	976	943	0.02
39	A"	848	820	0.82
40	A"	765	739	0.08
41	A"	739	715	4.34
42	A"	249	241	0.00
43	A"	155	150	0.40
44	A"	104	100	0.26
45	A"	72	70	1.34

Unscaled Zero Point Vibrational Energy (zpe) 33303.6 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 32191.3 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 B3LYP/cc-pVTZ

A	B	C
0.50342	0.02609	0.02539

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.494	0.108	0.000
Cl2	-2.451	1.653	0.000
C3	0.000	0.371	0.000
C4	0.806	-0.931	0.000
C5	2.318	-0.700	0.000
C6	3.124	-1.998	0.000
H7	4.197	-1.799	0.000
H8	-1.811	-0.437	0.885
H9	-1.811	-0.437	-0.885
H10	0.259	0.969	-0.876
H11	0.259	0.969	0.876
H12	0.534	-1.531	0.875
H13	0.534	-1.531	-0.875
H14	2.590	-0.101	0.874
H15	2.590	-0.101	-0.874
H16	2.899	-2.603	0.881
H17	2.899	-2.603	-0.881

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8175	1.5164	2.5239	3.8967	5.0752	6.0014	1.0871	1.0871	2.1402	2.1402	2.7503	2.7503	4.1812	4.1812	5.2368	5.2368
Cl2	1.8175		2.7664	4.1582	5.3186	6.6643	7.4909	2.3583	2.3583	2.9293	2.9293	4.4514	4.4514	5.4088	5.4088	6.8932	6.8932
C3	1.5164	2.7664		1.5314	2.5538	3.9204	4.7245	2.1717	2.1717	1.0923	1.0923	2.1602	2.1602	2.7739	2.7739	4.2454	4.2454
C4	2.5239	4.1582	1.5314		1.5295	2.5513	3.4996	2.8070	2.8070	2.1632	2.1632	1.0950	1.0950	2.1527	2.1527	2.8197	2.8197
C5	3.8967	5.3186	2.5538	1.5295		1.5273	2.1762	4.2315	4.2315	2.7921	2.7921	2.1536	2.1536	1.0939	1.0939	2.1755	2.1755
C6	5.0752	6.6643	3.9204	2.5513	1.5273		1.0907	5.2513	5.2513	4.2166	4.2166	2.7732	2.7732	2.1555	2.1555	1.0920	1.0920
H7	6.0014	7.4909	4.7245	3.4996	2.1762	1.0907		6.2235	6.2235	4.8926	4.8926	3.7750	3.7750	2.4958	2.4958	1.7619	1.7619
H8	1.0871	2.3583	2.1717	2.8070	4.2315	5.2513	6.2235		1.7703	3.0604	2.5029	2.5879	3.1298	4.4140	4.7516	5.1845	5.4770
H9	1.0871	2.3583	2.1717	2.8070	4.2315	5.2513	6.2235	1.7703		2.5029	3.0604	3.1298	2.5879	4.7516	4.4140	5.4770	5.1845
H10	2.1402	2.9293	1.0923	2.1632	2.7921	4.2166	4.8926	3.0604	2.5029		1.7522	3.0647	2.5151	3.1051	2.5650	4.7768	4.4420
H11	2.1402	2.9293	1.0923	2.1632	2.7921	4.2166	4.8926	2.5029	3.0604	1.7522		2.5151	3.0647	2.5650	3.1051	4.4420	4.7768
H12	2.7503	4.4514	2.1602	1.0950	2.1536	2.7732	3.7750	2.5879	3.1298	3.0647	2.5151		1.7502	2.5039	3.0542	2.5967	3.1347
H13	2.7503	4.4514	2.1602	1.0950	2.1536	2.7732	3.7750	3.1298	2.5879	2.5151	3.0647	1.7502		3.0542	2.5039	3.1347	2.5967
H14	4.1812	5.4088	2.7739	2.1527	1.0939	2.1555	2.4958	4.4140	4.7516	3.1051	2.5650	2.5039	3.0542		1.7478	2.5208	3.0714
H15	4.1812	5.4088	2.7739	2.1527	1.0939	2.1555	2.4958	4.7516	4.4140	2.5650	3.1051	3.0542	2.5039	1.7478		3.0714	2.5208
H16	5.2368	6.8932	4.2454	2.8197	2.1755	1.0920	1.7619	5.1845	5.4770	4.7768	4.4420	2.5967	3.1347	2.5208	3.0714		1.7617
H17	5.2368	6.8932	4.2454	2.8197	2.1755	1.0920	1.7619	5.4770	5.1845	4.4420	4.7768	3.1347	2.5967	3.0714	2.5208	1.7617

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	111.809	C1	C3	H10	109.174
C1	C3	H11	109.174	Cl2	C1	C3	111.837
Cl2	C1	H8	105.810	Cl2	C1	H9	105.810
C3	C1	H8	111.999	C3	C1	H9	111.999
C3	C4	C5	113.090	C3	C4	H12	109.545
C3	C4	H13	109.545	C4	C3	H10	109.942
C4	C3	H11	109.942	C4	C5	C6	113.158
C4	C5	H14	109.157	C4	C5	H15	109.157
C5	C4	H12	109.162	C5	C4	H13	109.162
C5	C6	H7	111.362	C5	C6	H16	111.230
C5	C6	H17	111.230	C6	C5	H14	109.534
C6	C5	H15	109.534	H7	C6	H16	107.646
H7	C6	H17	107.646	H8	C1	H9	109.013
H10	C3	H11	106.657	H12	C4	H13	106.098
H14	C5	H15	106.051	H16	C6	H17	107.538

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.112	-0.223
2	Cl	-0.194	-0.183
3	C	-0.151	0.174
4	C	-0.158	-0.010
5	C	-0.151	0.221
6	C	-0.304	-0.240
7	H	0.101	0.058
8	H	0.121	0.127
9	H	0.121	0.127
10	H	0.101	-0.015
11	H	0.101	-0.015
12	H	0.084	-0.011
13	H	0.084	-0.011
14	H	0.088	-0.049
15	H	0.088	-0.049
16	H	0.091	0.049
17	H	0.091	0.049

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

	x	y	z	Total
	1.572	-1.771	0.000	2.368
CHELPG
AIM
ESP	1.579	-1.850	0.000	2.432

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.031	4.221	0.000
y	4.221	-49.815	0.000
z	0.000	0.000	-46.051

Traceless
	x	y	z
x	-3.098	4.221	0.000
y	4.221	-1.274	0.000
z	0.000	0.000	4.372

Polar
3z²-r²	8.744
x²-y²	-1.216
xy	4.221
xz	0.000
yz	0.000

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

	x	y	z
x	12.841	-2.270	0.000
y	-2.270	11.423	0.000
z	0.000	0.000	8.978

<r²> (average value of r²) Å²

<r²>	406.835
(<r²>)^1/2	20.170

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

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

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