CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-197.781465
Energy at 298.15K	-197.794338
HF Energy	-197.781465
Nuclear repulsion energy	185.362975

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2980	46.89
2	A₁	3040	2908	28.04
3	A₁	3039	2907	82.34
4	A₁	3021	2889	8.66
5	A₁	1508	1442	10.95
6	A₁	1492	1427	0.49
7	A₁	1485	1420	0.03
8	A₁	1422	1360	3.76
9	A₁	1384	1324	0.02
10	A₁	1175	1124	1.07
11	A₁	1063	1017	0.58
12	A₁	883	845	1.12
13	A₁	407	389	0.00
14	A₁	188	180	0.00
15	A₂	3109	2975	0.00
16	A₂	3066	2933	0.00
17	A₂	1507	1442	0.00
18	A₂	1349	1291	0.00
19	A₂	1279	1223	0.00
20	A₂	1011	967	0.00
21	A₂	766	732	0.00
22	A₂	250	239	0.00
23	A₂	79	76	0.00
24	B₁	3111	2976	119.98
25	B₁	3080	2946	39.48
26	B₁	3046	2914	0.80
27	B₁	1506	1441	15.81
28	B₁	1342	1284	0.55
29	B₁	1212	1160	0.09
30	B₁	879	840	1.20
31	B₁	722	691	4.12
32	B₁	229	220	0.01
33	B₁	133	127	0.01
34	B₂	3115	2980	30.57
35	B₂	3039	2907	43.70
36	B₂	3033	2902	0.36
37	B₂	1500	1435	1.80
38	B₂	1485	1421	1.05
39	B₂	1426	1364	1.43
40	B₂	1417	1355	2.94
41	B₂	1308	1251	1.05
42	B₂	1095	1047	0.85
43	B₂	1052	1006	1.17
44	B₂	939	898	2.57
45	B₂	408	390	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35355.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 33821.2 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.57131	0.06516	0.06181

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.313
C2	0.000	1.273	-0.524
C3	0.000	-1.273	-0.524
C4	0.000	2.538	0.325
C5	0.000	-2.538	0.325
H6	0.875	0.000	0.970
H7	-0.875	0.000	0.970
H8	0.875	1.272	-1.180
H9	-0.875	1.272	-1.180
H10	-0.875	-1.272	-1.180
H11	0.875	-1.272	-1.180
H12	0.000	3.435	-0.295
H13	0.000	-3.435	-0.295
H14	-0.881	2.576	0.968
H15	0.881	2.576	0.968
H16	0.881	-2.576	0.968
H17	-0.881	-2.576	0.968

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5239	1.5239	2.5385	2.5385	1.0945	1.0945	2.1477	2.1477	2.1477	2.1477	3.4883	3.4883	2.8000	2.8000	2.8000	2.8000
C2	1.5239		2.5463	1.5239	3.9051	2.1496	2.1496	1.0932	1.0932	2.7701	2.7701	2.1737	4.7135	2.1680	2.1680	4.2212	4.2212
C3	1.5239	2.5463		3.9051	1.5239	2.1496	2.1496	2.7701	2.7701	1.0932	1.0932	4.7135	2.1737	4.2212	4.2212	2.1680	2.1680
C4	2.5385	1.5239	3.9051		5.0769	2.7616	2.7616	2.1525	2.1525	4.1893	4.1893	1.0903	6.0054	1.0913	1.0913	5.2293	5.2293
C5	2.5385	3.9051	1.5239	5.0769		2.7616	2.7616	4.1893	4.1893	2.1525	2.1525	6.0054	1.0903	5.2293	5.2293	1.0913	1.0913
H6	1.0945	2.1496	2.1496	2.7616	2.7616		1.7508	2.4981	3.0503	3.0503	2.4981	3.7638	3.7638	3.1176	2.5758	2.5758	3.1176
H7	1.0945	2.1496	2.1496	2.7616	2.7616	1.7508		3.0503	2.4981	2.4981	3.0503	3.7638	3.7638	2.5758	3.1176	3.1176	2.5758
H8	2.1477	1.0932	2.7701	2.1525	4.1893	2.4981	3.0503		1.7498	3.0879	2.5443	2.4948	4.8685	3.0653	2.5126	4.4068	4.7437
H9	2.1477	1.0932	2.7701	2.1525	4.1893	3.0503	2.4981	1.7498		2.5443	3.0879	2.4948	4.8685	2.5126	3.0653	4.7437	4.4068
H10	2.1477	2.7701	1.0932	4.1893	2.1525	3.0503	2.4981	3.0879	2.5443		1.7498	4.8685	2.4948	4.4068	4.7437	3.0653	2.5126
H11	2.1477	2.7701	1.0932	4.1893	2.1525	2.4981	3.0503	2.5443	3.0879	1.7498		4.8685	2.4948	4.7437	4.4068	2.5126	3.0653
H12	3.4883	2.1737	4.7135	1.0903	6.0054	3.7638	3.7638	2.4948	2.4948	4.8685	4.8685		6.8696	1.7638	1.7638	6.2049	6.2049
H13	3.4883	4.7135	2.1737	6.0054	1.0903	3.7638	3.7638	4.8685	4.8685	2.4948	2.4948	6.8696		6.2049	6.2049	1.7638	1.7638
H14	2.8000	2.1680	4.2212	1.0913	5.2293	3.1176	2.5758	3.0653	2.5126	4.4068	4.7437	1.7638	6.2049		1.7619	5.4446	5.1517
H15	2.8000	2.1680	4.2212	1.0913	5.2293	2.5758	3.1176	2.5126	3.0653	4.7437	4.4068	1.7638	6.2049	1.7619		5.1517	5.4446
H16	2.8000	4.2212	2.1680	5.2293	1.0913	2.5758	3.1176	4.4068	4.7437	3.0653	2.5126	6.2049	1.7638	5.4446	5.1517		1.7619
H17	2.8000	4.2212	2.1680	5.2293	1.0913	3.1176	2.5758	4.7437	4.4068	2.5126	3.0653	6.2049	1.7638	5.1517	5.4446	1.7619

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.790	C1	C2	H8	109.190
C1	C2	H9	109.190	C1	C3	C5	112.790
C1	C3	H10	109.190	C1	C3	H11	109.190
C2	C1	C3	113.324	C2	C1	H6	109.263
C2	C1	H7	109.263	C2	C4	H12	111.428
C2	C4	H14	110.909	C2	C4	H15	110.909
C3	C1	H6	109.263	C3	C1	H7	109.263
C3	C5	H13	111.428	C3	C5	H16	110.909
C3	C5	H17	110.909	C4	C2	H8	109.569
C4	C2	H9	109.569	C5	C3	H10	109.569
C5	C3	H11	109.569	H6	C1	H7	106.218
H8	C2	H9	106.323	H10	C3	H11	106.323
H12	C4	H14	107.896	H12	C4	H15	107.896
H13	C5	H16	107.896	H13	C5	H17	107.896
H14	C4	H15	107.647	H16	C5	H17	107.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.396
3	C	-0.396
4	C	-1.040
5	C	-1.040
6	H	0.268
7	H	0.268
8	H	0.245
9	H	0.245
10	H	0.245
11	H	0.245
12	H	0.249
13	H	0.249
14	H	0.270
15	H	0.270
16	H	0.270
17	H	0.270

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	-0.089	0.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.329	0.000	0.000
y	0.000	-35.904	0.000
z	0.000	0.000	-35.463

Traceless
	x	y	z
x	1.355	0.000	0.000
y	0.000	-1.008	0.000
z	0.000	0.000	-0.347

Polar
3z²-r²	-0.694
x²-y²	1.576
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	8.522	0.000	0.000
y	0.000	11.265	0.000
z	0.000	0.000	9.130

<r²> (average value of r²) Å²

<r²>	199.828
(<r²>)^1/2	14.136

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: wB97X-D/aug-cc-pVTZ

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: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)