CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-656.272113
Energy at 298.15K	-656.284262
HF Energy	-655.294976
Nuclear repulsion energy	283.771035

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3000	31.17
2	A'	3124	2959	27.32
3	A'	3090	2926	22.40
4	A'	3077	2914	45.56
5	A'	3076	2913	11.31
6	A'	3060	2899	10.16
7	A'	1550	1468	13.64
8	A'	1540	1458	0.48
9	A'	1529	1448	1.91
10	A'	1526	1445	0.20
11	A'	1520	1439	1.07
12	A'	1450	1374	7.57
13	A'	1433	1357	1.27
14	A'	1408	1334	23.07
15	A'	1355	1283	10.74
16	A'	1278	1211	1.28
17	A'	1159	1097	2.96
18	A'	1107	1049	0.12
19	A'	1095	1037	7.84
20	A'	1052	996	1.43
21	A'	931	882	1.34
22	A'	794	752	37.24
23	A'	462	438	2.36
24	A'	352	333	0.70
25	A'	267	253	1.41
26	A'	118	112	1.23
27	A"	3194	3025	17.42
28	A"	3165	2997	50.62
29	A"	3147	2980	20.37
30	A"	3127	2962	12.91
31	A"	3104	2940	2.59
32	A"	1542	1460	10.46
33	A"	1368	1295	1.61
34	A"	1361	1289	0.31
35	A"	1325	1255	0.54
36	A"	1256	1190	0.31
37	A"	1154	1093	1.87
38	A"	997	944	0.00
39	A"	865	819	1.31
40	A"	774	733	0.17
41	A"	738	699	5.10
42	A"	253	239	0.00
43	A"	157	149	0.50
44	A"	100	94	0.12
45	A"	70	66	1.25

Unscaled Zero Point Vibrational Energy (zpe) 34107.3 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 32303.0 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=FULL/6-311G*

A	B	C
0.50191	0.02648	0.02576

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.495	0.126	0.000
Cl2	-2.412	1.662	0.000
C3	0.000	0.374	0.000
C4	0.788	-0.934	0.000
C5	2.298	-0.711	0.000
C6	3.085	-2.018	0.000
H7	4.162	-1.837	0.000
H8	-1.803	-0.427	0.888
H9	-1.803	-0.427	-0.888
H10	0.266	0.969	-0.880
H11	0.266	0.969	0.880
H12	0.512	-1.530	0.879
H13	0.512	-1.530	-0.879
H14	2.572	-0.114	0.878
H15	2.572	-0.114	-0.878
H16	2.847	-2.617	0.883
H17	2.847	-2.617	-0.883

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7892	1.5154	2.5168	3.8842	5.0565	5.9878	1.0905	1.0905	2.1415	2.1415	2.7464	2.7464	4.1673	4.1673	5.2111	5.2111
Cl2	1.7892		2.7345	4.1206	5.2742	6.6149	7.4473	2.3505	2.3505	2.9028	2.9028	4.4173	4.4173	5.3633	5.3633	6.8374	6.8374
C3	1.5154	2.7345		1.5269	2.5413	3.9034	4.7128	2.1635	2.1635	1.0948	1.0948	2.1587	2.1587	2.7609	2.7609	4.2229	4.2229
C4	2.5168	4.1206	1.5269		1.5266	2.5397	3.4928	2.7852	2.7852	2.1604	2.1604	1.0973	1.0973	2.1504	2.1504	2.8023	2.8023
C5	3.8842	5.2742	2.5413	1.5266		1.5256	2.1777	4.2056	4.2056	2.7794	2.7794	2.1525	2.1525	1.0959	1.0959	2.1715	2.1715
C6	5.0565	6.6149	3.9034	2.5397	1.5256		1.0926	5.2159	5.2159	4.2001	4.2001	2.7619	2.7619	2.1582	2.1582	1.0933	1.0933
H7	5.9878	7.4473	4.7128	3.4928	2.1777	1.0926		6.1932	6.1932	4.8812	4.8812	3.7668	3.7668	2.5034	2.5034	1.7658	1.7658
H8	1.0905	2.3505	2.1635	2.7852	4.2056	5.2159	6.1932		1.7760	3.0585	2.4960	2.5642	3.1141	4.3859	4.7279	5.1397	5.4363
H9	1.0905	2.3505	2.1635	2.7852	4.2056	5.2159	6.1932	1.7760		2.4960	3.0585	3.1141	2.5642	4.7279	4.3859	5.4363	5.1397
H10	2.1415	2.9028	1.0948	2.1604	2.7794	4.2001	4.8812	3.0585	2.4960		1.7593	3.0657	2.5110	3.0948	2.5476	4.7571	4.4185
H11	2.1415	2.9028	1.0948	2.1604	2.7794	4.2001	4.8812	2.4960	3.0585	1.7593		2.5110	3.0657	2.5476	3.0948	4.4185	4.7571
H12	2.7464	4.4173	2.1587	1.0973	2.1525	2.7619	3.7668	2.5642	3.1141	3.0657	2.5110		1.7583	2.4992	3.0549	2.5756	3.1208
H13	2.7464	4.4173	2.1587	1.0973	2.1525	2.7619	3.7668	3.1141	2.5642	2.5110	3.0657	1.7583		3.0549	2.4992	3.1208	2.5756
H14	4.1673	5.3633	2.7609	2.1504	1.0959	2.1582	2.5034	4.3859	4.7279	3.0948	2.5476	2.4992	3.0549		1.7552	2.5181	3.0726
H15	4.1673	5.3633	2.7609	2.1504	1.0959	2.1582	2.5034	4.7279	4.3859	2.5476	3.0948	3.0549	2.4992	1.7552		3.0726	2.5181
H16	5.2111	6.8374	4.2229	2.8023	2.1715	1.0933	1.7658	5.1397	5.4363	4.7571	4.4185	2.5756	3.1208	2.5181	3.0726		1.7663
H17	5.2111	6.8374	4.2229	2.8023	2.1715	1.0933	1.7658	5.4363	5.1397	4.4185	4.7571	3.1208	2.5756	3.0726	2.5181	1.7663

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	111.639	C1	C3	H10	109.191
C1	C3	H11	109.191	Cl2	C1	C3	111.411
Cl2	C1	H8	106.901	Cl2	C1	H9	106.901
C3	C1	H8	111.199	C3	C1	H9	111.199
C3	C4	C5	112.664	C3	C4	H12	109.605
C3	C4	H13	109.605	C4	C3	H10	109.888
C4	C3	H11	109.888	C4	C5	C6	112.627
C4	C5	H14	109.063	C4	C5	H15	109.063
C5	C4	H12	109.145	C5	C4	H13	109.145
C5	C6	H7	111.487	C5	C6	H16	110.950
C5	C6	H17	110.950	C6	C5	H14	109.741
C6	C5	H15	109.741	H7	C6	H16	107.768
H7	C6	H17	107.768	H8	C1	H9	109.034
H10	C3	H11	106.923	H12	C4	H13	106.486
H14	C5	H15	106.410	H16	C6	H17	107.755

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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