CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-197.620686
Energy at 298.15K	-197.633388
HF Energy	-197.620686
Nuclear repulsion energy	182.810245

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3026	3002	59.78
2	A₁	2962	2938	34.44
3	A₁	2947	2923	84.90
4	A₁	2929	2905	5.89
5	A₁	1509	1497	2.36
6	A₁	1491	1479	0.50
7	A₁	1478	1466	0.00
8	A₁	1403	1391	1.11
9	A₁	1350	1339	0.29
10	A₁	1137	1128	1.00
11	A₁	1013	1005	0.39
12	A₁	853	846	0.95
13	A₁	386	382	0.00
14	A₁	173	171	0.03
15	A₂	3021	2997	0.00
16	A₂	2965	2941	0.00
17	A₂	1493	1481	0.00
18	A₂	1314	1303	0.00
19	A₂	1250	1240	0.00
20	A₂	981	973	0.00
21	A₂	757	751	0.00
22	A₂	245	243	0.00
23	A₂	115	114	0.00
24	B₁	3023	2998	139.23
25	B₁	2983	2959	58.94
26	B₁	2948	2925	0.20
27	B₁	1492	1480	9.82
28	B₁	1308	1297	0.52
29	B₁	1191	1181	0.09
30	B₁	856	849	1.35
31	B₁	726	720	3.90
32	B₁	239	237	0.00
33	B₁	114	114	0.00
34	B₂	3026	3001	36.46
35	B₂	2961	2937	48.99
36	B₂	2939	2915	0.01
37	B₂	1501	1489	0.83
38	B₂	1481	1469	0.71
39	B₂	1401	1390	0.02
40	B₂	1376	1365	2.24
41	B₂	1275	1265	9.87
42	B₂	1045	1036	1.46
43	B₂	1015	1006	1.08
44	B₂	902	895	1.76
45	B₂	385	382	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34489.8 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 34210.4 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 BLYP/6-31G*

A	B	C
0.56041	0.06313	0.05993

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.317
C2	0.000	1.297	-0.526
C3	0.000	-1.297	-0.526
C4	0.000	2.586	0.326
C5	0.000	-2.586	0.326
H6	0.884	0.000	0.984
H7	-0.884	0.000	0.984
H8	0.883	1.297	-1.192
H9	-0.883	1.297	-1.192
H10	-0.883	-1.297	-1.192
H11	0.883	-1.297	-1.192
H12	0.000	3.490	-0.306
H13	0.000	-3.490	-0.306
H14	-0.890	2.634	0.977
H15	0.890	2.634	0.977
H16	0.890	-2.634	0.977
H17	-0.890	-2.634	0.977

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5471	1.5471	2.5861	2.5861	1.1071	1.1071	2.1774	2.1774	2.1774	2.1774	3.5452	3.5452	2.8577	2.8577	2.8577	2.8577
C2	1.5471		2.5938	1.5454	3.9753	2.1782	2.1782	1.1061	1.1061	2.8201	2.8201	2.2039	4.7918	2.2002	2.2002	4.3018	4.3018
C3	1.5471	2.5938		3.9753	1.5454	2.1782	2.1782	2.8201	2.8201	1.1061	1.1061	4.7918	2.2039	4.3018	4.3018	2.2002	2.2002
C4	2.5861	1.5454	3.9753		5.1721	2.8110	2.8110	2.1784	2.1784	4.2619	4.2619	1.1031	6.1087	1.1038	1.1038	5.3355	5.3355
C5	2.5861	3.9753	1.5454	5.1721		2.8110	2.8110	4.2619	4.2619	2.1784	2.1784	6.1087	1.1031	5.3355	5.3355	1.1038	1.1038
H6	1.1071	2.1782	2.1782	2.8110	2.8110		1.7675	2.5336	3.0889	3.0889	2.5336	3.8244	3.8244	3.1757	2.6342	2.6342	3.1757
H7	1.1071	2.1782	2.1782	2.8110	2.8110	1.7675		3.0889	2.5336	2.5336	3.0889	3.8244	3.8244	2.6342	3.1757	3.1757	2.6342
H8	2.1774	1.1061	2.8201	2.1784	4.2619	2.5336	3.0889		1.7666	3.1388	2.5944	2.5243	4.9478	3.1044	2.5482	4.4902	4.8276
H9	2.1774	1.1061	2.8201	2.1784	4.2619	3.0889	2.5336	1.7666		2.5944	3.1388	2.5243	4.9478	2.5482	3.1044	4.8276	4.4902
H10	2.1774	2.8201	1.1061	4.2619	2.1784	3.0889	2.5336	3.1388	2.5944		1.7666	4.9478	2.5243	4.4902	4.8276	3.1044	2.5482
H11	2.1774	2.8201	1.1061	4.2619	2.1784	2.5336	3.0889	2.5944	3.1388	1.7666		4.9478	2.5243	4.8276	4.4902	2.5482	3.1044
H12	3.5452	2.2039	4.7918	1.1031	6.1087	3.8244	3.8244	2.5243	2.5243	4.9478	4.9478		6.9797	1.7809	1.7809	6.3201	6.3201
H13	3.5452	4.7918	2.2039	6.1087	1.1031	3.8244	3.8244	4.9478	4.9478	2.5243	2.5243	6.9797		6.3201	6.3201	1.7809	1.7809
H14	2.8577	2.2002	4.3018	1.1038	5.3355	3.1757	2.6342	3.1044	2.5482	4.4902	4.8276	1.7809	6.3201		1.7798	5.5610	5.2685
H15	2.8577	2.2002	4.3018	1.1038	5.3355	2.6342	3.1757	2.5482	3.1044	4.8276	4.4902	1.7809	6.3201	1.7798		5.2685	5.5610
H16	2.8577	4.3018	2.2002	5.3355	1.1038	2.6342	3.1757	4.4902	4.8276	3.1044	2.5482	6.3201	1.7809	5.5610	5.2685		1.7798
H17	2.8577	4.3018	2.2002	5.3355	1.1038	3.1757	2.6342	4.8276	4.4902	2.5482	3.1044	6.3201	1.7809	5.2685	5.5610	1.7798

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.490	C1	C2	H8	109.176
C1	C2	H9	109.176	C1	C3	C5	113.490
C1	C3	H10	109.176	C1	C3	H11	109.176
C2	C1	C3	113.913	C2	C1	H6	109.175
C2	C1	H7	109.175	C2	C4	H12	111.552
C2	C4	H14	111.209	C2	C4	H15	111.209
C3	C1	H6	109.175	C3	C1	H7	109.175
C3	C5	H13	111.552	C3	C5	H16	111.209
C3	C5	H17	111.209	C4	C2	H8	109.371
C4	C2	H9	109.371	C5	C3	H10	109.371
C5	C3	H11	109.371	H6	C1	H7	105.920
H8	C2	H9	105.984	H10	C3	H11	105.984
H12	C4	H14	107.607	H12	C4	H15	107.607
H13	C5	H16	107.607	H13	C5	H17	107.607
H14	C4	H15	107.456	H16	C5	H17	107.456

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.203
2	C	-0.210
3	C	-0.210
4	C	-0.403
5	C	-0.403
6	H	0.109
7	H	0.109
8	H	0.113
9	H	0.113
10	H	0.113
11	H	0.113
12	H	0.126
13	H	0.126
14	H	0.127
15	H	0.127
16	H	0.127
17	H	0.127

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

	x	y	z	Total
	0.000	0.000	-0.053	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.427	0.000	0.000
y	0.000	-35.631	0.000
z	0.000	0.000	-35.158

Traceless
	x	y	z
x	0.968	0.000	0.000
y	0.000	-0.839	0.000
z	0.000	0.000	-0.129

Polar
3z²-r²	-0.258
x²-y²	1.205
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	7.515	0.000	0.000
y	0.000	9.850	0.000
z	0.000	0.000	7.738

<r²> (average value of r²) Å²

<r²>	205.265
(<r²>)^1/2	14.327

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: BLYP/6-31G*

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)