CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-657.310143
Energy at 298.15K	-657.322181
HF Energy	-657.310143
Nuclear repulsion energy	282.653830

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2992	38.01
2	A'	3108	2960	24.63
3	A'	3065	2919	25.38
4	A'	3053	2907	38.07
5	A'	3048	2902	38.24
6	A'	3033	2888	15.97
7	A'	1513	1441	11.74
8	A'	1506	1434	0.71
9	A'	1499	1428	2.52
10	A'	1496	1424	0.58
11	A'	1493	1422	0.19
12	A'	1435	1367	5.56
13	A'	1430	1362	2.67
14	A'	1394	1328	17.56
15	A'	1337	1274	15.67
16	A'	1271	1210	5.84
17	A'	1146	1091	2.62
18	A'	1086	1034	0.39
19	A'	1072	1021	7.24
20	A'	1035	985	0.99
21	A'	924	880	1.31
22	A'	769	732	46.04
23	A'	462	440	3.20
24	A'	353	336	0.84
25	A'	267	255	1.80
26	A'	124	118	1.48
27	A"	3174	3023	14.07
28	A"	3129	2980	64.45
29	A"	3116	2968	23.01
30	A"	3092	2945	19.05
31	A"	3069	2922	3.58
32	A"	1508	1436	10.12
33	A"	1348	1284	0.95
34	A"	1341	1277	0.49
35	A"	1299	1237	0.32
36	A"	1229	1170	0.15
37	A"	1124	1071	0.91
38	A"	985	938	0.01
39	A"	853	812	1.03
40	A"	763	727	0.06
41	A"	734	699	3.90
42	A"	228	217	0.00
43	A"	154	147	0.56
44	A"	86	82	0.18
45	A"	64	61	1.50

Unscaled Zero Point Vibrational Energy (zpe) 33679.2 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 32072.7 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/6-31+G**

A	B	C
0.50256	0.02622	0.02551

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.494	0.100	0.000
Cl2	-2.469	1.620	0.000
C3	0.000	0.378	0.000
C4	0.816	-0.918	0.000
C5	2.326	-0.673	0.000
C6	3.139	-1.967	0.000
H7	4.214	-1.765	0.000
H8	-1.795	-0.460	0.887
H9	-1.795	-0.460	-0.887
H10	0.255	0.979	-0.881
H11	0.255	0.979	0.881
H12	0.549	-1.520	0.879
H13	0.549	-1.520	-0.879
H14	2.593	-0.071	0.878
H15	2.593	-0.071	-0.878
H16	2.913	-2.573	0.884
H17	2.913	-2.573	-0.884

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8052	1.5199	2.5244	3.8980	5.0738	6.0057	1.0917	1.0917	2.1470	2.1470	2.7519	2.7519	4.1841	4.1841	5.2295	5.2295
Cl2	1.8052		2.7631	4.1506	5.3149	6.6569	7.4914	2.3590	2.3590	2.9336	2.9336	4.4427	4.4427	5.4084	5.4084	6.8788	6.8788
C3	1.5199	2.7631		1.5317	2.5529	3.9188	4.7283	2.1711	2.1711	1.0961	1.0961	2.1633	2.1633	2.7744	2.7744	4.2398	4.2398
C4	2.5244	4.1506	1.5317		1.5303	2.5494	3.5027	2.7957	2.7957	2.1653	2.1653	1.0989	1.0989	2.1557	2.1557	2.8138	2.8138
C5	3.8980	5.3149	2.5529	1.5303		1.5285	2.1813	4.2216	4.2216	2.7916	2.7916	2.1567	2.1567	1.0975	1.0975	2.1761	2.1761
C6	5.0738	6.6569	3.9188	2.5494	1.5285		1.0941	5.2355	5.2355	4.2158	4.2158	2.7719	2.7719	2.1599	2.1599	1.0955	1.0955
H7	6.0057	7.4914	4.7283	3.5027	2.1813	1.0941		6.2137	6.2137	4.8970	4.8970	3.7776	3.7776	2.5041	2.5041	1.7688	1.7688
H8	1.0917	2.3590	2.1711	2.7957	4.2216	5.2355	6.2137		1.7750	3.0663	2.5053	2.5729	3.1212	4.4056	4.7463	5.1605	5.4562
H9	1.0917	2.3590	2.1711	2.7957	4.2216	5.2355	6.2137	1.7750		2.5053	3.0663	3.1212	2.5729	4.7463	4.4056	5.4562	5.1605
H10	2.1470	2.9336	1.0961	2.1653	2.7916	4.2158	4.8970	3.0663	2.5053		1.7610	3.0709	2.5166	3.1081	2.5627	4.7741	4.4359
H11	2.1470	2.9336	1.0961	2.1653	2.7916	4.2158	4.8970	2.5053	3.0663	1.7610		2.5166	3.0709	2.5627	3.1081	4.4359	4.7741
H12	2.7519	4.4427	2.1633	1.0989	2.1567	2.7719	3.7776	2.5729	3.1212	3.0709	2.5166		1.7589	2.5058	3.0608	2.5876	3.1316
H13	2.7519	4.4427	2.1633	1.0989	2.1567	2.7719	3.7776	3.1212	2.5729	2.5166	3.0709	1.7589		3.0608	2.5058	3.1316	2.5876
H14	4.1841	5.4084	2.7744	2.1557	1.0975	2.1599	2.5041	4.4056	4.7463	3.1081	2.5627	2.5058	3.0608		1.7563	2.5220	3.0769
H15	4.1841	5.4084	2.7744	2.1557	1.0975	2.1599	2.5041	4.7463	4.4056	2.5627	3.1081	3.0608	2.5058	1.7563		3.0769	2.5220
H16	5.2295	6.8788	4.2398	2.8138	2.1761	1.0955	1.7688	5.1605	5.4562	4.7741	4.4359	2.5876	3.1316	2.5220	3.0769		1.7690
H17	5.2295	6.8788	4.2398	2.8138	2.1761	1.0955	1.7688	5.4562	5.1605	4.4359	4.7741	3.1316	2.5876	3.0769	2.5220	1.7690

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	111.629	C1	C3	H10	109.237
C1	C3	H11	109.237	Cl2	C1	C3	112.116
Cl2	C1	H8	106.427	Cl2	C1	H9	106.427
C3	C1	H8	111.415	C3	C1	H9	111.415
C3	C4	C5	112.965	C3	C4	H12	109.542
C3	C4	H13	109.542	C4	C3	H10	109.861
C4	C3	H11	109.861	C4	C5	C6	112.910
C4	C5	H14	109.130	C4	C5	H15	109.130
C5	C4	H12	109.124	C5	C4	H13	109.124
C5	C6	H7	111.483	C5	C6	H16	110.980
C5	C6	H17	110.980	C6	C5	H14	109.581
C6	C5	H15	109.581	H7	C6	H16	107.774
H7	C6	H17	107.774	H8	C1	H9	108.773
H10	C3	H11	106.896	H12	C4	H13	106.326
H14	C5	H15	106.291	H16	C6	H17	107.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.497
2	Cl	0.005
3	C	-0.145
4	C	-0.409
5	C	-0.152
6	C	-0.610
7	H	0.160
8	H	0.199
9	H	0.199
10	H	0.170
11	H	0.170
12	H	0.149
13	H	0.149
14	H	0.152
15	H	0.152
16	H	0.155
17	H	0.155

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

	x	y	z	Total
	1.674	-1.865	0.000	2.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.101	4.405	0.000
y	4.405	-49.664	0.000
z	0.000	0.000	-45.868

Traceless
	x	y	z
x	-3.335	4.405	0.000
y	4.405	-1.179	0.000
z	0.000	0.000	4.514

Polar
3z²-r²	9.028
x²-y²	-1.437
xy	4.405
xz	0.000
yz	0.000

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

	x	y	z
x	12.019	-1.883	0.000
y	-1.883	10.890	0.000
z	0.000	0.000	8.832

<r²> (average value of r²) Å²

<r²>	405.107
(<r²>)^1/2	20.127

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

using model chemistry: wB97X-D/6-31+G**

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/6-31+G**

States and conformations

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