CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-197.639283
Energy at 298.15K	-197.651922
Nuclear repulsion energy	182.766822

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3017	3011	55.28
2	A₁	2950	2944	52.73
3	A₁	2945	2939	71.19
4	A₁	2925	2920	6.63
5	A₁	1453	1450	5.56
6	A₁	1433	1430	0.76
7	A₁	1426	1423	0.07
8	A₁	1353	1350	2.33
9	A₁	1313	1311	0.26
10	A₁	1118	1116	0.72
11	A₁	1011	1009	0.57
12	A₁	843	841	0.69
13	A₁	385	385	0.00
14	A₁	175	174	0.00
15	A₂	3010	3005	0.00
16	A₂	2965	2959	0.00
17	A₂	1436	1433	0.00
18	A₂	1282	1280	0.00
19	A₂	1220	1218	0.00
20	A₂	959	957	0.00
21	A₂	740	739	0.00
22	A₂	232	231	0.00
23	A₂	104	103	0.00
24	B₁	3012	3006	139.51
25	B₁	2980	2975	44.49
26	B₁	2946	2940	0.59
27	B₁	1435	1432	12.15
28	B₁	1279	1276	0.82
29	B₁	1161	1158	0.01
30	B₁	839	837	0.79
31	B₁	705	704	3.00
32	B₁	225	225	0.00
33	B₁	109	108	0.01
34	B₂	3017	3011	36.03
35	B₂	2949	2943	52.73
36	B₂	2936	2931	0.01
37	B₂	1444	1441	0.87
38	B₂	1427	1424	1.11
39	B₂	1352	1350	0.23
40	B₂	1336	1334	2.53
41	B₂	1240	1237	3.98
42	B₂	1038	1036	0.89
43	B₂	999	997	0.43
44	B₂	894	892	2.18
45	B₂	387	386	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33999.6 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 33935.0 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 BLYP/aug-cc-pVDZ

A	B	C
0.56039	0.06313	0.05996

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.319
C2	0.000	1.293	-0.525
C3	0.000	-1.293	-0.525
C4	0.000	2.581	0.325
C5	0.000	-2.581	0.325
H6	0.887	0.000	0.987
H7	-0.887	0.000	0.987
H8	0.886	1.292	-1.192
H9	-0.886	1.292	-1.192
H10	-0.886	-1.292	-1.192
H11	0.886	-1.292	-1.192
H12	0.000	3.484	-0.313
H13	0.000	-3.484	-0.313
H14	-0.893	2.629	0.977
H15	0.893	2.629	0.977
H16	0.893	-2.629	0.977
H17	-0.893	-2.629	0.977

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5444	1.5444	2.5809	2.5809	1.1099	1.1099	2.1764	2.1764	2.1764	2.1764	3.5412	3.5412	2.8532	2.8532	2.8532	2.8532
C2	1.5444		2.5860	1.5434	3.9662	2.1782	2.1782	1.1088	1.1088	2.8126	2.8126	2.2016	4.7821	2.1999	2.1999	4.2936	4.2936
C3	1.5444	2.5860		3.9662	1.5434	2.1782	2.1782	2.8126	2.8126	1.1088	1.1088	4.7821	2.2016	4.2936	4.2936	2.1999	2.1999
C4	2.5809	1.5434	3.9662		5.1618	2.8080	2.8080	2.1789	2.1789	4.2525	4.2525	1.1060	6.0987	1.1070	1.1070	5.3257	5.3257
C5	2.5809	3.9662	1.5434	5.1618		2.8080	2.8080	4.2525	4.2525	2.1789	2.1789	6.0987	1.1060	5.3257	5.3257	1.1070	1.1070
H6	1.1099	2.1782	2.1782	2.8080	2.8080		1.7734	2.5324	3.0915	3.0915	2.5324	3.8230	3.8230	3.1747	2.6287	2.6287	3.1747
H7	1.1099	2.1782	2.1782	2.8080	2.8080	1.7734		3.0915	2.5324	2.5324	3.0915	3.8230	3.8230	2.6287	3.1747	3.1747	2.6287
H8	2.1764	1.1088	2.8126	2.1789	4.2525	2.5324	3.0915		1.7728	3.1333	2.5836	2.5229	4.9365	3.1077	2.5475	4.4803	4.8208
H9	2.1764	1.1088	2.8126	2.1789	4.2525	3.0915	2.5324	1.7728		2.5836	3.1333	2.5229	4.9365	2.5475	3.1077	4.8208	4.4803
H10	2.1764	2.8126	1.1088	4.2525	2.1789	3.0915	2.5324	3.1333	2.5836		1.7728	4.9365	2.5229	4.4803	4.8208	3.1077	2.5475
H11	2.1764	2.8126	1.1088	4.2525	2.1789	2.5324	3.0915	2.5836	3.1333	1.7728		4.9365	2.5229	4.8208	4.4803	2.5475	3.1077
H12	3.5412	2.2016	4.7821	1.1060	6.0987	3.8230	3.8230	2.5229	2.5229	4.9365	4.9365		6.9687	1.7872	1.7872	6.3112	6.3112
H13	3.5412	4.7821	2.2016	6.0987	1.1060	3.8230	3.8230	4.9365	4.9365	2.5229	2.5229	6.9687		6.3112	6.3112	1.7872	1.7872
H14	2.8532	2.1999	4.2936	1.1070	5.3257	3.1747	2.6287	3.1077	2.5475	4.4803	4.8208	1.7872	6.3112		1.7867	5.5527	5.2574
H15	2.8532	2.1999	4.2936	1.1070	5.3257	2.6287	3.1747	2.5475	3.1077	4.8208	4.4803	1.7872	6.3112	1.7867		5.2574	5.5527
H16	2.8532	4.2936	2.1999	5.3257	1.1070	2.6287	3.1747	4.4803	4.8208	3.1077	2.5475	6.3112	1.7872	5.5527	5.2574		1.7867
H17	2.8532	4.2936	2.1999	5.3257	1.1070	3.1747	2.6287	4.8208	4.4803	2.5475	3.1077	6.3112	1.7872	5.2574	5.5527	1.7867

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.407	C1	C2	H8	109.124
C1	C2	H9	109.124	C1	C3	C5	113.407
C1	C3	H10	109.124	C1	C3	H11	109.124
C2	C1	C3	113.694	C2	C1	H6	109.202
C2	C1	H7	109.202	C2	C4	H12	111.334
C2	C4	H14	111.136	C2	C4	H15	111.136
C3	C1	H6	109.202	C3	C1	H7	109.202
C3	C5	H13	111.334	C3	C5	H16	111.136
C3	C5	H17	111.136	C4	C2	H8	109.387
C4	C2	H9	109.387	C5	C3	H10	109.387
C5	C3	H11	109.387	H6	C1	H7	106.056
H8	C2	H9	106.155	H10	C3	H11	106.155
H12	C4	H14	107.725	H12	C4	H15	107.725
H13	C5	H16	107.725	H13	C5	H17	107.725
H14	C4	H15	107.610	H16	C5	H17	107.610

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.984
2	C	1.255
3	C	1.255
4	C	0.984
5	C	0.984
6	H	-0.616
7	H	-0.616
8	H	-0.549
9	H	-0.549
10	H	-0.549
11	H	-0.549
12	H	-0.345
13	H	-0.345
14	H	-0.337
15	H	-0.337
16	H	-0.337
17	H	-0.337

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	-0.102	0.102
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.440	0.000	0.000
y	0.000	-37.203	0.000
z	0.000	0.000	-36.649

Traceless
	x	y	z
x	1.486	0.000	0.000
y	0.000	-1.158	0.000
z	0.000	0.000	-0.328

Polar
3z²-r²	-0.656
x²-y²	1.763
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	9.102	0.000	0.000
y	0.000	12.374	0.000
z	0.000	0.000	9.824

<r²> (average value of r²) Å²

<r²>	206.085
(<r²>)^1/2	14.356

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)