CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-197.848007
Energy at 298.15K	-197.860860
Nuclear repulsion energy	184.787212

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2981	53.74
2	A₁	3022	2921	42.47
3	A₁	3013	2913	70.16
4	A₁	2994	2894	4.97
5	A₁	1518	1467	7.86
6	A₁	1499	1449	0.45
7	A₁	1488	1439	0.01
8	A₁	1416	1369	2.87
9	A₁	1373	1328	0.23
10	A₁	1163	1124	0.92
11	A₁	1041	1006	0.49
12	A₁	873	844	0.92
13	A₁	397	384	0.00
14	A₁	177	171	0.01
15	A₂	3079	2976	0.00
16	A₂	3029	2928	0.00
17	A₂	1501	1451	0.00
18	A₂	1337	1292	0.00
19	A₂	1272	1229	0.00
20	A₂	999	965	0.00
21	A₂	769	743	0.00
22	A₂	245	236	0.00
23	A₂	114	110	0.00
24	B₁	3080	2977	130.50
25	B₁	3047	2945	41.77
26	B₁	3011	2911	0.28
27	B₁	1500	1450	13.35
28	B₁	1330	1285	0.66
29	B₁	1212	1171	0.04
30	B₁	871	842	1.05
31	B₁	736	711	3.99
32	B₁	238	230	0.00
33	B₁	115	112	0.01
34	B₂	3083	2980	33.00
35	B₂	3020	2920	45.44
36	B₂	3005	2905	0.02
37	B₂	1508	1458	1.44
38	B₂	1491	1441	0.95
39	B₂	1416	1369	0.73
40	B₂	1399	1352	2.19
41	B₂	1300	1256	2.48
42	B₂	1074	1038	1.24
43	B₂	1039	1004	0.89
44	B₂	924	893	2.24
45	B₂	396	382	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35097.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 33925.0 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 B3LYP/cc-pVTZ

A	B	C
0.57218	0.06449	0.06122

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

Geometric Data calculated at B3LYP/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	-0.522
C3	0.000	-1.281	-0.522
C4	0.000	2.554	0.324
C5	0.000	-2.554	0.324
H6	0.875	0.000	0.973
H7	-0.875	0.000	0.973
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	-0.301
H13	0.000	-3.448	-0.301
H14	-0.881	2.599	0.968
H15	0.881	2.599	0.968
H16	0.881	-2.599	0.968
H17	-0.881	-2.599	0.968

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5293	1.5293	2.5537	2.5537	1.0954	1.0954	2.1530	2.1530	2.1530	2.1530	3.5026	3.5026	2.8206	2.8206	2.8206	2.8206
C2	1.5293		2.5613	1.5283	3.9264	2.1543	2.1543	1.0942	1.0942	2.7849	2.7849	2.1789	4.7341	2.1752	2.1752	4.2477	4.2477
C3	1.5293	2.5613		3.9264	1.5283	2.1543	2.1543	2.7849	2.7849	1.0942	1.0942	4.7341	2.1789	4.2477	4.2477	2.1752	2.1752
C4	2.5537	1.5283	3.9264		5.1073	2.7764	2.7764	2.1556	2.1556	4.2100	4.2100	1.0910	6.0343	1.0920	1.0920	5.2665	5.2665
C5	2.5537	3.9264	1.5283	5.1073		2.7764	2.7764	4.2100	4.2100	2.1556	2.1556	6.0343	1.0910	5.2665	5.2665	1.0920	1.0920
H6	1.0954	2.1543	2.1543	2.7764	2.7764		1.7494	2.5052	3.0553	3.0553	2.5052	3.7788	3.7788	3.1360	2.5986	2.5986	3.1360
H7	1.0954	2.1543	2.1543	2.7764	2.7764	1.7494		3.0553	2.5052	2.5052	3.0553	3.7788	3.7788	2.5986	3.1360	3.1360	2.5986
H8	2.1530	1.0942	2.7849	2.1556	4.2100	2.5052	3.0553		1.7484	3.1005	2.5606	2.4975	4.8884	3.0709	2.5200	4.4337	4.7684
H9	2.1530	1.0942	2.7849	2.1556	4.2100	3.0553	2.5052	1.7484		2.5606	3.1005	2.4975	4.8884	2.5200	3.0709	4.7684	4.4337
H10	2.1530	2.7849	1.0942	4.2100	2.1556	3.0553	2.5052	3.1005	2.5606		1.7484	4.8884	2.4975	4.4337	4.7684	3.0709	2.5200
H11	2.1530	2.7849	1.0942	4.2100	2.1556	2.5052	3.0553	2.5606	3.1005	1.7484		4.8884	2.4975	4.7684	4.4337	2.5200	3.0709
H12	3.5026	2.1789	4.7341	1.0910	6.0343	3.7788	3.7788	2.4975	2.4975	4.8884	4.8884		6.8965	1.7626	1.7626	6.2409	6.2409
H13	3.5026	4.7341	2.1789	6.0343	1.0910	3.7788	3.7788	4.8884	4.8884	2.4975	2.4975	6.8965		6.2409	6.2409	1.7626	1.7626
H14	2.8206	2.1752	4.2477	1.0920	5.2665	3.1360	2.5986	3.0709	2.5200	4.4337	4.7684	1.7626	6.2409		1.7616	5.4876	5.1971
H15	2.8206	2.1752	4.2477	1.0920	5.2665	2.5986	3.1360	2.5200	3.0709	4.7684	4.4337	1.7626	6.2409	1.7616		5.1971	5.4876
H16	2.8206	4.2477	2.1752	5.2665	1.0920	2.5986	3.1360	4.4337	4.7684	3.0709	2.5200	6.2409	1.7626	5.4876	5.1971		1.7616
H17	2.8206	4.2477	2.1752	5.2665	1.0920	3.1360	2.5986	4.7684	4.4337	2.5200	3.0709	6.2409	1.7626	5.1971	5.4876	1.7616

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.272	C1	C2	H8	109.176
C1	C2	H9	109.176	C1	C3	C5	113.272
C1	C3	H10	109.176	C1	C3	H11	109.176
C2	C1	C3	113.733	C2	C1	H6	109.210
C2	C1	H7	109.210	C2	C4	H12	111.491
C2	C4	H14	111.135	C2	C4	H15	111.135
C3	C1	H6	109.210	C3	C1	H7	109.210
C3	C5	H13	111.491	C3	C5	H16	111.135
C3	C5	H17	111.135	C4	C2	H8	109.453
C4	C2	H9	109.453	C5	C3	H10	109.453
C5	C3	H11	109.453	H6	C1	H7	105.979
H8	C2	H9	106.056	H10	C3	H11	106.056
H12	C4	H14	107.685	H12	C4	H15	107.685
H13	C5	H16	107.685	H13	C5	H17	107.685
H14	C4	H15	107.524	H16	C5	H17	107.524

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.131	-0.008
2	C	-0.148	0.170
3	C	-0.148	0.170
4	C	-0.304	-0.215
5	C	-0.304	-0.215
6	H	0.077	-0.006
7	H	0.077	-0.008
8	H	0.082	-0.040
9	H	0.082	-0.040
10	H	0.082	-0.040
11	H	0.082	-0.040
12	H	0.097	0.052
13	H	0.097	0.052
14	H	0.090	0.043
15	H	0.090	0.042
16	H	0.090	0.042
17	H	0.090	0.043

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	0.009	0.000	-0.045	0.046

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.807	0.000	0.000
y	0.000	-36.413	0.000
z	0.000	0.000	-35.870

Traceless
	x	y	z
x	1.335	0.000	0.000
y	0.000	-1.075	0.000
z	0.000	0.000	-0.260

Polar
3z²-r²	-0.520
x²-y²	1.606
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	8.303	0.000	0.000
y	0.000	11.116	0.000
z	0.000	0.000	8.794

<r²> (average value of r²) Å²

<r²>	201.775
(<r²>)^1/2	14.205

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)