CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-196.564115
Energy at 298.15K	-196.577010
Nuclear repulsion energy	184.614424

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3001	38.78
2	A₁	3064	2931	79.11
3	A₁	3060	2928	2.20
4	A₁	3045	2913	2.03
5	A₁	1567	1499	12.23
6	A₁	1553	1486	1.61
7	A₁	1538	1472	0.01
8	A₁	1453	1391	7.05
9	A₁	1389	1329	0.58
10	A₁	1181	1130	2.30
11	A₁	1046	1000	0.41
12	A₁	886	848	2.15
13	A₁	401	384	0.01
14	A₁	175	167	0.06
15	A₂	3135	2999	0.00
16	A₂	3092	2959	0.00
17	A₂	1560	1493	0.00
18	A₂	1366	1307	0.00
19	A₂	1302	1245	0.00
20	A₂	1035	990	0.00
21	A₂	786	752	0.00
22	A₂	246	235	0.00
23	A₂	115	110	0.00
24	B₁	3138	3002	110.40
25	B₁	3110	2975	14.34
26	B₁	3074	2941	0.14
27	B₁	1560	1492	20.22
28	B₁	1363	1304	0.47
29	B₁	1232	1178	0.65
30	B₁	897	858	3.29
31	B₁	747	715	8.23
32	B₁	240	229	0.00
33	B₁	115	110	0.00
34	B₂	3137	3001	26.21
35	B₂	3060	2927	34.06
36	B₂	3057	2924	0.40
37	B₂	1563	1495	3.81
38	B₂	1542	1475	0.53
39	B₂	1455	1392	6.79
40	B₂	1398	1337	1.83
41	B₂	1326	1269	0.00
42	B₂	1090	1043	6.83
43	B₂	1051	1006	4.83
44	B₂	937	896	3.66
45	B₂	397	380	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35808.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34257.6 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 B1B95/3-21G

A	B	C
0.55825	0.06498	0.06155

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.278	-0.536
C3	0.000	-1.278	-0.536
C4	0.000	2.544	0.333
C5	0.000	-2.544	0.333
H6	0.883	0.000	0.969
H7	-0.883	0.000	0.969
H8	0.883	1.274	-1.187
H9	-0.883	1.274	-1.187
H10	-0.883	-1.274	-1.187
H11	0.883	-1.274	-1.187
H12	0.000	3.449	-0.281
H13	0.000	-3.449	-0.281
H14	-0.886	2.565	0.976
H15	0.886	2.565	0.976
H16	0.886	-2.565	0.976
H17	-0.886	-2.565	0.976

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5358	1.5358	2.5439	2.5439	1.0980	1.0980	2.1594	2.1594	2.1594	2.1594	3.5004	3.5004	2.7930	2.7930	2.7930	2.7930
C2	1.5358		2.5556	1.5355	3.9192	2.1624	2.1624	1.0969	1.0969	2.7780	2.7780	2.1862	4.7337	2.1744	2.1744	4.2237	4.2237
C3	1.5358	2.5556		3.9192	1.5355	2.1624	2.1624	2.7780	2.7780	1.0969	1.0969	4.7337	2.1862	4.2237	4.2237	2.1744	2.1744
C4	2.5439	1.5355	3.9192		5.0877	2.7668	2.7668	2.1682	2.1682	4.2035	4.2035	1.0940	6.0243	1.0949	1.0949	5.2250	5.2250
C5	2.5439	3.9192	1.5355	5.0877		2.7668	2.7668	4.2035	4.2035	2.1682	2.1682	6.0243	1.0940	5.2250	5.2250	1.0949	1.0949
H6	1.0980	2.1624	2.1624	2.7668	2.7668		1.7665	2.5042	3.0642	3.0642	2.5042	3.7734	3.7734	3.1162	2.5652	2.5652	3.1162
H7	1.0980	2.1624	2.1624	2.7668	2.7668	1.7665		3.0642	2.5042	2.5042	3.0642	3.7734	3.7734	2.5652	3.1162	3.1162	2.5652
H8	2.1594	1.0969	2.7780	2.1682	4.2035	2.5042	3.0642		1.7654	3.1006	2.5490	2.5156	4.8899	3.0778	2.5188	4.4070	4.7487
H9	2.1594	1.0969	2.7780	2.1682	4.2035	3.0642	2.5042	1.7654		2.5490	3.1006	2.5156	4.8899	2.5188	3.0778	4.7487	4.4070
H10	2.1594	2.7780	1.0969	4.2035	2.1682	3.0642	2.5042	3.1006	2.5490		1.7654	4.8899	2.5156	4.4070	4.7487	3.0778	2.5188
H11	2.1594	2.7780	1.0969	4.2035	2.1682	2.5042	3.0642	2.5490	3.1006	1.7654		4.8899	2.5156	4.7487	4.4070	2.5188	3.0778
H12	3.5004	2.1862	4.7337	1.0940	6.0243	3.7734	3.7734	2.5156	2.5156	4.8899	4.8899		6.8981	1.7739	1.7739	6.2078	6.2078
H13	3.5004	4.7337	2.1862	6.0243	1.0940	3.7734	3.7734	4.8899	4.8899	2.5156	2.5156	6.8981		6.2078	6.2078	1.7739	1.7739
H14	2.7930	2.1744	4.2237	1.0949	5.2250	3.1162	2.5652	3.0778	2.5188	4.4070	4.7487	1.7739	6.2078		1.7721	5.4279	5.1305
H15	2.7930	2.1744	4.2237	1.0949	5.2250	2.5652	3.1162	2.5188	3.0778	4.7487	4.4070	1.7739	6.2078	1.7721		5.1305	5.4279
H16	2.7930	4.2237	2.1744	5.2250	1.0949	2.5652	3.1162	4.4070	4.7487	3.0778	2.5188	6.2078	1.7739	5.4279	5.1305		1.7721
H17	2.7930	4.2237	2.1744	5.2250	1.0949	3.1162	2.5652	4.7487	4.4070	2.5188	3.0778	6.2078	1.7739	5.1305	5.4279	1.7721

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.841	C1	C2	H8	109.077
C1	C2	H9	109.077	C1	C3	C5	111.841
C1	C3	H10	109.077	C1	C3	H11	109.077
C2	C1	C3	112.606	C2	C1	H6	109.245
C2	C1	H7	109.245	C2	C4	H12	111.376
C2	C4	H14	110.385	C2	C4	H15	110.385
C3	C1	H6	109.245	C3	C1	H7	109.245
C3	C5	H13	111.376	C3	C5	H16	110.385
C3	C5	H17	110.385	C4	C2	H8	109.780
C4	C2	H9	109.780	C5	C3	H10	109.780
C5	C3	H11	109.780	H6	C1	H7	107.104
H8	C2	H9	107.166	H10	C3	H11	107.166
H12	C4	H14	108.271	H12	C4	H15	108.271
H13	C5	H16	108.271	H13	C5	H17	108.271
H14	C4	H15	108.049	H16	C5	H17	108.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.391
2	C	-0.423
3	C	-0.423
4	C	-0.599
5	C	-0.599
6	H	0.201
7	H	0.201
8	H	0.205
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.203
13	H	0.203
14	H	0.202
15	H	0.202
16	H	0.202
17	H	0.202

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	-0.025	0.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.219	0.000	0.000
y	0.000	-35.083	0.000
z	0.000	0.000	-34.859

Traceless
	x	y	z
x	0.752	0.000	0.000
y	0.000	-0.544	0.000
z	0.000	0.000	-0.207

Polar
3z²-r²	-0.414
x²-y²	0.864
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	6.990	0.000	0.000
y	0.000	8.934	0.000
z	0.000	0.000	7.140

<r²> (average value of r²) Å²

<r²>	200.217
(<r²>)^1/2	14.150

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)