CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-197.853052
Energy at 298.15K	-197.865884
HF Energy	-197.853052
Nuclear repulsion energy	184.794321

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2971	51.36
2	A₁	3024	2910	40.73
3	A₁	3015	2902	70.86
4	A₁	2996	2884	4.87
5	A₁	1517	1460	8.47
6	A₁	1499	1442	0.45
7	A₁	1488	1432	0.01
8	A₁	1416	1363	2.93
9	A₁	1374	1322	0.22
10	A₁	1164	1120	0.94
11	A₁	1042	1003	0.50
12	A₁	874	841	0.89
13	A₁	397	382	0.00
14	A₁	177	170	0.00
15	A₂	3081	2966	0.00
16	A₂	3032	2918	0.00
17	A₂	1501	1445	0.00
18	A₂	1336	1286	0.00
19	A₂	1271	1224	0.00
20	A₂	999	962	0.00
21	A₂	770	741	0.00
22	A₂	245	236	0.00
23	A₂	113	108	0.00
24	B₁	3083	2968	126.21
25	B₁	3049	2935	41.12
26	B₁	3014	2901	0.24
27	B₁	1500	1444	13.92
28	B₁	1329	1280	0.70
29	B₁	1211	1166	0.03
30	B₁	871	839	0.99
31	B₁	736	708	3.91
32	B₁	238	229	0.00
33	B₁	115	110	0.01
34	B₂	3086	2971	32.59
35	B₂	3022	2909	45.29
36	B₂	3007	2894	0.03
37	B₂	1508	1451	1.50
38	B₂	1491	1435	0.98
39	B₂	1416	1363	0.81
40	B₂	1400	1347	2.25
41	B₂	1300	1251	2.33
42	B₂	1075	1035	1.17
43	B₂	1039	1001	0.78
44	B₂	925	891	2.26
45	B₂	396	381	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35112.8 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 33799.5 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/Def2TZVPP

A	B	C
0.57222	0.06450	0.06123

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

Geometric Data calculated at B3LYP/Def2TZVPP

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	2.555	0.324
C5	0.000	-2.555	0.324
H6	0.875	0.000	0.973
H7	-0.875	0.000	0.973
H8	0.874	1.281	-1.180
H9	-0.874	1.281	-1.180
H10	-0.874	-1.281	-1.180
H11	0.874	-1.281	-1.180
H12	0.000	3.450	-0.301
H13	0.000	-3.450	-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		1.5300	1.5300	2.5550	2.5550	1.0951	1.0951	2.1532	2.1532	2.1532	2.1532	3.5040	3.5040	2.8214	2.8214	2.8214	2.8214
C2	1.5300		2.5623	1.5293	3.9284	2.1544	2.1544	1.0940	1.0940	2.7858	2.7858	2.1798	4.7360	2.1756	2.1756	4.2491	4.2491
C3	1.5300	2.5623		3.9284	1.5293	2.1544	2.1544	2.7858	2.7858	1.0940	1.0940	4.7360	2.1798	4.2491	4.2491	2.1756	2.1756
C4	2.5550	1.5293	3.9284		5.1100	2.7775	2.7775	2.1560	2.1560	4.2118	4.2118	1.0911	6.0371	1.0919	1.0919	5.2687	5.2687
C5	2.5550	3.9284	1.5293	5.1100		2.7775	2.7775	4.2118	4.2118	2.1560	2.1560	6.0371	1.0911	5.2687	5.2687	1.0919	1.0919
H6	1.0951	2.1544	2.1544	2.7775	2.7775		1.7500	2.5045	3.0550	3.0550	2.5045	3.7798	3.7798	3.1370	2.5995	2.5995	3.1370
H7	1.0951	2.1544	2.1544	2.7775	2.7775	1.7500		3.0550	2.5045	2.5045	3.0550	3.7798	3.7798	2.5995	3.1370	3.1370	2.5995
H8	2.1532	1.0940	2.7858	2.1560	4.2118	2.5045	3.0550		1.7489	3.1018	2.5617	2.4982	4.8903	3.0709	2.5197	4.4347	4.7695
H9	2.1532	1.0940	2.7858	2.1560	4.2118	3.0550	2.5045	1.7489		2.5617	3.1018	2.4982	4.8903	2.5197	3.0709	4.7695	4.4347
H10	2.1532	2.7858	1.0940	4.2118	2.1560	3.0550	2.5045	3.1018	2.5617		1.7489	4.8903	2.4982	4.4347	4.7695	3.0709	2.5197
H11	2.1532	2.7858	1.0940	4.2118	2.1560	2.5045	3.0550	2.5617	3.1018	1.7489		4.8903	2.4982	4.7695	4.4347	2.5197	3.0709
H12	3.5040	2.1798	4.7360	1.0911	6.0371	3.7798	3.7798	2.4982	2.4982	4.8903	4.8903		6.8993	1.7627	1.7627	6.2431	6.2431
H13	3.5040	4.7360	2.1798	6.0371	1.0911	3.7798	3.7798	4.8903	4.8903	2.4982	2.4982	6.8993		6.2431	6.2431	1.7627	1.7627
H14	2.8214	2.1756	4.2491	1.0919	5.2687	3.1370	2.5995	3.0709	2.5197	4.4347	4.7695	1.7627	6.2431		1.7619	5.4893	5.1989
H15	2.8214	2.1756	4.2491	1.0919	5.2687	2.5995	3.1370	2.5197	3.0709	4.7695	4.4347	1.7627	6.2431	1.7619		5.1989	5.4893
H16	2.8214	4.2491	2.1756	5.2687	1.0919	2.5995	3.1370	4.4347	4.7695	3.0709	2.5197	6.2431	1.7627	5.4893	5.1989		1.7619
H17	2.8214	4.2491	2.1756	5.2687	1.0919	3.1370	2.5995	4.7695	4.4347	2.5197	3.0709	6.2431	1.7627	5.1989	5.4893	1.7619

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.270	C1	C2	H8	109.163
C1	C2	H9	109.163	C1	C3	C5	113.270
C1	C3	H10	109.163	C1	C3	H11	109.163
C2	C1	C3	113.726	C2	C1	H6	109.190
C2	C1	H7	109.190	C2	C4	H12	111.487
C2	C4	H14	111.103	C2	C4	H15	111.103
C3	C1	H6	109.190	C3	C1	H7	109.190
C3	C5	H13	111.487	C3	C5	H16	111.103
C3	C5	H17	111.103	C4	C2	H8	109.432
C4	C2	H9	109.432	C5	C3	H10	109.432
C5	C3	H11	109.432	H6	C1	H7	106.074
H8	C2	H9	106.133	H10	C3	H11	106.133
H12	C4	H14	107.701	H12	C4	H15	107.701
H13	C5	H16	107.701	H13	C5	H17	107.701
H14	C4	H15	107.564	H16	C5	H17	107.564

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.078
2	C	-0.078
3	C	-0.078
4	C	-0.257
5	C	-0.257
6	H	0.047
7	H	0.047
8	H	0.050
9	H	0.050
10	H	0.050
11	H	0.050
12	H	0.082
13	H	0.082
14	H	0.073
15	H	0.073
16	H	0.073
17	H	0.073

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	-0.089	0.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.837	0.000	0.000
y	0.000	-36.480	0.000
z	0.000	0.000	-35.930

Traceless
	x	y	z
x	1.368	0.000	0.000
y	0.000	-1.097	0.000
z	0.000	0.000	-0.272

Polar
3z²-r²	-0.543
x²-y²	1.643
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	8.436	0.000	0.000
y	0.000	11.255	0.000
z	0.000	0.000	8.915

<r²> (average value of r²) Å²

<r²>	201.782
(<r²>)^1/2	14.205

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)