CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-196.398123
Energy at 298.15K	-196.411287
HF Energy	-196.398123
Nuclear repulsion energy	185.361850

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	2925	86.92
2	A₁	3160	2871	0.44
3	A₁	3156	2868	131.59
4	A₁	3141	2854	6.42
5	A₁	1634	1485	7.15
6	A₁	1616	1469	0.62
7	A₁	1611	1463	0.24
8	A₁	1542	1401	2.55
9	A₁	1489	1353	0.03
10	A₁	1254	1139	0.86
11	A₁	1102	1001	0.36
12	A₁	935	849	0.48
13	A₁	421	383	0.00
14	A₁	192	174	0.00
15	A₂	3216	2922	0.00
16	A₂	3171	2881	0.00
17	A₂	1617	1469	0.00
18	A₂	1439	1308	0.00
19	A₂	1372	1247	0.00
20	A₂	1067	969	0.00
21	A₂	821	746	0.00
22	A₂	266	241	0.00
23	A₂	109	99	0.00
24	B₁	3220	2926	222.59
25	B₁	3190	2898	25.70
26	B₁	3157	2868	0.12
27	B₁	1616	1469	12.84
28	B₁	1433	1302	0.90
29	B₁	1312	1192	0.00
30	B₁	932	847	0.54
31	B₁	782	710	2.10
32	B₁	256	232	0.00
33	B₁	119	109	0.00
34	B₂	3218	2924	46.54
35	B₂	3157	2869	50.04
36	B₂	3147	2860	5.69
37	B₂	1626	1477	0.83
38	B₂	1610	1463	1.02
39	B₂	1543	1402	2.24
40	B₂	1534	1394	0.06
41	B₂	1402	1274	4.03
42	B₂	1143	1038	0.73
43	B₂	1112	1010	0.19
44	B₂	981	891	1.56
45	B₂	425	386	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37231.4 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 33828.4 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 HF/TZVP

A	B	C
0.57595	0.06481	0.06152

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

Geometric Data calculated at HF/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.277	-0.522
C3	0.000	-1.277	-0.522
C4	0.000	2.548	0.323
C5	0.000	-2.548	0.323
H6	0.871	0.000	0.969
H7	-0.871	0.000	0.969
H8	0.870	1.278	-1.174
H9	-0.870	1.278	-1.174
H10	-0.870	-1.278	-1.174
H11	0.870	-1.278	-1.174
H12	0.000	3.435	-0.301
H13	0.000	-3.435	-0.301
H14	-0.877	2.593	0.962
H15	0.877	2.593	0.962
H16	0.877	-2.593	0.962
H17	-0.877	-2.593	0.962

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5271	1.5271	2.5481	2.5481	1.0883	1.0883	2.1470	2.1470	2.1470	2.1470	3.4903	3.4903	2.8124	2.8124	2.8124	2.8124
C2	1.5271		2.5539	1.5262	3.9172	2.1472	2.1472	1.0873	1.0873	2.7768	2.7768	2.1696	4.7174	2.1684	2.1684	4.2363	4.2363
C3	1.5271	2.5539		3.9172	1.5262	2.1472	2.1472	2.7768	2.7768	1.0873	1.0873	4.7174	2.1696	4.2363	4.2363	2.1684	2.1684
C4	2.5481	1.5262	3.9172		5.0961	2.7690	2.7690	2.1471	2.1471	4.1997	4.1997	1.0849	6.0159	1.0858	1.0858	5.2542	5.2542
C5	2.5481	3.9172	1.5262	5.0961		2.7690	2.7690	4.1997	4.1997	2.1471	2.1471	6.0159	1.0849	5.2542	5.2542	1.0858	1.0858
H6	1.0883	2.1472	2.1472	2.7690	2.7690		1.7411	2.4949	3.0421	3.0421	2.4949	3.7647	3.7647	3.1267	2.5930	2.5930	3.1267
H7	1.0883	2.1472	2.1472	2.7690	2.7690	1.7411		3.0421	2.4949	2.4949	3.0421	3.7647	3.7647	2.5930	3.1267	3.1267	2.5930
H8	2.1470	1.0873	2.7768	2.1471	4.1997	2.4949	3.0421		1.7402	3.0924	2.5563	2.4843	4.8719	3.0564	2.5081	4.4213	4.7538
H9	2.1470	1.0873	2.7768	2.1471	4.1997	3.0421	2.4949	1.7402		2.5563	3.0924	2.4843	4.8719	2.5081	3.0564	4.7538	4.4213
H10	2.1470	2.7768	1.0873	4.1997	2.1471	3.0421	2.4949	3.0924	2.5563		1.7402	4.8719	2.4843	4.4213	4.7538	3.0564	2.5081
H11	2.1470	2.7768	1.0873	4.1997	2.1471	2.4949	3.0421	2.5563	3.0924	1.7402		4.8719	2.4843	4.7538	4.4213	2.5081	3.0564
H12	3.4903	2.1696	4.7174	1.0849	6.0159	3.7647	3.7647	2.4843	2.4843	4.8719	4.8719		6.8707	1.7534	1.7534	6.2213	6.2213
H13	3.4903	4.7174	2.1696	6.0159	1.0849	3.7647	3.7647	4.8719	4.8719	2.4843	2.4843	6.8707		6.2213	6.2213	1.7534	1.7534
H14	2.8124	2.1684	4.2363	1.0858	5.2542	3.1267	2.5930	3.0564	2.5081	4.4213	4.7538	1.7534	6.2213		1.7532	5.4743	5.1859
H15	2.8124	2.1684	4.2363	1.0858	5.2542	2.5930	3.1267	2.5081	3.0564	4.7538	4.4213	1.7534	6.2213	1.7532		5.1859	5.4743
H16	2.8124	4.2363	2.1684	5.2542	1.0858	2.5930	3.1267	4.4213	4.7538	3.0564	2.5081	6.2213	1.7534	5.4743	5.1859		1.7532
H17	2.8124	4.2363	2.1684	5.2542	1.0858	3.1267	2.5930	4.7538	4.4213	2.5081	3.0564	6.2213	1.7534	5.1859	5.4743	1.7532

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.131	C1	C2	H8	109.257
C1	C2	H9	109.257	C1	C3	C5	113.131
C1	C3	H10	109.257	C1	C3	H11	109.257
C2	C1	C3	113.479	C2	C1	H6	109.216
C2	C1	H7	109.216	C2	C4	H12	111.258
C2	C4	H14	111.115	C2	C4	H15	111.115
C3	C1	H6	109.216	C3	C1	H7	109.216
C3	C5	H13	111.258	C3	C5	H16	111.115
C3	C5	H17	111.115	C4	C2	H8	109.331
C4	C2	H9	109.331	C5	C3	H10	109.331
C5	C3	H11	109.331	H6	C1	H7	106.244
H8	C2	H9	106.306	H10	C3	H11	106.306
H12	C4	H14	107.752	H12	C4	H15	107.752
H13	C5	H16	107.752	H13	C5	H17	107.752
H14	C4	H15	107.682	H16	C5	H17	107.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.126
2	C	-0.079
3	C	-0.079
4	C	-0.262
5	C	-0.262
6	H	0.055
7	H	0.055
8	H	0.059
9	H	0.059
10	H	0.059
11	H	0.059
12	H	0.089
13	H	0.089
14	H	0.071
15	H	0.071
16	H	0.071
17	H	0.071

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	-0.084	0.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.678	0.000	0.000
y	0.000	-36.359	0.000
z	0.000	0.000	-35.783

Traceless
	x	y	z
x	1.393	0.000	0.000
y	0.000	-1.128	0.000
z	0.000	0.000	-0.265

Polar
3z²-r²	-0.529
x²-y²	1.680
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	7.851	0.000	0.000
y	0.000	9.869	0.000
z	0.000	0.000	8.120

<r²> (average value of r²) Å²

<r²>	200.757
(<r²>)^1/2	14.169

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: HF/TZVP

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: HF/TZVP

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)