CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-196.408705
Energy at 298.15K	-196.421865
HF Energy	-196.408705
Nuclear repulsion energy	185.486548

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	2911	82.80
2	A₁	3154	2859	11.79
3	A₁	3149	2854	117.96
4	A₁	3133	2840	7.15
5	A₁	1631	1478	6.75
6	A₁	1613	1462	0.58
7	A₁	1606	1456	0.20
8	A₁	1539	1395	2.54
9	A₁	1489	1350	0.04
10	A₁	1254	1136	0.82
11	A₁	1103	1000	0.31
12	A₁	934	846	0.55
13	A₁	421	382	0.00
14	A₁	191	173	0.00
15	A₂	3208	2908	0.00
16	A₂	3161	2865	0.00
17	A₂	1615	1463	0.00
18	A₂	1439	1304	0.00
19	A₂	1372	1243	0.00
20	A₂	1065	966	0.00
21	A₂	819	742	0.00
22	A₂	268	243	0.00
23	A₂	112	101	0.00
24	B₁	3213	2912	211.76
25	B₁	3181	2883	27.34
26	B₁	3146	2852	0.11
27	B₁	1614	1463	12.28
28	B₁	1432	1298	0.75
29	B₁	1311	1189	0.00
30	B₁	929	842	0.57
31	B₁	780	707	2.57
32	B₁	257	233	0.00
33	B₁	121	110	0.00
34	B₂	3211	2911	46.92
35	B₂	3152	2857	51.47
36	B₂	3139	2846	3.67
37	B₂	1622	1471	0.91
38	B₂	1606	1456	0.79
39	B₂	1540	1396	2.00
40	B₂	1533	1389	0.20
41	B₂	1402	1271	4.07
42	B₂	1143	1036	0.69
43	B₂	1112	1008	0.20
44	B₂	981	889	1.60
45	B₂	424	384	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37168.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33689.3 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/Def2TZVPP

A	B	C
0.57721	0.06487	0.06158

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.276	-0.521
C3	0.000	-1.276	-0.521
C4	0.000	2.546	0.323
C5	0.000	-2.546	0.323
H6	0.870	0.000	0.968
H7	-0.870	0.000	0.968
H8	0.869	1.277	-1.173
H9	-0.869	1.277	-1.173
H10	-0.869	-1.277	-1.173
H11	0.869	-1.277	-1.173
H12	0.000	3.432	-0.301
H13	0.000	-3.432	-0.301
H14	-0.876	2.590	0.961
H15	0.876	2.590	0.961
H16	0.876	-2.590	0.961
H17	-0.876	-2.590	0.961

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5255	1.5255	2.5456	2.5456	1.0874	1.0874	2.1449	2.1449	2.1449	2.1449	3.4871	3.4871	2.8095	2.8095	2.8095	2.8095
C2	1.5255		2.5515	1.5247	3.9134	2.1451	2.1451	1.0863	1.0863	2.7743	2.7743	2.1677	4.7132	2.1662	2.1662	4.2320	4.2320
C3	1.5255	2.5515		3.9134	1.5247	2.1451	2.1451	2.7743	2.7743	1.0863	1.0863	4.7132	2.1677	4.2320	4.2320	2.1662	2.1662
C4	2.5456	1.5247	3.9134		5.0913	2.7664	2.7664	2.1451	2.1451	4.1957	4.1957	1.0839	6.0103	1.0847	1.0847	5.2489	5.2489
C5	2.5456	3.9134	1.5247	5.0913		2.7664	2.7664	4.1957	4.1957	2.1451	2.1451	6.0103	1.0839	5.2489	5.2489	1.0847	1.0847
H6	1.0874	2.1451	2.1451	2.7664	2.7664		1.7395	2.4927	3.0393	3.0393	2.4927	3.7612	3.7612	3.1234	2.5902	2.5902	3.1234
H7	1.0874	2.1451	2.1451	2.7664	2.7664	1.7395		3.0393	2.4927	2.4927	3.0393	3.7612	3.7612	2.5902	3.1234	3.1234	2.5902
H8	2.1449	1.0863	2.7743	2.1451	4.1957	2.4927	3.0393		1.7384	3.0895	2.5540	2.4822	4.8675	3.0534	2.5057	4.4169	4.7491
H9	2.1449	1.0863	2.7743	2.1451	4.1957	3.0393	2.4927	1.7384		2.5540	3.0895	2.4822	4.8675	2.5057	3.0534	4.7491	4.4169
H10	2.1449	2.7743	1.0863	4.1957	2.1451	3.0393	2.4927	3.0895	2.5540		1.7384	4.8675	2.4822	4.4169	4.7491	3.0534	2.5057
H11	2.1449	2.7743	1.0863	4.1957	2.1451	2.4927	3.0393	2.5540	3.0895	1.7384		4.8675	2.4822	4.7491	4.4169	2.5057	3.0534
H12	3.4871	2.1677	4.7132	1.0839	6.0103	3.7612	3.7612	2.4822	2.4822	4.8675	4.8675		6.8645	1.7517	1.7517	6.2153	6.2153
H13	3.4871	4.7132	2.1677	6.0103	1.0839	3.7612	3.7612	4.8675	4.8675	2.4822	2.4822	6.8645		6.2153	6.2153	1.7517	1.7517
H14	2.8095	2.1662	4.2320	1.0847	5.2489	3.1234	2.5902	3.0534	2.5057	4.4169	4.7491	1.7517	6.2153		1.7515	5.4685	5.1804
H15	2.8095	2.1662	4.2320	1.0847	5.2489	2.5902	3.1234	2.5057	3.0534	4.7491	4.4169	1.7517	6.2153	1.7515		5.1804	5.4685
H16	2.8095	4.2320	2.1662	5.2489	1.0847	2.5902	3.1234	4.4169	4.7491	3.0534	2.5057	6.2153	1.7517	5.4685	5.1804		1.7515
H17	2.8095	4.2320	2.1662	5.2489	1.0847	3.1234	2.5902	4.7491	4.4169	2.5057	3.0534	6.2153	1.7517	5.1804	5.4685	1.7515

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.144	C1	C2	H8	109.258
C1	C2	H9	109.258	C1	C3	C5	113.144
C1	C3	H10	109.258	C1	C3	H11	109.258
C2	C1	C3	113.497	C2	C1	H6	109.215
C2	C1	H7	109.215	C2	C4	H12	111.283
C2	C4	H14	111.102	C2	C4	H15	111.102
C3	C1	H6	109.215	C3	C1	H7	109.215
C3	C5	H13	111.283	C3	C5	H16	111.102
C3	C5	H17	111.102	C4	C2	H8	109.331
C4	C2	H9	109.331	C5	C3	H10	109.331
C5	C3	H11	109.331	H6	C1	H7	106.229
H8	C2	H9	106.288	H10	C3	H11	106.288
H12	C4	H14	107.757	H12	C4	H15	107.757
H13	C5	H16	107.757	H13	C5	H17	107.757
H14	C4	H15	107.672	H16	C5	H17	107.672

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.054
2	C	-0.022
3	C	-0.022
4	C	-0.183
5	C	-0.183
6	H	0.027
7	H	0.027
8	H	0.026
9	H	0.026
10	H	0.026
11	H	0.026
12	H	0.060
13	H	0.060
14	H	0.046
15	H	0.046
16	H	0.046
17	H	0.046

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	-0.088	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.598	0.000	0.000
y	0.000	-36.424	0.000
z	0.000	0.000	-35.723

Traceless
	x	y	z
x	1.475	0.000	0.000
y	0.000	-1.263	0.000
z	0.000	0.000	-0.212

Polar
3z²-r²	-0.425
x²-y²	1.825
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	7.962	0.000	0.000
y	0.000	10.333	0.000
z	0.000	0.000	8.350

<r²> (average value of r²) Å²

<r²>	200.553
(<r²>)^1/2	14.162

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: HF/Def2TZVPP

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)