CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-652.476793
Energy at 298.15K	-652.488909
HF Energy	-651.970534
Nuclear repulsion energy	277.906157

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3016	11.89
2	A'	3155	3012	27.62
3	A'	3102	2961	13.15
4	A'	3082	2942	33.44
5	A'	3080	2940	10.21
6	A'	3067	2927	6.66
7	A'	1607	1534	6.53
8	A'	1598	1525	3.73
9	A'	1587	1515	0.87
10	A'	1584	1511	0.56
11	A'	1571	1499	2.17
12	A'	1494	1426	3.22
13	A'	1433	1368	1.19
14	A'	1421	1357	10.69
15	A'	1369	1307	17.83
16	A'	1301	1242	13.53
17	A'	1159	1107	6.94
18	A'	1052	1004	0.91
19	A'	1048	1001	10.49
20	A'	997	952	0.11
21	A'	912	871	1.75
22	A'	691	659	39.36
23	A'	455	434	4.67
24	A'	346	331	1.29
25	A'	254	242	2.66
26	A'	116	111	1.60
27	A"	3233	3086	7.74
28	A"	3158	3015	62.07
29	A"	3152	3009	0.94
30	A"	3126	2983	8.86
31	A"	3104	2962	1.62
32	A"	1603	1530	7.35
33	A"	1400	1336	0.93
34	A"	1393	1330	0.36
35	A"	1355	1294	0.25
36	A"	1287	1228	0.02
37	A"	1139	1088	0.65
38	A"	1019	973	0.03
39	A"	882	841	1.40
40	A"	793	757	0.13
41	A"	758	724	6.22
42	A"	257	245	0.00
43	A"	156	149	0.62
44	A"	111	106	0.40
45	A"	68	65	1.53

Unscaled Zero Point Vibrational Energy (zpe) 34316.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 32755.4 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 MP2/3-21G

A	B	C
0.48045	0.02536	0.02465

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.496	0.044	0.000
Cl2	-2.513	1.669	0.000
C3	0.000	0.359	0.000
C4	0.834	-0.951	0.000
C5	2.358	-0.669	0.000
C6	3.187	-1.978	0.000
H7	4.261	-1.760	0.000
H8	-1.812	-0.485	0.898
H9	-1.812	-0.485	-0.898
H10	0.248	0.954	-0.886
H11	0.248	0.954	0.886
H12	0.578	-1.547	0.886
H13	0.578	-1.547	-0.886
H14	2.610	-0.070	0.885
H15	2.610	-0.070	-0.885
H16	2.955	-2.575	0.889
H17	2.955	-2.575	-0.889

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.9170	1.5284	2.5327	3.9185	5.1005	6.0325	1.0890	1.0890	2.1570	2.1570	2.7602	2.7602	4.2013	4.2013	5.2396	5.2396
Cl2	1.9170		2.8334	4.2497	5.4022	6.7666	7.5921	2.4360	2.4360	2.9861	2.9861	4.5480	4.5480	5.4818	5.4818	6.9780	6.9780
C3	1.5284	2.8334		1.5529	2.5720	3.9523	4.7590	2.1916	2.1916	1.0957	1.0957	2.1809	2.1809	2.7892	2.7892	4.2581	4.2581
C4	2.5327	4.2497	1.5529		1.5498	2.5679	3.5215	2.8328	2.8328	2.1810	2.1810	1.0986	1.0986	2.1709	2.1709	2.8155	2.8155
C5	3.9185	5.4022	2.5720	1.5498		1.5498	2.1941	4.2694	4.2694	2.8054	2.8054	2.1735	2.1735	1.0975	1.0975	2.1865	2.1865
C6	5.1005	6.7666	3.9523	2.5679	1.5498		1.0953	5.2944	5.2944	4.2452	4.2452	2.7888	2.7888	2.1803	2.1803	1.0957	1.0957
H7	6.0325	7.5921	4.7590	3.5215	2.1941	1.0953		6.2702	6.2702	4.9253	4.9253	3.7937	3.7937	2.5227	2.5227	1.7775	1.7775
H8	1.0890	2.4360	2.1916	2.8328	4.2694	5.2944	6.2702		1.7958	3.0817	2.5126	2.6162	3.1666	4.4416	4.7860	5.2052	5.5032
H9	1.0890	2.4360	2.1916	2.8328	4.2694	5.2944	6.2702	1.7958		2.5126	3.0817	3.1666	2.6162	4.7860	4.4416	5.5032	5.2052
H10	2.1570	2.9861	1.0957	2.1810	2.8054	4.2452	4.9253	3.0817	2.5126		1.7730	3.0837	2.5232	3.1253	2.5748	4.7888	4.4477
H11	2.1570	2.9861	1.0957	2.1810	2.8054	4.2452	4.9253	2.5126	3.0817	1.7730		2.5232	3.0837	2.5748	3.1253	4.4477	4.7888
H12	2.7602	4.5480	2.1809	1.0986	2.1735	2.7888	3.7937	2.6162	3.1666	3.0837	2.5232		1.7726	2.5119	3.0735	2.5891	3.1391
H13	2.7602	4.5480	2.1809	1.0986	2.1735	2.7888	3.7937	3.1666	2.6162	2.5232	3.0837	1.7726		3.0735	2.5119	3.1391	2.5891
H14	4.2013	5.4818	2.7892	2.1709	1.0975	2.1803	2.5227	4.4416	4.7860	3.1253	2.5748	2.5119	3.0735		1.7697	2.5283	3.0882
H15	4.2013	5.4818	2.7892	2.1709	1.0975	2.1803	2.5227	4.7860	4.4416	2.5748	3.1253	3.0735	2.5119	1.7697		3.0882	2.5283
H16	5.2396	6.9780	4.2581	2.8155	2.1865	1.0957	1.7775	5.2052	5.5032	4.7888	4.4477	2.5891	3.1391	2.5283	3.0882		1.7772
H17	5.2396	6.9780	4.2581	2.8155	2.1865	1.0957	1.7775	5.5032	5.2052	4.4477	4.7888	3.1391	2.5891	3.0882	2.5283	1.7772

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	110.558	C1	C3	H10	109.461
C1	C3	H11	109.461	Cl2	C1	C3	110.135
Cl2	C1	H8	104.897	Cl2	C1	H9	104.897
C3	C1	H8	112.630	C3	C1	H9	112.630
C3	C4	C5	111.984	C3	C4	H12	109.480
C3	C4	H13	109.480	C4	C3	H10	109.656
C4	C3	H11	109.656	C4	C5	C6	111.878
C4	C5	H14	108.984	C4	C5	H15	108.984
C5	C4	H12	109.118	C5	C4	H13	109.118
C5	C6	H7	110.920	C5	C6	H16	110.298
C5	C6	H17	110.298	C6	C5	H14	109.712
C6	C5	H15	109.712	H7	C6	H16	108.435
H7	C6	H17	108.435	H8	C1	H9	111.077
H10	C3	H11	108.005	H12	C4	H13	107.559
H14	C5	H15	107.463	H16	C6	H17	108.381

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.475	-0.211
2	Cl	-0.080	-0.222
3	C	-0.374	0.054
4	C	-0.358	-0.068
5	C	-0.371	0.131
6	C	-0.530	-0.300
7	H	0.185	0.081
8	H	0.238	0.148
9	H	0.238	0.148
10	H	0.210	0.033
11	H	0.210	0.033
12	H	0.185	0.024
13	H	0.185	0.024
14	H	0.187	-0.013
15	H	0.187	-0.013
16	H	0.181	0.075
17	H	0.181	0.075

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

	x	y	z	Total
	1.903	-2.198	0.000	2.908
CHELPG
AIM
ESP	1.892	-2.255	0.000	2.944

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.894	5.245	0.000
y	5.245	-51.154	0.000
z	0.000	0.000	-47.046

Traceless
	x	y	z
x	-3.794	5.245	0.000
y	5.245	-1.185	0.000
z	0.000	0.000	4.979

Polar
3z²-r²	9.957
x²-y²	-1.740
xy	5.245
xz	0.000
yz	0.000

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

	x	y	z
x	10.107	-2.304	0.000
y	-2.304	9.349	0.000
z	0.000	0.000	7.070

<r²> (average value of r²) Å²

<r²>	418.521
(<r²>)^1/2	20.458

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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