CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-197.640894
Energy at 298.15K	-197.653634
HF Energy	-197.640894
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	2999	63.38
2	A₁	2984	2926	40.49
3	A₁	2974	2916	91.35
4	A₁	2956	2898	5.43
5	A₁	1516	1486	3.37
6	A₁	1499	1470	0.34
7	A₁	1487	1458	0.00
8	A₁	1412	1384	1.83
9	A₁	1360	1333	0.21
10	A₁	1150	1128	1.02
11	A₁	1034	1014	0.48
12	A₁	865	848	1.09
13	A₁	394	387	0.00
14	A₁	175	171	0.02
15	A₂	3054	2994	0.00
16	A₂	3000	2941	0.00
17	A₂	1502	1473	0.00
18	A₂	1327	1301	0.00
19	A₂	1260	1236	0.00
20	A₂	990	971	0.00
21	A₂	762	747	0.00
22	A₂	248	243	0.00
23	A₂	106	104	0.00
24	B₁	3056	2996	150.01
25	B₁	3018	2959	58.61
26	B₁	2983	2925	0.14
27	B₁	1501	1472	11.28
28	B₁	1321	1295	0.56
29	B₁	1198	1175	0.12
30	B₁	864	847	1.49
31	B₁	728	714	4.26
32	B₁	238	233	0.00
33	B₁	113	111	0.00
34	B₂	3058	2999	38.65
35	B₂	2983	2924	56.82
36	B₂	2966	2908	0.01
37	B₂	1508	1479	1.02
38	B₂	1489	1460	0.60
39	B₂	1409	1382	0.07
40	B₂	1393	1366	2.07
41	B₂	1282	1257	7.43
42	B₂	1064	1043	1.10
43	B₂	1030	1009	1.56
44	B₂	918	900	2.32
45	B₂	393	386	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34813.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 34130.8 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 B97D3/6-31G*

A	B	C
0.56319	0.06410	0.06082

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.285	-0.526
C3	0.000	-1.285	-0.526
C4	0.000	2.561	0.326
C5	0.000	-2.561	0.326
H6	0.882	0.000	0.981
H7	-0.882	0.000	0.981
H8	0.882	1.283	-1.189
H9	-0.882	1.283	-1.189
H10	-0.882	-1.283	-1.189
H11	0.882	-1.283	-1.189
H12	0.000	3.465	-0.301
H13	0.000	-3.465	-0.301
H14	-0.888	2.602	0.976
H15	0.888	2.602	0.976
H16	0.888	-2.602	0.976
H17	-0.888	-2.602	0.976

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5360	1.5360	2.5610	2.5610	1.1044	1.1044	2.1655	2.1655	2.1655	2.1655	3.5195	3.5195	2.8270	2.8270	2.8270	2.8270
C2	1.5360		2.5690	1.5347	3.9387	2.1675	2.1675	1.1034	1.1034	2.7944	2.7944	2.1920	4.7548	2.1860	2.1860	4.2598	4.2598
C3	1.5360	2.5690		3.9387	1.5347	2.1675	2.1675	2.7944	2.7944	1.1034	1.1034	4.7548	2.1920	4.2598	4.2598	2.1860	2.1860
C4	2.5610	1.5347	3.9387		5.1219	2.7866	2.7866	2.1697	2.1697	4.2247	4.2247	1.1002	6.0584	1.1011	1.1011	5.2785	5.2785
C5	2.5610	3.9387	1.5347	5.1219		2.7866	2.7866	4.2247	4.2247	2.1697	2.1697	6.0584	1.1002	5.2785	5.2785	1.1011	1.1011
H6	1.1044	2.1675	2.1675	2.7866	2.7866		1.7642	2.5207	3.0766	3.0766	2.5207	3.7982	3.7982	3.1467	2.6016	2.6016	3.1467
H7	1.1044	2.1675	2.1675	2.7866	2.7866	1.7642		3.0766	2.5207	2.5207	3.0766	3.7982	3.7982	2.6016	3.1467	3.1467	2.6016
H8	2.1655	1.1034	2.7944	2.1697	4.2247	2.5207	3.0766		1.7638	3.1134	2.5656	2.5156	4.9100	3.0918	2.5349	4.4469	4.7862
H9	2.1655	1.1034	2.7944	2.1697	4.2247	3.0766	2.5207	1.7638		2.5656	3.1134	2.5156	4.9100	2.5349	3.0918	4.7862	4.4469
H10	2.1655	2.7944	1.1034	4.2247	2.1697	3.0766	2.5207	3.1134	2.5656		1.7638	4.9100	2.5156	4.4469	4.7862	3.0918	2.5349
H11	2.1655	2.7944	1.1034	4.2247	2.1697	2.5207	3.0766	2.5656	3.1134	1.7638		4.9100	2.5156	4.7862	4.4469	2.5349	3.0918
H12	3.5195	2.1920	4.7548	1.1002	6.0584	3.7982	3.7982	2.5156	2.5156	4.9100	4.9100		6.9299	1.7788	1.7788	6.2627	6.2627
H13	3.5195	4.7548	2.1920	6.0584	1.1002	3.7982	3.7982	4.9100	4.9100	2.5156	2.5156	6.9299		6.2627	6.2627	1.7788	1.7788
H14	2.8270	2.1860	4.2598	1.1011	5.2785	3.1467	2.6016	3.0918	2.5349	4.4469	4.7862	1.7788	6.2627		1.7763	5.4979	5.2031
H15	2.8270	2.1860	4.2598	1.1011	5.2785	2.6016	3.1467	2.5349	3.0918	4.7862	4.4469	1.7788	6.2627	1.7763		5.2031	5.4979
H16	2.8270	4.2598	2.1860	5.2785	1.1011	2.6016	3.1467	4.4469	4.7862	3.0918	2.5349	6.2627	1.7788	5.4979	5.2031		1.7763
H17	2.8270	4.2598	2.1860	5.2785	1.1011	3.1467	2.6016	4.7862	4.4469	2.5349	3.0918	6.2627	1.7788	5.2031	5.4979	1.7763

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.068	C1	C2	H8	109.163
C1	C2	H9	109.163	C1	C3	C5	113.068
C1	C3	H10	109.163	C1	C3	H11	109.163
C2	C1	C3	113.522	C2	C1	H6	109.244
C2	C1	H7	109.244	C2	C4	H12	111.492
C2	C4	H14	111.014	C2	C4	H15	111.014
C3	C1	H6	109.244	C3	C1	H7	109.244
C3	C5	H13	111.492	C3	C5	H16	111.014
C3	C5	H17	111.014	C4	C2	H8	109.524
C4	C2	H9	109.524	C5	C3	H10	109.524
C5	C3	H11	109.524	H6	C1	H7	106.073
H8	C2	H9	106.162	H10	C3	H11	106.162
H12	C4	H14	107.795	H12	C4	H15	107.795
H13	C5	H16	107.795	H13	C5	H17	107.795
H14	C4	H15	107.558	H16	C5	H17	107.558

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.249
2	C	-0.258
3	C	-0.258
4	C	-0.454
5	C	-0.454
6	H	0.130
7	H	0.130
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.146
13	H	0.146
14	H	0.145
15	H	0.145
16	H	0.145
17	H	0.145

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	-0.053	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.074	0.000	0.000
y	0.000	-35.406	0.000
z	0.000	0.000	-34.859

Traceless
	x	y	z
x	1.058	0.000	0.000
y	0.000	-0.939	0.000
z	0.000	0.000	-0.119

Polar
3z²-r²	-0.238
x²-y²	1.332
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	7.497	0.000	0.000
y	0.000	9.746	0.000
z	0.000	0.000	7.722

<r²> (average value of r²) Å²

<r²>	202.478
(<r²>)^1/2	14.229

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)