CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-197.089519
Energy at 298.15K	-197.102499
HF Energy	-196.351456
Nuclear repulsion energy	185.317087

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3014	39.88
2	A₁	3123	2925	23.79
3	A₁	3119	2921	63.55
4	A₁	3099	2902	7.92
5	A₁	1570	1470	3.96
6	A₁	1555	1457	0.02
7	A₁	1542	1444	0.01
8	A₁	1467	1374	2.41
9	A₁	1409	1320	0.12
10	A₁	1202	1126	0.72
11	A₁	1093	1023	0.61
12	A₁	905	847	0.85
13	A₁	408	382	0.00
14	A₁	182	170	0.01
15	A₂	3217	3013	0.00
16	A₂	3164	2963	0.00
17	A₂	1561	1462	0.00
18	A₂	1370	1283	0.00
19	A₂	1310	1227	0.00
20	A₂	1019	955	0.00
21	A₂	784	735	0.00
22	A₂	266	250	0.00
23	A₂	110	103	0.00
24	B₁	3218	3013	87.99
25	B₁	3177	2975	53.26
26	B₁	3145	2945	0.96
27	B₁	1560	1461	10.87
28	B₁	1366	1280	0.81
29	B₁	1254	1174	0.02
30	B₁	891	834	0.93
31	B₁	747	700	3.00
32	B₁	257	241	0.00
33	B₁	117	110	0.00
34	B₂	3219	3014	24.70
35	B₂	3123	2924	37.69
36	B₂	3114	2916	0.00
37	B₂	1565	1466	1.21
38	B₂	1545	1447	0.47
39	B₂	1463	1370	0.90
40	B₂	1454	1362	1.16
41	B₂	1323	1239	3.85
42	B₂	1123	1051	0.36
43	B₂	1078	1010	1.72
44	B₂	962	901	2.23
45	B₂	404	379	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36399.4 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 34088.0 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 MP2/6-31G**

A	B	C
0.57152	0.06507	0.06174

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.313
C2	0.000	1.275	-0.524
C3	0.000	-1.275	-0.524
C4	0.000	2.542	0.325
C5	0.000	-2.542	0.325
H6	0.876	0.000	0.970
H7	-0.876	0.000	0.970
H8	0.875	1.273	-1.179
H9	-0.875	1.273	-1.179
H10	-0.875	-1.273	-1.179
H11	0.875	-1.273	-1.179
H12	0.000	3.439	-0.294
H13	0.000	-3.439	-0.294
H14	-0.881	2.578	0.967
H15	0.881	2.578	0.967
H16	0.881	-2.578	0.967
H17	-0.881	-2.578	0.967

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	2.5422	2.5422	1.0947	1.0947	2.1479	2.1479	2.1479	2.1479	3.4917	3.4917	2.8016	2.8016	2.8016	2.8016
C2	1.5255		2.5509	1.5248	3.9108	2.1505	2.1505	1.0932	1.0932	2.7733	2.7733	2.1752	4.7195	2.1666	2.1666	4.2245	4.2245
C3	1.5255	2.5509		3.9108	1.5248	2.1505	2.1505	2.7733	2.7733	1.0932	1.0932	4.7195	2.1752	4.2245	4.2245	2.1666	2.1666
C4	2.5422	1.5248	3.9108		5.0843	2.7650	2.7650	2.1537	2.1537	4.1935	4.1935	1.0896	6.0126	1.0902	1.0902	5.2348	5.2348
C5	2.5422	3.9108	1.5248	5.0843		2.7650	2.7650	4.1935	4.1935	2.1537	2.1537	6.0126	1.0896	5.2348	5.2348	1.0902	1.0902
H6	1.0947	2.1505	2.1505	2.7650	2.7650		1.7515	2.4978	3.0503	3.0503	2.4978	3.7668	3.7668	3.1194	2.5780	2.5780	3.1194
H7	1.0947	2.1505	2.1505	2.7650	2.7650	1.7515		3.0503	2.4978	2.4978	3.0503	3.7668	3.7668	2.5780	3.1194	3.1194	2.5780
H8	2.1479	1.0932	2.7733	2.1537	4.1935	2.4978	3.0503		1.7500	3.0899	2.5465	2.4974	4.8733	3.0642	2.5115	4.4087	4.7454
H9	2.1479	1.0932	2.7733	2.1537	4.1935	3.0503	2.4978	1.7500		2.5465	3.0899	2.4974	4.8733	2.5115	3.0642	4.7454	4.4087
H10	2.1479	2.7733	1.0932	4.1935	2.1537	3.0503	2.4978	3.0899	2.5465		1.7500	4.8733	2.4974	4.4087	4.7454	3.0642	2.5115
H11	2.1479	2.7733	1.0932	4.1935	2.1537	2.4978	3.0503	2.5465	3.0899	1.7500		4.8733	2.4974	4.7454	4.4087	2.5115	3.0642
H12	3.4917	2.1752	4.7195	1.0896	6.0126	3.7668	3.7668	2.4974	2.4974	4.8733	4.8733		6.8770	1.7625	1.7625	6.2100	6.2100
H13	3.4917	4.7195	2.1752	6.0126	1.0896	3.7668	3.7668	4.8733	4.8733	2.4974	2.4974	6.8770		6.2100	6.2100	1.7625	1.7625
H14	2.8016	2.1666	4.2245	1.0902	5.2348	3.1194	2.5780	3.0642	2.5115	4.4087	4.7454	1.7625	6.2100		1.7611	5.4485	5.1560
H15	2.8016	2.1666	4.2245	1.0902	5.2348	2.5780	3.1194	2.5115	3.0642	4.7454	4.4087	1.7625	6.2100	1.7611		5.1560	5.4485
H16	2.8016	4.2245	2.1666	5.2348	1.0902	2.5780	3.1194	4.4087	4.7454	3.0642	2.5115	6.2100	1.7625	5.4485	5.1560		1.7611
H17	2.8016	4.2245	2.1666	5.2348	1.0902	3.1194	2.5780	4.7454	4.4087	2.5115	3.0642	6.2100	1.7625	5.1560	5.4485	1.7611

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.900	C1	C2	H8	109.096
C1	C2	H9	109.096	C1	C3	C5	112.900
C1	C3	H10	109.096	C1	C3	H11	109.096
C2	C1	C3	113.459	C2	C1	H6	109.216
C2	C1	H7	109.216	C2	C4	H12	111.524
C2	C4	H14	110.796	C2	C4	H15	110.796
C3	C1	H6	109.216	C3	C1	H7	109.216
C3	C5	H13	111.524	C3	C5	H16	110.796
C3	C5	H17	110.796	C4	C2	H8	109.597
C4	C2	H9	109.597	C5	C3	H10	109.597
C5	C3	H11	109.597	H6	C1	H7	106.266
H8	C2	H9	106.341	H10	C3	H11	106.341
H12	C4	H14	107.913	H12	C4	H15	107.913
H13	C5	H16	107.913	H13	C5	H17	107.913
H14	C4	H15	107.750	H16	C5	H17	107.750

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)