CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-196.367200
Energy at 298.15K	-196.380372
Nuclear repulsion energy	185.213124

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	2923	103.76
2	A₁	3175	2871	1.33
3	A₁	3170	2867	146.80
4	A₁	3154	2853	8.11
5	A₁	1644	1487	7.02
6	A₁	1628	1473	0.40
7	A₁	1619	1465	0.11
8	A₁	1552	1404	2.73
9	A₁	1496	1353	0.02
10	A₁	1258	1138	0.80
11	A₁	1108	1002	0.44
12	A₁	938	848	0.54
13	A₁	422	382	0.00
14	A₁	192	174	0.00
15	A₂	3228	2920	0.00
16	A₂	3182	2878	0.00
17	A₂	1633	1477	0.00
18	A₂	1453	1314	0.00
19	A₂	1380	1248	0.00
20	A₂	1072	970	0.00
21	A₂	819	741	0.00
22	A₂	269	243	0.00
23	A₂	112	101	0.00
24	B₁	3234	2925	262.59
25	B₁	3202	2896	27.94
26	B₁	3168	2865	0.14
27	B₁	1632	1476	13.51
28	B₁	1444	1306	0.89
29	B₁	1315	1190	0.00
30	B₁	933	844	0.60
31	B₁	779	704	2.39
32	B₁	259	234	0.01
33	B₁	123	111	0.00
34	B₂	3231	2922	54.42
35	B₂	3172	2868	56.28
36	B₂	3160	2858	7.34
37	B₂	1638	1481	1.18
38	B₂	1620	1465	0.70
39	B₂	1554	1405	2.34
40	B₂	1544	1397	0.09
41	B₂	1408	1274	3.29
42	B₂	1147	1037	0.90
43	B₂	1117	1010	0.32
44	B₂	985	891	1.73
45	B₂	426	385	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37413.8 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 33837.0 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 HF/6-311G*

A	B	C
0.57484	0.06471	0.06141

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

Geometric Data calculated at HF/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.278	-0.522
C3	0.000	-1.278	-0.522
C4	0.000	2.550	0.323
C5	0.000	-2.550	0.323
H6	0.870	0.000	0.971
H7	-0.870	0.000	0.971
H8	0.869	1.280	-1.176
H9	-0.869	1.280	-1.176
H10	-0.869	-1.280	-1.176
H11	0.869	-1.280	-1.176
H12	0.000	3.439	-0.299
H13	0.000	-3.439	-0.299
H14	-0.876	2.597	0.964
H15	0.876	2.597	0.964
H16	0.876	-2.597	0.964
H17	-0.876	-2.597	0.964

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5285	1.5285	2.5497	2.5497	1.0890	1.0890	2.1499	2.1499	2.1499	2.1499	3.4933	3.4933	2.8163	2.8163	2.8163	2.8163
C2	1.5285		2.5560	1.5273	3.9200	2.1496	2.1496	1.0879	1.0879	2.7800	2.7800	2.1724	4.7221	2.1716	2.1716	4.2417	4.2417
C3	1.5285	2.5560		3.9200	1.5273	2.1496	2.1496	2.7800	2.7800	1.0879	1.0879	4.7221	2.1724	4.2417	4.2417	2.1716	2.1716
C4	2.5497	1.5273	3.9200		5.0993	2.7707	2.7707	2.1487	2.1487	4.2040	4.2040	1.0853	6.0207	1.0861	1.0861	5.2599	5.2599
C5	2.5497	3.9200	1.5273	5.0993		2.7707	2.7707	4.2040	4.2040	2.1487	2.1487	6.0207	1.0853	5.2599	5.2599	1.0861	1.0861
H6	1.0890	2.1496	2.1496	2.7707	2.7707		1.7397	2.5002	3.0457	3.0457	2.5002	3.7676	3.7676	3.1294	2.5971	2.5971	3.1294
H7	1.0890	2.1496	2.1496	2.7707	2.7707	1.7397		3.0457	2.5002	2.5002	3.0457	3.7676	3.7676	2.5971	3.1294	3.1294	2.5971
H8	2.1499	1.0879	2.7800	2.1487	4.2040	2.5002	3.0457		1.7390	3.0952	2.5605	2.4871	4.8781	3.0595	2.5126	4.4287	4.7603
H9	2.1499	1.0879	2.7800	2.1487	4.2040	3.0457	2.5002	1.7390		2.5605	3.0952	2.4871	4.8781	2.5126	3.0595	4.7603	4.4287
H10	2.1499	2.7800	1.0879	4.2040	2.1487	3.0457	2.5002	3.0952	2.5605		1.7390	4.8781	2.4871	4.4287	4.7603	3.0595	2.5126
H11	2.1499	2.7800	1.0879	4.2040	2.1487	2.5002	3.0457	2.5605	3.0952	1.7390		4.8781	2.4871	4.7603	4.4287	2.5126	3.0595
H12	3.4933	2.1724	4.7221	1.0853	6.0207	3.7676	3.7676	2.4871	2.4871	4.8781	4.8781		6.8777	1.7520	1.7520	6.2284	6.2284
H13	3.4933	4.7221	2.1724	6.0207	1.0853	3.7676	3.7676	4.8781	4.8781	2.4871	2.4871	6.8777		6.2284	6.2284	1.7520	1.7520
H14	2.8163	2.1716	4.2417	1.0861	5.2599	3.1294	2.5971	3.0595	2.5126	4.4287	4.7603	1.7520	6.2284		1.7522	5.4818	5.1942
H15	2.8163	2.1716	4.2417	1.0861	5.2599	2.5971	3.1294	2.5126	3.0595	4.7603	4.4287	1.7520	6.2284	1.7522		5.1942	5.4818
H16	2.8163	4.2417	2.1716	5.2599	1.0861	2.5971	3.1294	4.4287	4.7603	3.0595	2.5126	6.2284	1.7520	5.4818	5.1942		1.7522
H17	2.8163	4.2417	2.1716	5.2599	1.0861	3.1294	2.5971	4.7603	4.4287	2.5126	3.0595	6.2284	1.7520	5.1942	5.4818	1.7522

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.101	C1	C2	H8	109.356
C1	C2	H9	109.356	C1	C3	C5	113.101
C1	C3	H10	109.356	C1	C3	H11	109.356
C2	C1	C3	113.465	C2	C1	H6	109.270
C2	C1	H7	109.270	C2	C4	H12	111.386
C2	C4	H14	111.273	C2	C4	H15	111.273
C3	C1	H6	109.270	C3	C1	H7	109.270
C3	C5	H13	111.386	C3	C5	H16	111.273
C3	C5	H17	111.273	C4	C2	H8	109.339
C4	C2	H9	109.339	C5	C3	H10	109.339
C5	C3	H11	109.339	H6	C1	H7	106.027
H8	C2	H9	106.109	H10	C3	H11	106.109
H12	C4	H14	107.585	H12	C4	H15	107.585
H13	C5	H16	107.585	H13	C5	H17	107.585
H14	C4	H15	107.542	H16	C5	H17	107.542

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.394	-0.008	-0.024
2	C	-0.401	0.187	0.211
3	C	-0.401	0.187	0.211
4	C	-0.611	-0.190	-0.261
5	C	-0.611	-0.190	-0.261
6	H	0.197	-0.008	-0.003
7	H	0.197	-0.008	-0.005
8	H	0.199	-0.047	-0.049
9	H	0.199	-0.047	-0.050
10	H	0.199	-0.047	-0.050
11	H	0.199	-0.047	-0.049
12	H	0.208	0.043	0.062
13	H	0.208	0.043	0.062
14	H	0.203	0.033	0.052
15	H	0.203	0.033	0.052
16	H	0.203	0.033	0.052
17	H	0.203	0.033	0.052

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	-0.086	0.086
CHELPG
AIM
ESP	0.010	0.000	-0.048	0.049

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.812	0.000	0.000
y	0.000	-36.639	0.000
z	0.000	0.000	-35.972

Traceless
	x	y	z
x	1.494	0.000	0.000
y	0.000	-1.247	0.000
z	0.000	0.000	-0.247

Polar
3z²-r²	-0.494
x²-y²	1.827
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	7.489	0.000	0.000
y	0.000	9.403	0.000
z	0.000	0.000	7.785

<r²> (average value of r²) Å²

<r²>	201.210
(<r²>)^1/2	14.185

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: HF/6-311G*

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)