CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-656.083457
Energy at 298.15K	-656.095625
HF Energy	-655.235279
Nuclear repulsion energy	283.049364

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	2984	31.95
2	A'	3151	2958	21.68
3	A'	3107	2916	20.40
4	A'	3097	2907	27.21
5	A'	3090	2900	25.98
6	A'	3075	2886	10.38
7	A'	1575	1478	7.28
8	A'	1565	1469	0.03
9	A'	1555	1459	1.40
10	A'	1554	1459	1.75
11	A'	1550	1455	0.42
12	A'	1477	1387	3.43
13	A'	1470	1380	2.25
14	A'	1432	1344	19.13
15	A'	1371	1287	11.06
16	A'	1295	1215	4.44
17	A'	1171	1100	1.93
18	A'	1114	1046	0.14
19	A'	1100	1033	5.29
20	A'	1059	994	1.18
21	A'	940	883	1.31
22	A'	795	747	36.16
23	A'	465	436	2.46
24	A'	355	333	0.80
25	A'	269	252	1.61
26	A'	120	112	1.25
27	A"	3211	3014	16.17
28	A"	3173	2978	48.95
29	A"	3154	2961	23.42
30	A"	3132	2939	17.47
31	A"	3109	2918	2.66
32	A"	1560	1464	7.34
33	A"	1375	1291	1.12
34	A"	1368	1284	0.26
35	A"	1336	1254	0.22
36	A"	1274	1196	0.11
37	A"	1161	1089	0.90
38	A"	1006	944	0.01
39	A"	874	820	0.92
40	A"	784	736	0.04
41	A"	752	706	4.15
42	A"	255	240	0.00
43	A"	156	147	0.54
44	A"	104	98	0.20
45	A"	70	65	1.33

Unscaled Zero Point Vibrational Energy (zpe) 34393.2 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 32281.4 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 MP3/6-31G*

A	B	C
0.50129	0.02632	0.02560

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.497	0.112	0.000
Cl2	-2.441	1.638	0.000
C3	0.000	0.378	0.000
C4	0.802	-0.926	0.000
C5	2.313	-0.689	0.000
C6	3.114	-1.990	0.000
H7	4.191	-1.794	0.000
H8	-1.799	-0.448	0.887
H9	-1.799	-0.448	-0.887
H10	0.260	0.977	-0.880
H11	0.260	0.977	0.880
H12	0.530	-1.525	0.879
H13	0.530	-1.525	-0.879
H14	2.583	-0.089	0.878
H15	2.583	-0.089	-0.878
H16	2.882	-2.593	0.885
H17	2.882	-2.593	-0.885

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7943	1.5203	2.5219	3.8932	5.0678	5.9987	1.0915	1.0915	2.1472	2.1472	2.7498	2.7498	4.1785	4.1785	5.2222	5.2222
Cl2	1.7943		2.7469	4.1336	5.2930	6.6352	7.4674	2.3557	2.3557	2.9166	2.9166	4.4277	4.4277	5.3849	5.3849	6.8566	6.8566
C3	1.5203	2.7469		1.5304	2.5474	3.9126	4.7205	2.1694	2.1694	1.0961	1.0961	2.1627	2.1627	2.7683	2.7683	4.2324	4.2324
C4	2.5219	4.1336	1.5304		1.5297	2.5459	3.4987	2.7893	2.7893	2.1655	2.1655	1.0988	1.0988	2.1553	2.1553	2.8088	2.8088
C5	3.8932	5.2930	2.5474	1.5297		1.5283	2.1790	4.2138	4.2138	2.7869	2.7869	2.1573	2.1573	1.0975	1.0975	2.1750	2.1750
C6	5.0678	6.6352	3.9126	2.5459	1.5283		1.0943	5.2257	5.2257	4.2107	4.2107	2.7694	2.7694	2.1609	2.1609	1.0953	1.0953
H7	5.9987	7.4674	4.7205	3.4987	2.1790	1.0943		6.2033	6.2033	4.8897	4.8897	3.7749	3.7749	2.5029	2.5029	1.7703	1.7703
H8	1.0915	2.3557	2.1694	2.7893	4.2138	5.2257	6.2033		1.7732	3.0651	2.5047	2.5661	3.1151	4.3975	4.7384	5.1490	5.4452
H9	1.0915	2.3557	2.1694	2.7893	4.2138	5.2257	6.2033	1.7732		2.5047	3.0651	3.1151	2.5661	4.7384	4.3975	5.4452	5.1490
H10	2.1472	2.9166	1.0961	2.1655	2.7869	4.2107	4.8897	3.0651	2.5047		1.7602	3.0713	2.5174	3.1027	2.5564	4.7681	4.4294
H11	2.1472	2.9166	1.0961	2.1655	2.7869	4.2107	4.8897	2.5047	3.0651	1.7602		2.5174	3.0713	2.5564	3.1027	4.4294	4.7681
H12	2.7498	4.4277	2.1627	1.0988	2.1573	2.7694	3.7749	2.5661	3.1151	3.0713	2.5174		1.7589	2.5063	3.0612	2.5829	3.1280
H13	2.7498	4.4277	2.1627	1.0988	2.1573	2.7694	3.7749	3.1151	2.5661	2.5174	3.0713	1.7589		3.0612	2.5063	3.1280	2.5829
H14	4.1785	5.3849	2.7683	2.1553	1.0975	2.1609	2.5029	4.3975	4.7384	3.1027	2.5564	2.5063	3.0612		1.7565	2.5217	3.0769
H15	4.1785	5.3849	2.7683	2.1553	1.0975	2.1609	2.5029	4.7384	4.3975	2.5564	3.1027	3.0612	2.5063	1.7565		3.0769	2.5217
H16	5.2222	6.8566	4.2324	2.8088	2.1750	1.0953	1.7703	5.1490	5.4452	4.7681	4.4294	2.5829	3.1280	2.5217	3.0769		1.7697
H17	5.2222	6.8566	4.2324	2.8088	2.1750	1.0953	1.7703	5.4452	5.1490	4.4294	4.7681	3.1280	2.5829	3.0769	2.5217	1.7697

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	111.518	C1	C3	H10	109.226
C1	C3	H11	109.226	Cl2	C1	C3	111.669
Cl2	C1	H8	106.892	Cl2	C1	H9	106.892
C3	C1	H8	111.265	C3	C1	H9	111.265
C3	C4	C5	112.703	C3	C4	H12	109.591
C3	C4	H13	109.591	C4	C3	H10	109.966
C4	C3	H11	109.966	C4	C5	C6	112.719
C4	C5	H14	109.138	C4	C5	H15	109.138
C5	C4	H12	109.214	C5	C4	H13	109.214
C5	C6	H7	111.294	C5	C6	H16	110.917
C5	C6	H17	110.917	C6	C5	H14	109.669
C6	C5	H15	109.669	H7	C6	H16	107.895
H7	C6	H17	107.895	H8	C1	H9	108.642
H10	C3	H11	106.821	H12	C4	H13	106.326
H14	C5	H15	106.301	H16	C6	H17	107.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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