CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-35.445551
Energy at 298.15K	-35.458349
Nuclear repulsion energy	106.756228

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2984	90.92
2	A₁	2978	2902	0.00
3	A₁	2974	2898	166.59
4	A₁	2957	2882	6.32
5	A₁	1538	1499	11.47
6	A₁	1520	1481	0.69
7	A₁	1512	1473	0.00
8	A₁	1429	1393	4.59
9	A₁	1372	1337	0.19
10	A₁	1161	1132	1.55
11	A₁	1046	1019	0.65
12	A₁	869	847	1.33
13	A₁	390	380	0.00
14	A₁	174	170	0.02
15	A₂	3059	2981	0.00
16	A₂	3005	2928	0.00
17	A₂	1521	1482	0.00
18	A₂	1327	1293	0.00
19	A₂	1269	1236	0.00
20	A₂	999	973	0.00
21	A₂	774	754	0.00
22	A₂	233	227	0.00
23	A₂	104	102	0.00
24	B₁	3063	2985	229.44
25	B₁	3027	2950	44.49
26	B₁	2987	2911	0.07
27	B₁	1520	1481	16.46
28	B₁	1323	1290	0.64
29	B₁	1215	1184	0.06
30	B₁	875	853	1.56
31	B₁	739	720	4.90
32	B₁	225	220	0.00
33	B₁	109	106	0.00
34	B₂	3062	2984	51.02
35	B₂	2975	2899	61.53
36	B₂	2965	2890	7.34
37	B₂	1528	1490	2.19
38	B₂	1514	1475	1.51
39	B₂	1429	1393	3.83
40	B₂	1394	1358	2.59
41	B₂	1302	1269	1.51
42	B₂	1083	1056	2.03
43	B₂	1039	1013	2.32
44	B₂	922	899	3.38
45	B₂	390	380	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34979.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34087.4 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/CEP-121G

A	B	C
0.55866	0.06277	0.05957

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.299	-0.536
C3	0.000	-1.299	-0.536
C4	0.000	2.589	0.324
C5	0.000	-2.589	0.324
H6	0.882	0.000	0.977
H7	-0.882	0.000	0.977
H8	0.882	1.298	-1.197
H9	-0.882	1.298	-1.197
H10	-0.882	-1.298	-1.197
H11	0.882	-1.298	-1.197
H12	0.000	3.490	-0.306
H13	0.000	-3.490	-0.306
H14	-0.888	2.632	0.972
H15	0.888	2.632	0.972
H16	0.888	-2.632	0.972
H17	-0.888	-2.632	0.972

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5529	1.5529	2.5895	2.5895	1.1033	1.1033	2.1796	2.1796	2.1796	2.1796	3.5449	3.5449	2.8544	2.8544	2.8544	2.8544
C2	1.5529		2.5977	1.5509	3.9823	2.1808	2.1808	1.1022	1.1022	2.8215	2.8215	2.2033	4.7945	2.1998	2.1998	4.3028	4.3028
C3	1.5529	2.5977		3.9823	1.5509	2.1808	2.1808	2.8215	2.8215	1.1022	1.1022	4.7945	2.2033	4.3028	4.3028	2.1998	2.1998
C4	2.5895	1.5509	3.9823		5.1789	2.8126	2.8126	2.1814	2.1814	4.2670	4.2670	1.0989	6.1121	1.0997	1.0997	5.3360	5.3360
C5	2.5895	3.9823	1.5509	5.1789		2.8126	2.8126	4.2670	4.2670	2.1814	2.1814	6.1121	1.0989	5.3360	5.3360	1.0997	1.0997
H6	1.1033	2.1808	2.1808	2.8126	2.8126		1.7650	2.5327	3.0866	3.0866	2.5327	3.8217	3.8217	3.1720	2.6322	2.6322	3.1720
H7	1.1033	2.1808	2.1808	2.8126	2.8126	1.7650		3.0866	2.5327	2.5327	3.0866	3.8217	3.8217	2.6322	3.1720	3.1720	2.6322
H8	2.1796	1.1022	2.8215	2.1814	4.2670	2.5327	3.0866		1.7637	3.1391	2.5969	2.5250	4.9500	3.1007	2.5463	4.4893	4.8255
H9	2.1796	1.1022	2.8215	2.1814	4.2670	3.0866	2.5327	1.7637		2.5969	3.1391	2.5250	4.9500	2.5463	3.1007	4.8255	4.4893
H10	2.1796	2.8215	1.1022	4.2670	2.1814	3.0866	2.5327	3.1391	2.5969		1.7637	4.9500	2.5250	4.4893	4.8255	3.1007	2.5463
H11	2.1796	2.8215	1.1022	4.2670	2.1814	2.5327	3.0866	2.5969	3.1391	1.7637		4.9500	2.5250	4.8255	4.4893	2.5463	3.1007
H12	3.5449	2.2033	4.7945	1.0989	6.1121	3.8217	3.8217	2.5250	2.5250	4.9500	4.9500		6.9802	1.7764	1.7764	6.3168	6.3168
H13	3.5449	4.7945	2.2033	6.1121	1.0989	3.8217	3.8217	4.9500	4.9500	2.5250	2.5250	6.9802		6.3168	6.3168	1.7764	1.7764
H14	2.8544	2.1998	4.3028	1.0997	5.3360	3.1720	2.6322	3.1007	2.5463	4.4893	4.8255	1.7764	6.3168		1.7753	5.5556	5.2643
H15	2.8544	2.1998	4.3028	1.0997	5.3360	2.6322	3.1720	2.5463	3.1007	4.8255	4.4893	1.7764	6.3168	1.7753		5.2643	5.5556
H16	2.8544	4.3028	2.1998	5.3360	1.0997	2.6322	3.1720	4.4893	4.8255	3.1007	2.5463	6.3168	1.7764	5.5556	5.2643		1.7753
H17	2.8544	4.3028	2.1998	5.3360	1.0997	3.1720	2.6322	4.8255	4.4893	2.5463	3.1007	6.3168	1.7764	5.2643	5.5556	1.7753

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.086	C1	C2	H8	109.178
C1	C2	H9	109.178	C1	C3	C5	113.086
C1	C3	H10	109.178	C1	C3	H11	109.178
C2	C1	C3	113.525	C2	C1	H6	109.205
C2	C1	H7	109.205	C2	C4	H12	111.367
C2	C4	H14	111.037	C2	C4	H15	111.037
C3	C1	H6	109.205	C3	C1	H7	109.205
C3	C5	H13	111.367	C3	C5	H16	111.037
C3	C5	H17	111.037	C4	C2	H8	109.448
C4	C2	H9	109.448	C5	C3	H10	109.448
C5	C3	H11	109.448	H6	C1	H7	106.237
H8	C2	H9	106.275	H10	C3	H11	106.275
H12	C4	H14	107.800	H12	C4	H15	107.800
H13	C5	H16	107.800	H13	C5	H17	107.800
H14	C4	H15	107.635	H16	C5	H17	107.635

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	C	-0.190
3	C	-0.190
4	C	-0.472
5	C	-0.472
6	H	0.113
7	H	0.113
8	H	0.121
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.144
13	H	0.144
14	H	0.139
15	H	0.139
16	H	0.139
17	H	0.139

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	-0.067	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.861	0.000	0.000
y	0.000	-36.234	0.000
z	0.000	0.000	-35.902

Traceless
	x	y	z
x	1.206	0.000	0.000
y	0.000	-0.852	0.000
z	0.000	0.000	-0.355

Polar
3z²-r²	-0.709
x²-y²	1.372
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	8.236	0.000	0.000
y	0.000	10.436	0.000
z	0.000	0.000	8.505

<r²> (average value of r²) Å²

<r²>	171.196
(<r²>)^1/2	13.084

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYP/CEP-121G

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)