CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-197.619660
Energy at 298.15K	-197.632388
Nuclear repulsion energy	182.601160

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3013	3018	53.06
2	A₁	2945	2949	29.47
3	A₁	2932	2937	91.29
4	A₁	2915	2920	8.47
5	A₁	1449	1452	2.36
6	A₁	1431	1433	0.69
7	A₁	1420	1422	0.02
8	A₁	1361	1363	0.65
9	A₁	1321	1323	0.22
10	A₁	1122	1124	0.92
11	A₁	1016	1018	0.50
12	A₁	848	849	0.88
13	A₁	387	388	0.00
14	A₁	172	173	0.02
15	A₂	3007	3012	0.00
16	A₂	2952	2957	0.00
17	A₂	1431	1434	0.00
18	A₂	1288	1290	0.00
19	A₂	1222	1224	0.00
20	A₂	964	966	0.00
21	A₂	751	752	0.00
22	A₂	250	251	0.00
23	A₂	115	115	0.00
24	B₁	3008	3013	126.34
25	B₁	2969	2974	59.68
26	B₁	2934	2939	0.28
27	B₁	1430	1432	9.54
28	B₁	1283	1285	0.45
29	B₁	1163	1165	0.12
30	B₁	844	846	1.26
31	B₁	726	727	3.59
32	B₁	243	243	0.00
33	B₁	117	117	0.00
34	B₂	3013	3018	34.67
35	B₂	2944	2948	48.28
36	B₂	2925	2930	0.18
37	B₂	1441	1443	0.60
38	B₂	1421	1423	0.69
39	B₂	1359	1361	0.36
40	B₂	1348	1350	2.10
41	B₂	1249	1251	10.58
42	B₂	1044	1046	0.63
43	B₂	1005	1007	0.45
44	B₂	901	903	1.80
45	B₂	385	386	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34030.9 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 34085.4 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/cc-pVDZ

A	B	C
0.55814	0.06314	0.05995

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.317
C2	0.000	1.294	-0.526
C3	0.000	-1.294	-0.526
C4	0.000	2.579	0.326
C5	0.000	-2.579	0.326
H6	0.889	0.000	0.989
H7	-0.889	0.000	0.989
H8	0.888	1.293	-1.197
H9	-0.888	1.293	-1.197
H10	-0.888	-1.293	-1.197
H11	0.888	-1.293	-1.197
H12	0.000	3.489	-0.309
H13	0.000	-3.489	-0.309
H14	-0.895	2.628	0.982
H15	0.895	2.628	0.982
H16	0.895	-2.628	0.982
H17	-0.895	-2.628	0.982

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5439	1.5439	2.5795	2.5795	1.1143	1.1143	2.1799	2.1799	2.1799	2.1799	3.5449	3.5449	2.8552	2.8552	2.8552	2.8552
C2	1.5439		2.5879	1.5419	3.9659	2.1813	2.1813	1.1132	1.1132	2.8167	2.8167	2.2061	4.7882	2.2034	2.2034	4.2965	4.2965
C3	1.5439	2.5879		3.9659	1.5419	2.1813	2.1813	2.8167	2.8167	1.1132	1.1132	4.7882	2.2061	4.2965	4.2965	2.2034	2.2034
C4	2.5795	1.5419	3.9659		5.1589	2.8077	2.8077	2.1819	2.1819	4.2552	4.2552	1.1093	6.1019	1.1108	1.1108	5.3248	5.3248
C5	2.5795	3.9659	1.5419	5.1589		2.8077	2.8077	4.2552	4.2552	2.1819	2.1819	6.1019	1.1093	5.3248	5.3248	1.1108	1.1108
H6	1.1143	2.1813	2.1813	2.8077	2.8077		1.7773	2.5397	3.0995	3.0995	2.5397	3.8274	3.8274	3.1763	2.6285	2.6285	3.1763
H7	1.1143	2.1813	2.1813	2.8077	2.8077	1.7773		3.0995	2.5397	2.5397	3.0995	3.8274	3.8274	2.6285	3.1763	3.1763	2.6285
H8	2.1799	1.1132	2.8167	2.1819	4.2552	2.5397	3.0995		1.7763	3.1380	2.5869	2.5297	4.9449	3.1159	2.5555	4.4866	4.8278
H9	2.1799	1.1132	2.8167	2.1819	4.2552	3.0995	2.5397	1.7763		2.5869	3.1380	2.5297	4.9449	2.5555	3.1159	4.8278	4.4866
H10	2.1799	2.8167	1.1132	4.2552	2.1819	3.0995	2.5397	3.1380	2.5869		1.7763	4.9449	2.5297	4.4866	4.8278	3.1159	2.5555
H11	2.1799	2.8167	1.1132	4.2552	2.1819	2.5397	3.0995	2.5869	3.1380	1.7763		4.9449	2.5297	4.8278	4.4866	2.5555	3.1159
H12	3.5449	2.2061	4.7882	1.1093	6.1019	3.8274	3.8274	2.5297	2.5297	4.9449	4.9449		6.9787	1.7912	1.7912	6.3162	6.3162
H13	3.5449	4.7882	2.2061	6.1019	1.1093	3.8274	3.8274	4.9449	4.9449	2.5297	2.5297	6.9787		6.3162	6.3162	1.7912	1.7912
H14	2.8552	2.2034	4.2965	1.1108	5.3248	3.1763	2.6285	3.1159	2.5555	4.4866	4.8278	1.7912	6.3162		1.7894	5.5531	5.2569
H15	2.8552	2.2034	4.2965	1.1108	5.3248	2.6285	3.1763	2.5555	3.1159	4.8278	4.4866	1.7912	6.3162	1.7894		5.2569	5.5531
H16	2.8552	4.2965	2.2034	5.3248	1.1108	2.6285	3.1763	4.4866	4.8278	3.1159	2.5555	6.3162	1.7912	5.5531	5.2569		1.7894
H17	2.8552	4.2965	2.2034	5.3248	1.1108	3.1763	2.6285	4.8278	4.4866	2.5555	3.1159	6.3162	1.7912	5.2569	5.5531	1.7894

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.422	C1	C2	H8	109.178
C1	C2	H9	109.178	C1	C3	C5	113.422
C1	C3	H10	109.178	C1	C3	H11	109.178
C2	C1	C3	113.880	C2	C1	H6	109.216
C2	C1	H7	109.216	C2	C4	H12	111.588
C2	C4	H14	111.292	C2	C4	H15	111.292
C3	C1	H6	109.216	C3	C1	H7	109.216
C3	C5	H13	111.588	C3	C5	H16	111.292
C3	C5	H17	111.292	C4	C2	H8	109.469
C4	C2	H9	109.469	C5	C3	H10	109.469
C5	C3	H11	109.469	H6	C1	H7	105.783
H8	C2	H9	105.847	H10	C3	H11	105.847
H12	C4	H14	107.571	H12	C4	H15	107.571
H13	C5	H16	107.571	H13	C5	H17	107.571
H14	C4	H15	107.314	H16	C5	H17	107.314

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.019
2	C	-0.004
3	C	-0.004
4	C	0.024
5	C	0.024
6	H	-0.014
7	H	-0.014
8	H	-0.011
9	H	-0.011
10	H	-0.011
11	H	-0.011
12	H	-0.002
13	H	-0.002
14	H	0.004
15	H	0.004
16	H	0.004
17	H	0.004

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	-0.066	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.971	0.000	0.000
y	0.000	-36.143	0.000
z	0.000	0.000	-35.720

Traceless
	x	y	z
x	0.960	0.000	0.000
y	0.000	-0.798	0.000
z	0.000	0.000	-0.163

Polar
3z²-r²	-0.325
x²-y²	1.172
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	8.019	0.000	0.000
y	0.000	10.738	0.000
z	0.000	0.000	8.410

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)