CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-197.843583
Energy at 298.15K	-197.856430
HF Energy	-197.843583
Nuclear repulsion energy	184.614621

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2982	54.76
2	A₁	3025	2920	43.63
3	A₁	3017	2913	69.46
4	A₁	2999	2895	4.89
5	A₁	1519	1466	9.97
6	A₁	1502	1450	0.44
7	A₁	1491	1440	0.00
8	A₁	1419	1370	3.46
9	A₁	1375	1327	0.16
10	A₁	1164	1123	1.08
11	A₁	1041	1005	0.54
12	A₁	875	844	0.90
13	A₁	398	384	0.00
14	A₁	178	172	0.00
15	A₂	3084	2977	0.00
16	A₂	3035	2930	0.00
17	A₂	1503	1451	0.00
18	A₂	1338	1292	0.00
19	A₂	1273	1229	0.00
20	A₂	1001	967	0.00
21	A₂	772	745	0.00
22	A₂	245	236	0.00
23	A₂	110	106	0.00
24	B₁	3086	2979	134.52
25	B₁	3053	2947	41.35
26	B₁	3018	2913	0.27
27	B₁	1502	1450	15.36
28	B₁	1332	1286	0.76
29	B₁	1212	1170	0.04
30	B₁	874	844	1.07
31	B₁	738	713	3.42
32	B₁	238	229	0.00
33	B₁	114	111	0.00
34	B₂	3088	2982	33.11
35	B₂	3023	2919	45.56
36	B₂	3009	2905	0.05
37	B₂	1510	1458	1.67
38	B₂	1494	1442	1.18
39	B₂	1418	1369	1.25
40	B₂	1402	1354	2.46
41	B₂	1300	1255	1.99
42	B₂	1074	1037	1.41
43	B₂	1039	1003	0.93
44	B₂	925	893	2.29
45	B₂	398	384	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35148.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 33932.4 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 B3LYP/TZVP

A	B	C
0.57115	0.06437	0.06111

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.282	-0.522
C3	0.000	-1.282	-0.522
C4	0.000	2.556	0.324
C5	0.000	-2.556	0.324
H6	0.876	0.000	0.974
H7	-0.876	0.000	0.974
H8	0.875	1.282	-1.181
H9	-0.875	1.282	-1.181
H10	-0.875	-1.282	-1.181
H11	0.875	-1.282	-1.181
H12	0.000	3.451	-0.302
H13	0.000	-3.451	-0.302
H14	-0.882	2.601	0.968
H15	0.882	2.601	0.968
H16	0.882	-2.601	0.968
H17	-0.882	-2.601	0.968

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5307	1.5307	2.5559	2.5559	1.0966	1.0966	2.1550	2.1550	2.1550	2.1550	3.5057	3.5057	2.8235	2.8235	2.8235	2.8235
C2	1.5307		2.5636	1.5294	3.9298	2.1563	2.1563	1.0954	1.0954	2.7876	2.7876	2.1805	4.7380	2.1773	2.1773	4.2518	4.2518
C3	1.5307	2.5636		3.9298	1.5294	2.1563	2.1563	2.7876	2.7876	1.0954	1.0954	4.7380	2.1805	4.2518	4.2518	2.1773	2.1773
C4	2.5559	1.5294	3.9298		5.1117	2.7789	2.7789	2.1574	2.1574	4.2138	4.2138	1.0923	6.0395	1.0933	1.0933	5.2715	5.2715
C5	2.5559	3.9298	1.5294	5.1117		2.7789	2.7789	4.2138	4.2138	2.1574	2.1574	6.0395	1.0923	5.2715	5.2715	1.0933	1.0933
H6	1.0966	2.1563	2.1563	2.7789	2.7789		1.7520	2.5071	3.0583	3.0583	2.5071	3.7823	3.7823	3.1395	2.6012	2.6012	3.1395
H7	1.0966	2.1563	2.1563	2.7789	2.7789	1.7520		3.0583	2.5071	2.5071	3.0583	3.7823	3.7823	2.6012	3.1395	3.1395	2.6012
H8	2.1550	1.0954	2.7876	2.1574	4.2138	2.5071	3.0583		1.7508	3.1040	2.5630	2.4992	4.8925	3.0739	2.5220	4.4379	4.7731
H9	2.1550	1.0954	2.7876	2.1574	4.2138	3.0583	2.5071	1.7508		2.5630	3.1040	2.4992	4.8925	2.5220	3.0739	4.7731	4.4379
H10	2.1550	2.7876	1.0954	4.2138	2.1574	3.0583	2.5071	3.1040	2.5630		1.7508	4.8925	2.4992	4.4379	4.7731	3.0739	2.5220
H11	2.1550	2.7876	1.0954	4.2138	2.1574	2.5071	3.0583	2.5630	3.1040	1.7508		4.8925	2.4992	4.7731	4.4379	2.5220	3.0739
H12	3.5057	2.1805	4.7380	1.0923	6.0395	3.7823	3.7823	2.4992	2.4992	4.8925	4.8925		6.9022	1.7646	1.7646	6.2468	6.2468
H13	3.5057	4.7380	2.1805	6.0395	1.0923	3.7823	3.7823	4.8925	4.8925	2.4992	2.4992	6.9022		6.2468	6.2468	1.7646	1.7646
H14	2.8235	2.1773	4.2518	1.0933	5.2715	3.1395	2.6012	3.0739	2.5220	4.4379	4.7731	1.7646	6.2468		1.7639	5.4934	5.2025
H15	2.8235	2.1773	4.2518	1.0933	5.2715	2.6012	3.1395	2.5220	3.0739	4.7731	4.4379	1.7646	6.2468	1.7639		5.2025	5.4934
H16	2.8235	4.2518	2.1773	5.2715	1.0933	2.6012	3.1395	4.4379	4.7731	3.0739	2.5220	6.2468	1.7646	5.4934	5.2025		1.7639
H17	2.8235	4.2518	2.1773	5.2715	1.0933	3.1395	2.6012	4.7731	4.4379	2.5220	3.0739	6.2468	1.7646	5.2025	5.4934	1.7639

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.278	C1	C2	H8	109.169
C1	C2	H9	109.169	C1	C3	C5	113.278
C1	C3	H10	109.169	C1	C3	H11	109.169
C2	C1	C3	113.734	C2	C1	H6	109.197
C2	C1	H7	109.197	C2	C4	H12	111.456
C2	C4	H14	111.144	C2	C4	H15	111.144
C3	C1	H6	109.197	C3	C1	H7	109.197
C3	C5	H13	111.456	C3	C5	H16	111.144
C3	C5	H17	111.144	C4	C2	H8	109.438
C4	C2	H9	109.438	C5	C3	H10	109.438
C5	C3	H11	109.438	H6	C1	H7	106.031
H8	C2	H9	106.097	H10	C3	H11	106.097
H12	C4	H14	107.681	H12	C4	H15	107.681
H13	C5	H16	107.681	H13	C5	H17	107.681
H14	C4	H15	107.550	H16	C5	H17	107.550

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	C	-0.176
3	C	-0.176
4	C	-0.346
5	C	-0.346
6	H	0.094
7	H	0.094
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.100
12	H	0.121
13	H	0.121
14	H	0.107
15	H	0.107
16	H	0.107
17	H	0.107

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	-0.085	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.929	0.000	0.000
y	0.000	-36.437	0.000
z	0.000	0.000	-36.017

Traceless
	x	y	z
x	1.298	0.000	0.000
y	0.000	-0.964	0.000
z	0.000	0.000	-0.334

Polar
3z²-r²	-0.667
x²-y²	1.508
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	8.354	0.000	0.000
y	0.000	10.852	0.000
z	0.000	0.000	8.714

<r²> (average value of r²) Å²

<r²>	202.160
(<r²>)^1/2	14.218

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYP/TZVP

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)