CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-657.399844
Energy at 298.15K	-657.411855
HF Energy	-657.399844
Nuclear repulsion energy	283.601783

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	2991	34.99
2	A'	3099	2964	22.08
3	A'	3055	2923	23.35
4	A'	3045	2913	35.88
5	A'	3039	2907	29.60
6	A'	3024	2893	12.75
7	A'	1509	1443	11.87
8	A'	1500	1435	0.52
9	A'	1493	1428	2.18
10	A'	1489	1424	0.05
11	A'	1486	1421	0.14
12	A'	1428	1366	4.62
13	A'	1424	1362	0.18
14	A'	1389	1329	11.63
15	A'	1330	1272	11.67
16	A'	1266	1211	8.08
17	A'	1146	1096	1.86
18	A'	1083	1036	0.31
19	A'	1068	1022	6.66
20	A'	1031	987	0.63
21	A'	923	882	1.29
22	A'	762	729	43.33
23	A'	460	440	2.97
24	A'	352	337	0.70
25	A'	266	254	1.64
26	A'	123	118	1.29
27	A"	3159	3022	11.69
28	A"	3114	2979	58.99
29	A"	3100	2965	21.05
30	A"	3077	2943	14.40
31	A"	3053	2921	2.83
32	A"	1502	1436	8.08
33	A"	1349	1290	0.46
34	A"	1340	1282	0.18
35	A"	1298	1242	0.12
36	A"	1228	1175	0.04
37	A"	1116	1067	0.49
38	A"	982	940	0.02
39	A"	850	813	0.91
40	A"	758	725	0.05
41	A"	727	695	4.31
42	A"	219	209	0.00
43	A"	153	146	0.51
44	A"	84	80	0.38
45	A"	53	51	1.15

Unscaled Zero Point Vibrational Energy (zpe) 33536.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 32080.9 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/aug-cc-pVTZ

A	B	C
0.50573	0.02639	0.02568

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.489	0.101	0.000
Cl2	-2.454	1.621	0.000
C3	0.000	0.376	0.000
C4	0.810	-0.918	0.000
C5	2.316	-0.675	0.000
C6	3.123	-1.967	0.000
H7	4.194	-1.769	0.000
H8	-1.793	-0.453	0.885
H9	-1.793	-0.453	-0.885
H10	0.255	0.974	-0.877
H11	0.255	0.974	0.877
H12	0.543	-1.517	0.876
H13	0.543	-1.517	-0.876
H14	2.582	-0.076	0.875
H15	2.582	-0.076	-0.875
H16	2.895	-2.569	0.881
H17	2.895	-2.569	-0.881

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8004	1.5142	2.5146	3.8829	5.0542	5.9830	1.0872	1.0872	2.1388	2.1388	2.7407	2.7407	4.1673	4.1673	5.2078	5.2078
Cl2	1.8004		2.7515	4.1349	5.2933	6.6311	7.4624	2.3496	2.3496	2.9203	2.9203	4.4261	4.4261	5.3852	5.3852	6.8512	6.8512
C3	1.5142	2.7515		1.5263	2.5431	3.9041	4.7109	2.1646	2.1646	1.0917	1.0917	2.1550	2.1550	2.7630	2.7630	4.2225	4.2225
C4	2.5146	4.1349	1.5263		1.5247	2.5396	3.4896	2.7885	2.7885	2.1574	2.1574	1.0944	1.0944	2.1473	2.1473	2.8016	2.8016
C5	3.8829	5.2933	2.5431	1.5247		1.5233	2.1738	4.2087	4.2087	2.7808	2.7808	2.1490	2.1490	1.0930	1.0930	2.1676	2.1676
C6	5.0542	6.6311	3.9041	2.5396	1.5233		1.0899	5.2193	5.2193	4.2000	4.2000	2.7617	2.7617	2.1525	2.1525	1.0913	1.0913
H7	5.9830	7.4624	4.7109	3.4896	2.1738	1.0899		6.1939	6.1939	4.8791	4.8791	3.7638	3.7638	2.4960	2.4960	1.7626	1.7626
H8	1.0872	2.3496	2.1646	2.7885	4.2087	5.2193	6.1939		1.7693	3.0556	2.4966	2.5666	3.1123	4.3910	4.7303	5.1433	5.4379
H9	1.0872	2.3496	2.1646	2.7885	4.2087	5.2193	6.1939	1.7693		2.4966	3.0556	3.1123	2.5666	4.7303	4.3910	5.4379	5.1433
H10	2.1388	2.9203	1.0917	2.1574	2.7808	4.2000	4.8791	3.0556	2.4966		1.7541	3.0591	2.5070	3.0955	2.5522	4.7549	4.4180
H11	2.1388	2.9203	1.0917	2.1574	2.7808	4.2000	4.8791	2.4966	3.0556	1.7541		2.5070	3.0591	2.5522	3.0955	4.4180	4.7549
H12	2.7407	4.4261	2.1550	1.0944	2.1490	2.7617	3.7638	2.5666	3.1123	3.0591	2.5070		1.7518	2.4965	3.0491	2.5767	3.1188
H13	2.7407	4.4261	2.1550	1.0944	2.1490	2.7617	3.7638	3.1123	2.5666	2.5070	3.0591	1.7518		3.0491	2.4965	3.1188	2.5767
H14	4.1673	5.3852	2.7630	2.1473	1.0930	2.1525	2.4960	4.3910	4.7303	3.0955	2.5522	2.4965	3.0491		1.7492	2.5126	3.0652
H15	4.1673	5.3852	2.7630	2.1473	1.0930	2.1525	2.4960	4.7303	4.3910	2.5522	3.0955	3.0491	2.4965	1.7492		3.0652	2.5126
H16	5.2078	6.8512	4.2225	2.8016	2.1676	1.0913	1.7626	5.1433	5.4379	4.7549	4.4180	2.5767	3.1188	2.5126	3.0652		1.7622
H17	5.2078	6.8512	4.2225	2.8016	2.1676	1.0913	1.7626	5.4379	5.1433	4.4180	4.7549	3.1188	2.5767	3.0652	2.5126	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	111.591	C1	C3	H10	109.247
C1	C3	H11	109.247	Cl2	C1	C3	111.933
Cl2	C1	H8	106.277	Cl2	C1	H9	106.277
C3	C1	H8	111.573	C3	C1	H9	111.573
C3	C4	C5	112.921	C3	C4	H12	109.524
C3	C4	H13	109.524	C4	C3	H10	109.869
C4	C3	H11	109.869	C4	C5	C6	112.862
C4	C5	H14	109.113	C4	C5	H15	109.113
C5	C4	H12	109.167	C5	C4	H13	109.167
C5	C6	H7	111.506	C5	C6	H16	110.921
C5	C6	H17	110.921	C6	C5	H14	109.624
C6	C5	H15	109.624	H7	C6	H16	107.824
H7	C6	H17	107.824	H8	C1	H9	108.919
H10	C3	H11	106.900	H12	C4	H13	106.322
H14	C5	H15	106.291	H16	C6	H17	107.683

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.337
2	Cl	-0.365
3	C	-0.333
4	C	-0.299
5	C	-0.367
6	C	-1.040
7	H	0.243
8	H	0.216
9	H	0.216
10	H	0.257
11	H	0.257
12	H	0.266
13	H	0.266
14	H	0.240
15	H	0.240
16	H	0.270
17	H	0.270

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

	x	y	z	Total
	1.608	-1.767	0.000	2.390
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.683	4.180	0.000
y	4.180	-49.338	0.000
z	0.000	0.000	-45.607

Traceless
	x	y	z
x	-3.211	4.180	0.000
y	4.180	-1.192	0.000
z	0.000	0.000	4.403

Polar
3z²-r²	8.806
x²-y²	-1.346
xy	4.180
xz	0.000
yz	0.000

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

	x	y	z
x	13.447	-2.029	0.000
y	-2.029	11.965	0.000
z	0.000	0.000	9.817

<r²> (average value of r²) Å²

<r²>	402.441
(<r²>)^1/2	20.061

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

using model chemistry: wB97X-D/aug-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/aug-cc-pVTZ

States and conformations

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