CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-195.713575
Energy at 298.15K	-195.726566
HF Energy	-195.250266
Nuclear repulsion energy	183.321169

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	2999	39.24
2	A₁	3081	2931	68.70
3	A₁	3079	2929	0.25
4	A₁	3062	2913	4.02
5	A₁	1609	1531	6.78
6	A₁	1597	1519	0.43
7	A₁	1583	1506	0.00
8	A₁	1492	1419	4.33
9	A₁	1425	1355	0.60
10	A₁	1200	1141	1.62
11	A₁	1029	979	0.33
12	A₁	889	846	1.18
13	A₁	404	384	0.00
14	A₁	183	174	0.06
15	A₂	3154	3000	0.00
16	A₂	3113	2961	0.00
17	A₂	1604	1526	0.00
18	A₂	1397	1329	0.00
19	A₂	1339	1274	0.00
20	A₂	1060	1009	0.00
21	A₂	802	763	0.00
22	A₂	260	247	0.00
23	A₂	117	112	0.00
24	B₁	3156	3003	103.33
25	B₁	3128	2976	20.98
26	B₁	3095	2945	0.31
27	B₁	1603	1525	13.29
28	B₁	1394	1326	0.60
29	B₁	1275	1213	0.21
30	B₁	920	875	1.83
31	B₁	755	718	5.55
32	B₁	255	242	0.00
33	B₁	115	109	0.00
34	B₂	3152	2999	23.88
35	B₂	3079	2929	31.12
36	B₂	3075	2925	0.01
37	B₂	1606	1527	2.14
38	B₂	1587	1510	0.38
39	B₂	1493	1420	2.41
40	B₂	1434	1364	1.19
41	B₂	1360	1293	0.39
42	B₂	1097	1044	7.75
43	B₂	1050	998	1.32
44	B₂	922	877	1.62
45	B₂	410	390	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36295.0 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 34527.4 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 MP2/3-21G*

A	B	C
0.55505	0.06369	0.06037

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.319
C2	0.000	1.290	-0.538
C3	0.000	-1.290	-0.538
C4	0.000	2.572	0.335
C5	0.000	-2.572	0.335
H6	0.885	0.000	0.971
H7	-0.885	0.000	0.971
H8	0.885	1.287	-1.188
H9	-0.885	1.287	-1.188
H10	-0.885	-1.287	-1.188
H11	0.885	-1.287	-1.188
H12	0.000	3.473	-0.287
H13	0.000	-3.473	-0.287
H14	-0.888	2.593	0.976
H15	0.888	2.593	0.976
H16	0.888	-2.593	0.976
H17	-0.888	-2.593	0.976

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5492	1.5492	2.5716	2.5716	1.0991	1.0991	2.1706	2.1706	2.1706	2.1706	3.5259	3.5259	2.8188	2.8188	2.8188	2.8188
C2	1.5492		2.5808	1.5503	3.9594	2.1736	2.1736	1.0978	1.0978	2.8015	2.8015	2.1972	4.7703	2.1862	2.1862	4.2620	4.2620
C3	1.5492	2.5808		3.9594	1.5503	2.1736	2.1736	2.8015	2.8015	1.0978	1.0978	4.7703	2.1972	4.2620	4.2620	2.1862	2.1862
C4	2.5716	1.5503	3.9594		5.1432	2.7930	2.7930	2.1800	2.1800	4.2416	4.2416	1.0956	6.0769	1.0958	1.0958	5.2798	5.2798
C5	2.5716	3.9594	1.5503	5.1432		2.7930	2.7930	4.2416	4.2416	2.1800	2.1800	6.0769	1.0956	5.2798	5.2798	1.0958	1.0958
H6	1.0991	2.1736	2.1736	2.7930	2.7930		1.7707	2.5133	3.0739	3.0739	2.5133	3.7987	3.7987	3.1417	2.5933	2.5933	3.1417
H7	1.0991	2.1736	2.1736	2.7930	2.7930	1.7707		3.0739	2.5133	2.5133	3.0739	3.7987	3.7987	2.5933	3.1417	3.1417	2.5933
H8	2.1706	1.0978	2.8015	2.1800	4.2416	2.5133	3.0739		1.7690	3.1233	2.5741	2.5246	4.9249	3.0878	2.5282	4.4432	4.7838
H9	2.1706	1.0978	2.8015	2.1800	4.2416	3.0739	2.5133	1.7690		2.5741	3.1233	2.5246	4.9249	2.5282	3.0878	4.7838	4.4432
H10	2.1706	2.8015	1.0978	4.2416	2.1800	3.0739	2.5133	3.1233	2.5741		1.7690	4.9249	2.5246	4.4432	4.7838	3.0878	2.5282
H11	2.1706	2.8015	1.0978	4.2416	2.1800	2.5133	3.0739	2.5741	3.1233	1.7690		4.9249	2.5246	4.7838	4.4432	2.5282	3.0878
H12	3.5259	2.1972	4.7703	1.0956	6.0769	3.7987	3.7987	2.5246	2.5246	4.9249	4.9249		6.9466	1.7778	1.7778	6.2601	6.2601
H13	3.5259	4.7703	2.1972	6.0769	1.0956	3.7987	3.7987	4.9249	4.9249	2.5246	2.5246	6.9466		6.2601	6.2601	1.7778	1.7778
H14	2.8188	2.1862	4.2620	1.0958	5.2798	3.1417	2.5933	3.0878	2.5282	4.4432	4.7838	1.7778	6.2601		1.7764	5.4823	5.1865
H15	2.8188	2.1862	4.2620	1.0958	5.2798	2.5933	3.1417	2.5282	3.0878	4.7838	4.4432	1.7778	6.2601	1.7764		5.1865	5.4823
H16	2.8188	4.2620	2.1862	5.2798	1.0958	2.5933	3.1417	4.4432	4.7838	3.0878	2.5282	6.2601	1.7778	5.4823	5.1865		1.7764
H17	2.8188	4.2620	2.1862	5.2798	1.0958	3.1417	2.5933	4.7838	4.4432	2.5282	3.0878	6.2601	1.7778	5.1865	5.4823	1.7764

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.136	C1	C2	H8	108.978
C1	C2	H9	108.978	C1	C3	C5	112.136
C1	C3	H10	108.978	C1	C3	H11	108.978
C2	C1	C3	112.806	C2	C1	H6	109.141
C2	C1	H7	109.141	C2	C4	H12	111.122
C2	C4	H14	110.238	C2	C4	H15	110.238
C3	C1	H6	109.141	C3	C1	H7	109.141
C3	C5	H13	111.122	C3	C5	H16	110.238
C3	C5	H17	110.238	C4	C2	H8	109.636
C4	C2	H9	109.636	C5	C3	H10	109.636
C5	C3	H11	109.636	H6	C1	H7	107.323
H8	C2	H9	107.355	H10	C3	H11	107.355
H12	C4	H14	108.434	H12	C4	H15	108.434
H13	C5	H16	108.434	H13	C5	H17	108.434
H14	C4	H15	108.297	H16	C5	H17	108.297

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)