CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-196.273858
Energy at 298.15K	-196.287004
Nuclear repulsion energy	184.531264

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	2942	109.11
2	A₁	3197	2879	37.48
3	A₁	3187	2870	150.04
4	A₁	3178	2862	0.14
5	A₁	1662	1496	13.88
6	A₁	1647	1483	1.25
7	A₁	1644	1481	0.05
8	A₁	1565	1409	5.46
9	A₁	1510	1360	0.00
10	A₁	1271	1144	2.35
11	A₁	1127	1015	0.61
12	A₁	947	853	1.67
13	A₁	423	381	0.00
14	A₁	193	174	0.04
15	A₂	3268	2942	0.00
16	A₂	3223	2902	0.00
17	A₂	1647	1483	0.00
18	A₂	1446	1302	0.00
19	A₂	1388	1250	0.00
20	A₂	1088	979	0.00
21	A₂	841	757	0.00
22	A₂	256	231	0.00
23	A₂	110	99	0.00
24	B₁	3273	2947	286.75
25	B₁	3243	2920	28.60
26	B₁	3209	2890	0.03
27	B₁	1647	1483	19.08
28	B₁	1443	1299	0.70
29	B₁	1335	1202	0.17
30	B₁	954	859	1.74
31	B₁	799	719	5.00
32	B₁	248	223	0.00
33	B₁	117	105	0.00
34	B₂	3266	2941	57.54
35	B₂	3190	2872	33.83
36	B₂	3180	2864	48.15
37	B₂	1653	1489	1.96
38	B₂	1644	1480	2.03
39	B₂	1565	1409	6.01
40	B₂	1539	1385	1.84
41	B₂	1434	1291	0.05
42	B₂	1175	1058	2.84
43	B₂	1133	1020	1.61
44	B₂	995	896	3.22
45	B₂	428	385	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37775.6 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 34013.2 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/SDD

A	B	C
0.57020	0.06413	0.06085

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

Geometric Data calculated at HF/SDD

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.319
C2	0.000	1.284	-0.527
C3	0.000	-1.284	-0.527
C4	0.000	2.563	0.326
C5	0.000	-2.563	0.326
H6	0.871	0.000	0.970
H7	-0.871	0.000	0.970
H8	0.871	1.285	-1.178
H9	-0.871	1.285	-1.178
H10	-0.871	-1.285	-1.178
H11	0.871	-1.285	-1.178
H12	0.000	3.452	-0.296
H13	0.000	-3.452	-0.296
H14	-0.877	2.604	0.965
H15	0.877	2.604	0.965
H16	0.877	-2.604	0.965
H17	-0.877	-2.604	0.965

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5380	1.5380	2.5625	2.5625	1.0879	1.0879	2.1563	2.1563	2.1563	2.1563	3.5060	3.5060	2.8223	2.8223	2.8223	2.8223
C2	1.5380		2.5683	1.5373	3.9403	2.1568	2.1568	1.0871	1.0871	2.7894	2.7894	2.1798	4.7414	2.1767	2.1767	4.2557	4.2557
C3	1.5380	2.5683		3.9403	1.5373	2.1568	2.1568	2.7894	2.7894	1.0871	1.0871	4.7414	2.1798	4.2557	4.2557	2.1767	2.1767
C4	2.5625	1.5373	3.9403		5.1251	2.7822	2.7822	2.1574	2.1574	4.2217	4.2217	1.0853	6.0463	1.0858	1.0858	5.2788	5.2788
C5	2.5625	3.9403	1.5373	5.1251		2.7822	2.7822	4.2217	4.2217	2.1574	2.1574	6.0463	1.0853	5.2788	5.2788	1.0858	1.0858
H6	1.0879	2.1568	2.1568	2.7822	2.7822		1.7429	2.5030	3.0498	3.0498	2.5030	3.7785	3.7785	3.1364	2.6036	2.6036	3.1364
H7	1.0879	2.1568	2.1568	2.7822	2.7822	1.7429		3.0498	2.5030	2.5030	3.0498	3.7785	3.7785	2.6036	3.1364	3.1364	2.6036
H8	2.1563	1.0871	2.7894	2.1574	4.2217	2.5030	3.0498		1.7421	3.1043	2.5694	2.4964	4.8959	3.0640	2.5162	4.4397	4.7715
H9	2.1563	1.0871	2.7894	2.1574	4.2217	3.0498	2.5030	1.7421		2.5694	3.1043	2.4964	4.8959	2.5162	3.0640	4.7715	4.4397
H10	2.1563	2.7894	1.0871	4.2217	2.1574	3.0498	2.5030	3.1043	2.5694		1.7421	4.8959	2.4964	4.4397	4.7715	3.0640	2.5162
H11	2.1563	2.7894	1.0871	4.2217	2.1574	2.5030	3.0498	2.5694	3.1043	1.7421		4.8959	2.4964	4.7715	4.4397	2.5162	3.0640
H12	3.5060	2.1798	4.7414	1.0853	6.0463	3.7785	3.7785	2.4964	2.4964	4.8959	4.8959		6.9033	1.7547	1.7547	6.2471	6.2471
H13	3.5060	4.7414	2.1798	6.0463	1.0853	3.7785	3.7785	4.8959	4.8959	2.4964	2.4964	6.9033		6.2471	6.2471	1.7547	1.7547
H14	2.8223	2.1767	4.2557	1.0858	5.2788	3.1364	2.6036	3.0640	2.5162	4.4397	4.7715	1.7547	6.2471		1.7545	5.4948	5.2072
H15	2.8223	2.1767	4.2557	1.0858	5.2788	2.6036	3.1364	2.5162	3.0640	4.7715	4.4397	1.7547	6.2471	1.7545		5.2072	5.4948
H16	2.8223	4.2557	2.1767	5.2788	1.0858	2.6036	3.1364	4.4397	4.7715	3.0640	2.5162	6.2471	1.7547	5.4948	5.2072		1.7545
H17	2.8223	4.2557	2.1767	5.2788	1.0858	3.1364	2.6036	4.7715	4.4397	2.5162	3.0640	6.2471	1.7547	5.2072	5.4948	1.7545

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.870	C1	C2	H8	109.252
C1	C2	H9	109.252	C1	C3	C5	112.870
C1	C3	H10	109.252	C1	C3	H11	109.252
C2	C1	C3	113.217	C2	C1	H6	109.236
C2	C1	H7	109.236	C2	C4	H12	111.269
C2	C4	H14	110.983	C2	C4	H15	110.983
C3	C1	H6	109.236	C3	C1	H7	109.236
C3	C5	H13	111.269	C3	C5	H16	110.983
C3	C5	H17	110.983	C4	C2	H8	109.383
C4	C2	H9	109.383	C5	C3	H10	109.383
C5	C3	H11	109.383	H6	C1	H7	106.454
H8	C2	H9	106.498	H10	C3	H11	106.498
H12	C4	H14	107.835	H12	C4	H15	107.835
H13	C5	H16	107.835	H13	C5	H17	107.835
H14	C4	H15	107.782	H16	C5	H17	107.782

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.251
2	C	-0.266
3	C	-0.266
4	C	-0.578
5	C	-0.578
6	H	0.146
7	H	0.146
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.179
13	H	0.179
14	H	0.169
15	H	0.169
16	H	0.169
17	H	0.169

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	-0.070	0.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.616	0.000	0.000
y	0.000	-36.323	0.000
z	0.000	0.000	-35.639

Traceless
	x	y	z
x	1.365	0.000	0.000
y	0.000	-1.195	0.000
z	0.000	0.000	-0.170

Polar
3z²-r²	-0.340
x²-y²	1.706
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	6.965	0.000	0.000
y	0.000	8.716	0.000
z	0.000	0.000	7.138

<r²> (average value of r²) Å²

<r²>	202.512
(<r²>)^1/2	14.231

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: HF/SDD

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)