CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-197.590828
Energy at 298.15K	-197.603691
Nuclear repulsion energy	184.667650

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	2999	50.99
2	A₁	3057	2915	21.01
3	A₁	3050	2909	96.94
4	A₁	3032	2892	4.84
5	A₁	1555	1483	11.03
6	A₁	1540	1469	0.34
7	A₁	1530	1460	0.03
8	A₁	1453	1386	5.05
9	A₁	1396	1331	0.26
10	A₁	1189	1134	1.82
11	A₁	1082	1032	0.59
12	A₁	894	852	1.91
13	A₁	402	384	0.01
14	A₁	175	166	0.03
15	A₂	3139	2994	0.00
16	A₂	3084	2941	0.00
17	A₂	1541	1469	0.00
18	A₂	1348	1286	0.00
19	A₂	1292	1233	0.00
20	A₂	1021	974	0.00
21	A₂	788	752	0.00
22	A₂	240	229	0.00
23	A₂	111	106	0.00
24	B₁	3141	2995	126.35
25	B₁	3102	2959	51.17
26	B₁	3064	2922	0.12
27	B₁	1540	1469	18.65
28	B₁	1346	1283	0.60
29	B₁	1239	1181	0.29
30	B₁	893	851	2.61
31	B₁	753	718	6.52
32	B₁	234	223	0.00
33	B₁	111	106	0.01
34	B₂	3144	2999	32.71
35	B₂	3056	2914	47.17
36	B₂	3044	2903	0.31
37	B₂	1547	1476	2.79
38	B₂	1533	1462	1.65
39	B₂	1454	1387	4.70
40	B₂	1414	1349	2.33
41	B₂	1325	1264	0.42
42	B₂	1116	1064	2.08
43	B₂	1067	1017	5.04
44	B₂	955	911	3.93
45	B₂	394	376	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35767.1 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 34111.1 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 B1B95/6-31G

A	B	C
0.56796	0.06464	0.06133

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.279	-0.524
C3	0.000	-1.279	-0.524
C4	0.000	2.550	0.324
C5	0.000	-2.550	0.324
H6	0.879	0.000	0.977
H7	-0.879	0.000	0.977
H8	0.878	1.276	-1.184
H9	-0.878	1.276	-1.184
H10	-0.878	-1.276	-1.184
H11	0.878	-1.276	-1.184
H12	0.000	3.450	-0.298
H13	0.000	-3.450	-0.298
H14	-0.884	2.590	0.970
H15	0.884	2.590	0.970
H16	0.884	-2.590	0.970
H17	-0.884	-2.590	0.970

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5308	1.5308	2.5505	2.5505	1.0991	1.0991	2.1562	2.1562	2.1562	2.1562	3.5042	3.5042	2.8138	2.8138	2.8138	2.8138
C2	1.5308		2.5584	1.5287	3.9226	2.1591	2.1591	1.0979	1.0979	2.7811	2.7811	2.1823	4.7344	2.1755	2.1755	4.2410	4.2410
C3	1.5308	2.5584		3.9226	1.5287	2.1591	2.1591	2.7811	2.7811	1.0979	1.0979	4.7344	2.1823	4.2410	4.2410	2.1755	2.1755
C4	2.5505	1.5287	3.9226		5.1009	2.7753	2.7753	2.1610	2.1610	4.2056	4.2056	1.0940	6.0325	1.0951	1.0951	5.2558	5.2558
C5	2.5505	3.9226	1.5287	5.1009		2.7753	2.7753	4.2056	4.2056	2.1610	2.1610	6.0325	1.0940	5.2558	5.2558	1.0951	1.0951
H6	1.0991	2.1591	2.1591	2.7753	2.7753		1.7575	2.5089	3.0628	3.0628	2.5089	3.7814	3.7814	3.1330	2.5902	2.5902	3.1330
H7	1.0991	2.1591	2.1591	2.7753	2.7753	1.7575		3.0628	2.5089	2.5089	3.0628	3.7814	3.7814	2.5902	3.1330	3.1330	2.5902
H8	2.1562	1.0979	2.7811	2.1610	4.2056	2.5089	3.0628		1.7560	3.0978	2.5520	2.5060	4.8875	3.0772	2.5230	4.4255	4.7633
H9	2.1562	1.0979	2.7811	2.1610	4.2056	3.0628	2.5089	1.7560		2.5520	3.0978	2.5060	4.8875	2.5230	3.0772	4.7633	4.4255
H10	2.1562	2.7811	1.0979	4.2056	2.1610	3.0628	2.5089	3.0978	2.5520		1.7560	4.8875	2.5060	4.4255	4.7633	3.0772	2.5230
H11	2.1562	2.7811	1.0979	4.2056	2.1610	2.5089	3.0628	2.5520	3.0978	1.7560		4.8875	2.5060	4.7633	4.4255	2.5230	3.0772
H12	3.5042	2.1823	4.7344	1.0940	6.0325	3.7814	3.7814	2.5060	2.5060	4.8875	4.8875		6.8996	1.7689	1.7689	6.2347	6.2347
H13	3.5042	4.7344	2.1823	6.0325	1.0940	3.7814	3.7814	4.8875	4.8875	2.5060	2.5060	6.8996		6.2347	6.2347	1.7689	1.7689
H14	2.8138	2.1755	4.2410	1.0951	5.2558	3.1330	2.5902	3.0772	2.5230	4.4255	4.7633	1.7689	6.2347		1.7675	5.4736	5.1803
H15	2.8138	2.1755	4.2410	1.0951	5.2558	2.5902	3.1330	2.5230	3.0772	4.7633	4.4255	1.7689	6.2347	1.7675		5.1803	5.4736
H16	2.8138	4.2410	2.1755	5.2558	1.0951	2.5902	3.1330	4.4255	4.7633	3.0772	2.5230	6.2347	1.7689	5.4736	5.1803		1.7675
H17	2.8138	4.2410	2.1755	5.2558	1.0951	3.1330	2.5902	4.7633	4.4255	2.5230	3.0772	6.2347	1.7689	5.1803	5.4736	1.7675

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.949	C1	C2	H8	109.108
C1	C2	H9	109.108	C1	C3	C5	112.949
C1	C3	H10	109.108	C1	C3	H11	109.108
C2	C1	C3	113.367	C2	C1	H6	109.264
C2	C1	H7	109.264	C2	C4	H12	111.556
C2	C4	H14	110.946	C2	C4	H15	110.946
C3	C1	H6	109.264	C3	C1	H7	109.264
C3	C5	H13	111.556	C3	C5	H16	110.946
C3	C5	H17	110.946	C4	C2	H8	109.626
C4	C2	H9	109.626	C5	C3	H10	109.626
C5	C3	H11	109.626	H6	C1	H7	106.165
H8	C2	H9	106.198	H10	C3	H11	106.198
H12	C4	H14	107.807	H12	C4	H15	107.807
H13	C5	H16	107.807	H13	C5	H17	107.807
H14	C4	H15	107.610	H16	C5	H17	107.610

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	C	-0.290
3	C	-0.290
4	C	-0.457
5	C	-0.457
6	H	0.142
7	H	0.142
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.150
13	H	0.150
14	H	0.150
15	H	0.150
16	H	0.150
17	H	0.150

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	-0.042	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.246	0.000	0.000
y	0.000	-35.111	0.000
z	0.000	0.000	-34.895

Traceless
	x	y	z
x	0.757	0.000	0.000
y	0.000	-0.541	0.000
z	0.000	0.000	-0.216

Polar
3z²-r²	-0.431
x²-y²	0.865
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	7.347	0.000	0.000
y	0.000	9.208	0.000
z	0.000	0.000	7.494

<r²> (average value of r²) Å²

<r²>	200.920
(<r²>)^1/2	14.175

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)