CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-197.847992
Energy at 298.15K	-197.860835
HF Energy	-197.847992
Nuclear repulsion energy	184.789079

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2981	53.04
2	A₁	3021	2920	39.67
3	A₁	3011	2911	73.76
4	A₁	2992	2893	5.31
5	A₁	1517	1466	7.95
6	A₁	1499	1449	0.30
7	A₁	1487	1438	0.01
8	A₁	1416	1369	2.90
9	A₁	1373	1328	0.22
10	A₁	1164	1125	0.94
11	A₁	1041	1007	0.49
12	A₁	874	845	0.93
13	A₁	397	383	0.00
14	A₁	178	172	0.01
15	A₂	3077	2975	0.00
16	A₂	3027	2926	0.00
17	A₂	1502	1452	0.00
18	A₂	1335	1290	0.00
19	A₂	1271	1228	0.00
20	A₂	997	963	0.00
21	A₂	767	742	0.00
22	A₂	247	239	0.00
23	A₂	108	104	0.00
24	B₁	3079	2977	128.85
25	B₁	3044	2943	43.79
26	B₁	3009	2909	0.26
27	B₁	1501	1451	13.33
28	B₁	1328	1284	0.66
29	B₁	1211	1170	0.04
30	B₁	869	840	1.06
31	B₁	734	709	4.03
32	B₁	241	233	0.00
33	B₁	111	107	0.01
34	B₂	3083	2980	33.36
35	B₂	3020	2919	45.02
36	B₂	3003	2903	0.03
37	B₂	1508	1458	1.57
38	B₂	1490	1441	0.87
39	B₂	1416	1369	0.72
40	B₂	1399	1352	2.17
41	B₂	1299	1256	2.49
42	B₂	1074	1038	1.22
43	B₂	1039	1004	0.88
44	B₂	925	894	2.21
45	B₂	396	383	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35080.4 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 33912.2 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.57274	0.06447	0.06121

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.281	-0.521
C3	0.000	-1.281	-0.521
C4	0.000	2.554	0.323
C5	0.000	-2.554	0.323
H6	0.875	0.000	0.974
H7	-0.875	0.000	0.974
H8	0.874	1.280	-1.180
H9	-0.874	1.280	-1.180
H10	-0.874	-1.280	-1.180
H11	0.874	-1.280	-1.180
H12	0.000	3.448	-0.302
H13	0.000	-3.448	-0.302
H14	-0.881	2.600	0.967
H15	0.881	2.600	0.967
H16	0.881	-2.600	0.967
H17	-0.881	-2.600	0.967

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5291	1.5291	2.5540	2.5540	1.0955	1.0955	2.1528	2.1528	2.1528	2.1528	3.5028	3.5028	2.8218	2.8218	2.8218	2.8218
C2	1.5291		2.5612	1.5279	3.9265	2.1542	2.1542	1.0943	1.0943	2.7848	2.7848	2.1787	4.7339	2.1754	2.1754	4.2487	4.2487
C3	1.5291	2.5612		3.9265	1.5279	2.1542	2.1542	2.7848	2.7848	1.0943	1.0943	4.7339	2.1787	4.2487	4.2487	2.1754	2.1754
C4	2.5540	1.5279	3.9265		5.1080	2.7770	2.7770	2.1552	2.1552	4.2099	4.2099	1.0910	6.0347	1.0921	1.0921	5.2684	5.2684
C5	2.5540	3.9265	1.5279	5.1080		2.7770	2.7770	4.2099	4.2099	2.1552	2.1552	6.0347	1.0910	5.2684	5.2684	1.0921	1.0921
H6	1.0955	2.1542	2.1542	2.7770	2.7770		1.7490	2.5055	3.0553	3.0553	2.5055	3.7793	3.7793	3.1371	2.6002	2.6002	3.1371
H7	1.0955	2.1542	2.1542	2.7770	2.7770	1.7490		3.0553	2.5055	2.5055	3.0553	3.7793	3.7793	2.6002	3.1371	3.1371	2.6002
H8	2.1528	1.0943	2.7848	2.1552	4.2099	2.5055	3.0553		1.7479	3.1001	2.5603	2.4970	4.8879	3.0709	2.5203	4.4347	4.7692
H9	2.1528	1.0943	2.7848	2.1552	4.2099	3.0553	2.5055	1.7479		2.5603	3.1001	2.4970	4.8879	2.5203	3.0709	4.7692	4.4347
H10	2.1528	2.7848	1.0943	4.2099	2.1552	3.0553	2.5055	3.1001	2.5603		1.7479	4.8879	2.4970	4.4347	4.7692	3.0709	2.5203
H11	2.1528	2.7848	1.0943	4.2099	2.1552	2.5055	3.0553	2.5603	3.1001	1.7479		4.8879	2.4970	4.7692	4.4347	2.5203	3.0709
H12	3.5028	2.1787	4.7339	1.0910	6.0347	3.7793	3.7793	2.4970	2.4970	4.8879	4.8879		6.8964	1.7623	1.7623	6.2425	6.2425
H13	3.5028	4.7339	2.1787	6.0347	1.0910	3.7793	3.7793	4.8879	4.8879	2.4970	2.4970	6.8964		6.2425	6.2425	1.7623	1.7623
H14	2.8218	2.1754	4.2487	1.0921	5.2684	3.1371	2.6002	3.0709	2.5203	4.4347	4.7692	1.7623	6.2425		1.7613	5.4905	5.2003
H15	2.8218	2.1754	4.2487	1.0921	5.2684	2.6002	3.1371	2.5203	3.0709	4.7692	4.4347	1.7623	6.2425	1.7613		5.2003	5.4905
H16	2.8218	4.2487	2.1754	5.2684	1.0921	2.6002	3.1371	4.4347	4.7692	3.0709	2.5203	6.2425	1.7623	5.4905	5.2003		1.7613
H17	2.8218	4.2487	2.1754	5.2684	1.0921	3.1371	2.6002	4.7692	4.4347	2.5203	3.0709	6.2425	1.7623	5.2003	5.4905	1.7613

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.333	C1	C2	H8	109.175
C1	C2	H9	109.175	C1	C3	C5	113.333
C1	C3	H10	109.175	C1	C3	H11	109.175
C2	C1	C3	113.758	C2	C1	H6	109.214
C2	C1	H7	109.214	C2	C4	H12	111.502
C2	C4	H14	111.172	C2	C4	H15	111.172
C3	C1	H6	109.214	C3	C1	H7	109.214
C3	C5	H13	111.502	C3	C5	H16	111.172
C3	C5	H17	111.172	C4	C2	H8	109.445
C4	C2	H9	109.445	C5	C3	H10	109.445
C5	C3	H11	109.445	H6	C1	H7	105.931
H8	C2	H9	106.006	H10	C3	H11	106.006
H12	C4	H14	107.655	H12	C4	H15	107.655
H13	C5	H16	107.655	H13	C5	H17	107.655
H14	C4	H15	107.493	H16	C5	H17	107.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.131
2	C	-0.148
3	C	-0.148
4	C	-0.304
5	C	-0.304
6	H	0.077
7	H	0.077
8	H	0.082
9	H	0.082
10	H	0.082
11	H	0.082
12	H	0.097
13	H	0.097
14	H	0.090
15	H	0.090
16	H	0.090
17	H	0.090

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

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.812	0.000	0.000
y	0.000	-36.403	0.000
z	0.000	0.000	-35.868

Traceless
	x	y	z
x	1.323	0.000	0.000
y	0.000	-1.063	0.000
z	0.000	0.000	-0.260

Polar
3z²-r²	-0.520
x²-y²	1.591
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	8.304	0.000	0.000
y	0.000	11.114	-0.000
z	0.000	-0.000	8.795

<r²> (average value of r²) Å²

<r²>	201.810
(<r²>)^1/2	14.206

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12 (Pentane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)