CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-197.490623
Energy at 298.15K	-197.503528
HF Energy	-197.274059
Nuclear repulsion energy	184.638975

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	2990	50.22
2	A₁	3075	2919	25.68
3	A₁	3066	2910	76.80
4	A₁	3048	2893	7.42
5	A₁	1564	1485	4.40
6	A₁	1548	1469	0.30
7	A₁	1537	1459	0.01
8	A₁	1461	1387	2.40
9	A₁	1404	1333	0.12
10	A₁	1190	1129	0.96
11	A₁	1071	1016	0.49
12	A₁	894	848	1.02
13	A₁	403	383	0.00
14	A₁	180	171	0.02
15	A₂	3146	2986	0.00
16	A₂	3094	2937	0.00
17	A₂	1551	1472	0.00
18	A₂	1363	1294	0.00
19	A₂	1301	1235	0.00
20	A₂	1016	965	0.00
21	A₂	782	742	0.00
22	A₂	256	243	0.00
23	A₂	113	107	0.00
24	B₁	3147	2988	117.47
25	B₁	3110	2952	53.91
26	B₁	3076	2920	0.47
27	B₁	1550	1471	11.97
28	B₁	1359	1290	0.67
29	B₁	1243	1180	0.07
30	B₁	887	842	1.25
31	B₁	747	709	3.71
32	B₁	248	236	0.00
33	B₁	118	112	0.00
34	B₂	3150	2990	30.70
35	B₂	3074	2918	42.08
36	B₂	3059	2904	0.11
37	B₂	1557	1478	1.22
38	B₂	1539	1461	0.77
39	B₂	1458	1384	0.75
40	B₂	1445	1371	1.73
41	B₂	1321	1254	4.57
42	B₂	1101	1045	0.84
43	B₂	1065	1011	1.86
44	B₂	948	900	2.23
45	B₂	401	381	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35907.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34082.9 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 B2PLYP/6-31G*

A	B	C
0.56868	0.06455	0.06126

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.280	-0.524
C3	0.000	-1.280	-0.524
C4	0.000	2.552	0.325
C5	0.000	-2.552	0.325
H6	0.878	0.000	0.975
H7	-0.878	0.000	0.975
H8	0.877	1.279	-1.183
H9	-0.877	1.279	-1.183
H10	-0.877	-1.279	-1.183
H11	0.877	-1.279	-1.183
H12	0.000	3.450	-0.300
H13	0.000	-3.450	-0.300
H14	-0.883	2.594	0.970
H15	0.883	2.594	0.970
H16	0.883	-2.594	0.970
H17	-0.883	-2.594	0.970

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5305	1.5305	2.5522	2.5522	1.0983	1.0983	2.1563	2.1563	2.1563	2.1563	3.5046	3.5046	2.8170	2.8170	2.8170	2.8170
C2	1.5305		2.5598	1.5294	3.9249	2.1580	2.1580	1.0971	1.0971	2.7842	2.7842	2.1818	4.7354	2.1767	2.1767	4.2445	4.2445
C3	1.5305	2.5598		3.9249	1.5294	2.1580	2.1580	2.7842	2.7842	1.0971	1.0971	4.7354	2.1818	4.2445	4.2445	2.1767	2.1767
C4	2.5522	1.5294	3.9249		5.1043	2.7762	2.7762	2.1595	2.1595	4.2095	4.2095	1.0939	6.0348	1.0947	1.0947	5.2607	5.2607
C5	2.5522	3.9249	1.5294	5.1043		2.7762	2.7762	4.2095	4.2095	2.1595	2.1595	6.0348	1.0939	5.2607	5.2607	1.0947	1.0947
H6	1.0983	2.1580	2.1580	2.7762	2.7762		1.7555	2.5088	3.0617	3.0617	2.5088	3.7816	3.7816	3.1350	2.5936	2.5936	3.1350
H7	1.0983	2.1580	2.1580	2.7762	2.7762	1.7555		3.0617	2.5088	2.5088	3.0617	3.7816	3.7816	2.5936	3.1350	3.1350	2.5936
H8	2.1563	1.0971	2.7842	2.1595	4.2095	2.5088	3.0617		1.7544	3.1018	2.5580	2.5026	4.8902	3.0761	2.5224	4.4307	4.7677
H9	2.1563	1.0971	2.7842	2.1595	4.2095	3.0617	2.5088	1.7544		2.5580	3.1018	2.5026	4.8902	2.5224	3.0761	4.7677	4.4307
H10	2.1563	2.7842	1.0971	4.2095	2.1595	3.0617	2.5088	3.1018	2.5580		1.7544	4.8902	2.5026	4.4307	4.7677	3.0761	2.5224
H11	2.1563	2.7842	1.0971	4.2095	2.1595	2.5088	3.0617	2.5580	3.1018	1.7544		4.8902	2.5026	4.7677	4.4307	2.5224	3.0761
H12	3.5046	2.1818	4.7354	1.0939	6.0348	3.7816	3.7816	2.5026	2.5026	4.8902	4.8902		6.9004	1.7682	1.7682	6.2386	6.2386
H13	3.5046	4.7354	2.1818	6.0348	1.0939	3.7816	3.7816	4.8902	4.8902	2.5026	2.5026	6.9004		6.2386	6.2386	1.7682	1.7682
H14	2.8170	2.1767	4.2445	1.0947	5.2607	3.1350	2.5936	3.0761	2.5224	4.4307	4.7677	1.7682	6.2386		1.7668	5.4798	5.1872
H15	2.8170	2.1767	4.2445	1.0947	5.2607	2.5936	3.1350	2.5224	3.0761	4.7677	4.4307	1.7682	6.2386	1.7668		5.1872	5.4798
H16	2.8170	4.2445	2.1767	5.2607	1.0947	2.5936	3.1350	4.4307	4.7677	3.0761	2.5224	6.2386	1.7682	5.4798	5.1872		1.7668
H17	2.8170	4.2445	2.1767	5.2607	1.0947	3.1350	2.5936	4.7677	4.4307	2.5224	3.0761	6.2386	1.7682	5.1872	5.4798	1.7668

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.038	C1	C2	H8	109.184
C1	C2	H9	109.184	C1	C3	C5	113.038
C1	C3	H10	109.184	C1	C3	H11	109.184
C2	C1	C3	113.495	C2	C1	H6	109.244
C2	C1	H7	109.244	C2	C4	H12	111.468
C2	C4	H14	111.010	C2	C4	H15	111.010
C3	C1	H6	109.244	C3	C1	H7	109.244
C3	C5	H13	111.468	C3	C5	H16	111.010
C3	C5	H17	111.010	C4	C2	H8	109.512
C4	C2	H9	109.512	C5	C3	H10	109.512
C5	C3	H11	109.512	H6	C1	H7	106.105
H8	C2	H9	106.181	H10	C3	H11	106.181
H12	C4	H14	107.785	H12	C4	H15	107.785
H13	C5	H16	107.785	H13	C5	H17	107.785
H14	C4	H15	107.613	H16	C5	H17	107.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.265
2	C	-0.272
3	C	-0.272
4	C	-0.459
5	C	-0.459
6	H	0.137
7	H	0.137
8	H	0.140
9	H	0.140
10	H	0.140
11	H	0.140
12	H	0.150
13	H	0.150
14	H	0.148
15	H	0.148
16	H	0.148
17	H	0.148

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.298	0.000	0.000
y	0.000	9.242	0.000
z	0.000	0.000	7.459

<r²> (average value of r²) Å²

<r²>	201.375
(<r²>)^1/2	14.191

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B2PLYP/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 C5H12 (Pentane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)