CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/Sadlej_pVTZ

	hartrees
Energy at 0K	-197.203416
Energy at 298.15K	-197.216290
HF Energy	-196.373532
Nuclear repulsion energy	184.820584

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=FULL/Sadlej_pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3142	37.05
2	A₁	3043	3043	23.22
3	A₁	3042	3042	70.45
4	A₁	3019	3019	13.45
5	A₁	1498	1498	7.06
6	A₁	1482	1482	0.24
7	A₁	1471	1471	0.17
8	A₁	1406	1406	3.38
9	A₁	1353	1353	0.10
10	A₁	1171	1171	0.65
11	A₁	1082	1082	0.75
12	A₁	883	883	0.77
13	A₁	406	406	0.00
14	A₁	177	177	0.00
15	A₂	3137	3137	0.00
16	A₂	3089	3089	0.00
17	A₂	1491	1491	0.00
18	A₂	1328	1328	0.00
19	A₂	1257	1257	0.00
20	A₂	986	986	0.00
21	A₂	754	754	0.00
22	A₂	258	258	0.00
23	A₂	100	100	0.00
24	B₁	3138	3138	90.32
25	B₁	3101	3101	42.20
26	B₁	3066	3066	1.76
27	B₁	1489	1489	13.37
28	B₁	1319	1319	0.75
29	B₁	1194	1194	0.03
30	B₁	852	852	0.74
31	B₁	726	726	2.79
32	B₁	245	245	0.00
33	B₁	113	113	0.01
34	B₂	3141	3141	29.09
35	B₂	3042	3042	40.76
36	B₂	3037	3037	0.04
37	B₂	1495	1495	1.44
38	B₂	1474	1474	0.46
39	B₂	1406	1406	2.63
40	B₂	1399	1399	0.01
41	B₂	1270	1270	2.43
42	B₂	1109	1109	0.20
43	B₂	1053	1053	0.43
44	B₂	947	947	2.69
45	B₂	398	398	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35293.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 35293.5 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=FULL/Sadlej_pVTZ

A	B	C
0.55966	0.06532	0.06189

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

Geometric Data calculated at MP2=FULL/Sadlej_pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.307
C2	0.000	1.275	-0.531
C3	0.000	-1.275	-0.531
C4	0.000	2.534	0.331
C5	0.000	-2.534	0.331
H6	0.885	0.000	0.972
H7	-0.885	0.000	0.972
H8	0.885	1.275	-1.193
H9	-0.885	1.275	-1.193
H10	-0.885	-1.275	-1.193
H11	0.885	-1.275	-1.193
H12	0.000	3.451	-0.278
H13	0.000	-3.451	-0.278
H14	-0.889	2.564	0.983
H15	0.889	2.564	0.983
H16	0.889	-2.564	0.983
H17	-0.889	-2.564	0.983

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5252	1.5252	2.5343	2.5343	1.1064	1.1064	2.1579	2.1579	2.1579	2.1579	3.5001	3.5001	2.7963	2.7963	2.7963	2.7963
C2	1.5252		2.5491	1.5261	3.9050	2.1596	2.1596	1.1049	1.1049	2.7783	2.7783	2.1909	4.7321	2.1778	2.1778	4.2205	4.2205
C3	1.5252	2.5491		3.9050	1.5261	2.1596	2.1596	2.7783	2.7783	1.1049	1.1049	4.7321	2.1909	4.2205	4.2205	2.1778	2.1778
C4	2.5343	1.5261	3.9050		5.0684	2.7596	2.7596	2.1658	2.1658	4.1965	4.1965	1.1006	6.0159	1.1028	1.1028	5.2156	5.2156
C5	2.5343	3.9050	1.5261	5.0684		2.7596	2.7596	4.1965	4.1965	2.1658	2.1658	6.0159	1.1006	5.2156	5.2156	1.1028	1.1028
H6	1.1064	2.1596	2.1596	2.7596	2.7596		1.7692	2.5118	3.0723	3.0723	2.5118	3.7753	3.7753	3.1174	2.5636	2.5636	3.1174
H7	1.1064	2.1596	2.1596	2.7596	2.7596	1.7692		3.0723	2.5118	2.5118	3.0723	3.7753	3.7753	2.5636	3.1174	3.1174	2.5636
H8	2.1579	1.1049	2.7783	2.1658	4.1965	2.5118	3.0723		1.7691	3.1029	2.5491	2.5209	4.8937	3.0888	2.5287	4.4118	4.7550
H9	2.1579	1.1049	2.7783	2.1658	4.1965	3.0723	2.5118	1.7691		2.5491	3.1029	2.5209	4.8937	2.5287	3.0888	4.7550	4.4118
H10	2.1579	2.7783	1.1049	4.1965	2.1658	3.0723	2.5118	3.1029	2.5491		1.7691	4.8937	2.5209	4.4118	4.7550	3.0888	2.5287
H11	2.1579	2.7783	1.1049	4.1965	2.1658	2.5118	3.0723	2.5491	3.1029	1.7691		4.8937	2.5209	4.7550	4.4118	2.5287	3.0888
H12	3.5001	2.1909	4.7321	1.1006	6.0159	3.7753	3.7753	2.5209	2.5209	4.8937	4.8937		6.9016	1.7798	1.7798	6.2092	6.2092
H13	3.5001	4.7321	2.1909	6.0159	1.1006	3.7753	3.7753	4.8937	4.8937	2.5209	2.5209	6.9016		6.2092	6.2092	1.7798	1.7798
H14	2.7963	2.1778	4.2205	1.1028	5.2156	3.1174	2.5636	3.0888	2.5287	4.4118	4.7550	1.7798	6.2092		1.7783	5.4268	5.1272
H15	2.7963	2.1778	4.2205	1.1028	5.2156	2.5636	3.1174	2.5287	3.0888	4.7550	4.4118	1.7798	6.2092	1.7783		5.1272	5.4268
H16	2.7963	4.2205	2.1778	5.2156	1.1028	2.5636	3.1174	4.4118	4.7550	3.0888	2.5287	6.2092	1.7798	5.4268	5.1272		1.7783
H17	2.7963	4.2205	2.1778	5.2156	1.1028	3.1174	2.5636	4.7550	4.4118	2.5287	3.0888	6.2092	1.7798	5.1272	5.4268	1.7783

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.310	C1	C2	H8	109.217
C1	C2	H9	109.217	C1	C3	C5	112.310
C1	C3	H10	109.217	C1	C3	H11	109.217
C2	C1	C3	113.366	C2	C1	H6	109.264
C2	C1	H7	109.264	C2	C4	H12	112.019
C2	C4	H14	110.835	C2	C4	H15	110.835
C3	C1	H6	109.264	C3	C1	H7	109.264
C3	C5	H13	112.019	C3	C5	H16	110.835
C3	C5	H17	110.835	C4	C2	H8	109.772
C4	C2	H9	109.772	C5	C3	H10	109.772
C5	C3	H11	109.772	H6	C1	H7	106.167
H8	C2	H9	106.373	H10	C3	H11	106.373
H12	C4	H14	107.753	H12	C4	H15	107.753
H13	C5	H16	107.753	H13	C5	H17	107.753
H14	C4	H15	107.457	H16	C5	H17	107.457

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: MP2=FULL/Sadlej_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: MP2=FULL/Sadlej_pVTZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)