CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-656.130042
Energy at 298.15K	-656.142163
HF Energy	-655.270312
Nuclear repulsion energy	282.310490

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3028	27.21
2	A'	3117	2969	25.53
3	A'	3089	2942	19.15
4	A'	3078	2932	20.78
5	A'	3075	2929	35.26
6	A'	3059	2914	13.78
7	A'	1506	1435	5.98
8	A'	1498	1427	0.56
9	A'	1489	1418	1.07
10	A'	1484	1414	0.11
11	A'	1481	1411	0.19
12	A'	1415	1348	1.35
13	A'	1409	1342	1.52
14	A'	1372	1307	17.52
15	A'	1314	1252	9.37
16	A'	1242	1183	8.65
17	A'	1145	1091	0.37
18	A'	1104	1052	0.20
19	A'	1089	1038	5.03
20	A'	1049	999	1.26
21	A'	922	878	1.08
22	A'	785	748	35.46
23	A'	454	433	2.40
24	A'	346	329	0.64
25	A'	264	252	1.48
26	A'	114	109	1.00
27	A"	3190	3039	18.60
28	A"	3174	3023	38.72
29	A"	3149	3000	21.25
30	A"	3131	2982	15.65
31	A"	3107	2960	3.26
32	A"	1497	1426	6.93
33	A"	1334	1270	0.88
34	A"	1324	1261	0.20
35	A"	1291	1230	0.24
36	A"	1226	1168	0.09
37	A"	1113	1060	0.77
38	A"	971	925	0.03
39	A"	845	804	0.76
40	A"	766	729	0.10
41	A"	745	709	3.28
42	A"	261	248	0.00
43	A"	159	151	0.43
44	A"	105	100	0.19
45	A"	70	67	1.06

Unscaled Zero Point Vibrational Energy (zpe) 33768.2 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 32164.2 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/cc-pVDZ

A	B	C
0.49644	0.02625	0.02553

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.500	0.116	0.000
Cl2	-2.438	1.649	0.000
C3	0.000	0.376	0.000
C4	0.801	-0.930	0.000
C5	2.315	-0.696	0.000
C6	3.112	-2.002	0.000
H7	4.198	-1.813	0.000
H8	-1.808	-0.448	0.894
H9	-1.808	-0.448	-0.894
H10	0.262	0.980	-0.887
H11	0.262	0.980	0.887
H12	0.525	-1.534	0.887
H13	0.525	-1.534	-0.887
H14	2.587	-0.092	0.885
H15	2.587	-0.092	-0.885
H16	2.875	-2.609	0.891
H17	2.875	-2.609	-0.891

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7977	1.5222	2.5272	3.8999	5.0750	6.0153	1.1015	1.1015	2.1534	2.1534	2.7583	2.7583	4.1867	4.1867	5.2298	5.2298
Cl2	1.7977		2.7504	4.1403	5.2999	6.6435	7.4847	2.3655	2.3655	2.9196	2.9196	4.4383	4.4383	5.3912	5.3912	6.8663	6.8663
C3	1.5222	2.7504		1.5319	2.5509	3.9167	4.7343	2.1794	2.1794	1.1048	1.1048	2.1700	2.1700	2.7739	2.7739	4.2384	4.2384
C4	2.5272	4.1403	1.5319		1.5316	2.5478	3.5099	2.8001	2.8001	2.1738	2.1738	1.1074	1.1074	2.1624	2.1624	2.8128	2.8128
C5	3.8999	5.2999	2.5509	1.5316		1.5301	2.1894	4.2261	4.2261	2.7948	2.7948	2.1652	2.1652	1.1060	1.1060	2.1826	2.1826
C6	5.0750	6.6435	3.9167	2.5478	1.5301		1.1024	5.2370	5.2370	4.2195	4.2195	2.7743	2.7743	2.1700	2.1700	1.1036	1.1036
H7	6.0153	7.4847	4.7343	3.5099	2.1894	1.1024		6.2240	6.2240	4.9071	4.9071	3.7884	3.7884	2.5180	2.5180	1.7829	1.7829
H8	1.1015	2.3655	2.1794	2.8001	4.2261	5.2370	6.2240		1.7888	3.0822	2.5151	2.5739	3.1300	4.4098	4.7553	5.1572	5.4575
H9	1.1015	2.3655	2.1794	2.8001	4.2261	5.2370	6.2240	1.7888		2.5151	3.0822	3.1300	2.5739	4.7553	4.4098	5.4575	5.1572
H10	2.1534	2.9196	1.1048	2.1738	2.7948	4.2195	4.9071	3.0822	2.5151		1.7746	3.0877	2.5273	3.1139	2.5602	4.7818	4.4388
H11	2.1534	2.9196	1.1048	2.1738	2.7948	4.2195	4.9071	2.5151	3.0822	1.7746		2.5273	3.0877	2.5602	3.1139	4.4388	4.7818
H12	2.7583	4.4383	2.1700	1.1074	2.1652	2.7743	3.7884	2.5739	3.1300	3.0877	2.5273		1.7732	2.5157	3.0770	2.5834	3.1359
H13	2.7583	4.4383	2.1700	1.1074	2.1652	2.7743	3.7884	3.1300	2.5739	2.5273	3.0877	1.7732		3.0770	2.5157	3.1359	2.5834
H14	4.1867	5.3912	2.7739	2.1624	1.1060	2.1700	2.5180	4.4098	4.7553	3.1139	2.5602	2.5157	3.0770		1.7703	2.5331	3.0938
H15	4.1867	5.3912	2.7739	2.1624	1.1060	2.1700	2.5180	4.7553	4.4098	2.5602	3.1139	3.0770	2.5157	1.7703		3.0938	2.5331
H16	5.2298	6.8663	4.2384	2.8128	2.1826	1.1036	1.7829	5.1572	5.4575	4.7818	4.4388	2.5834	3.1359	2.5331	3.0938		1.7820
H17	5.2298	6.8663	4.2384	2.8128	2.1826	1.1036	1.7829	5.4575	5.1572	4.4388	4.7818	3.1359	2.5834	3.0938	2.5331	1.7820

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	111.679	C1	C3	H10	109.084
C1	C3	H11	109.084	Cl2	C1	C3	111.617
Cl2	C1	H8	106.893	Cl2	C1	H9	106.893
C3	C1	H8	111.320	C3	C1	H9	111.320
C3	C4	C5	112.750	C3	C4	H12	109.550
C3	C4	H13	109.550	C4	C3	H10	110.003
C4	C3	H11	110.003	C4	C5	C6	112.644
C4	C5	H14	109.072	C4	C5	H15	109.072
C5	C4	H12	109.207	C5	C4	H13	109.207
C5	C6	H7	111.514	C5	C6	H16	110.897
C5	C6	H17	110.897	C6	C5	H14	109.763
C6	C5	H15	109.763	H7	C6	H16	107.847
H7	C6	H17	107.847	H8	C1	H9	108.577
H10	C3	H11	106.860	H12	C4	H13	106.375
H14	C5	H15	106.323	H16	C6	H17	107.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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