CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-34.807955
Energy at 298.15K	-34.820716
HF Energy	-34.352361
Nuclear repulsion energy	106.174980

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2989	72.96
2	A₁	2963	2892	50.51
3	A₁	2956	2885	98.46
4	A₁	2944	2873	11.81
5	A₁	1541	1504	8.18
6	A₁	1521	1485	0.30
7	A₁	1511	1475	0.00
8	A₁	1445	1411	4.18
9	A₁	1395	1361	0.56
10	A₁	1172	1144	1.00
11	A₁	1050	1025	0.86
12	A₁	867	846	0.77
13	A₁	391	382	0.00
14	A₁	172	168	0.00
15	A₂	3060	2986	0.00
16	A₂	3012	2939	0.00
17	A₂	1527	1490	0.00
18	A₂	1317	1286	0.00
19	A₂	1279	1249	0.00
20	A₂	990	966	0.00
21	A₂	768	750	0.00
22	A₂	233	227	0.00
23	A₂	93	90	0.00
24	B₁	3063	2989	190.70
25	B₁	3029	2956	46.18
26	B₁	2993	2921	0.69
27	B₁	1525	1489	13.96
28	B₁	1323	1292	1.09
29	B₁	1245	1215	0.00
30	B₁	873	852	0.80
31	B₁	716	699	2.48
32	B₁	223	217	0.00
33	B₁	108	105	0.00
34	B₂	3062	2989	45.01
35	B₂	2959	2888	28.27
36	B₂	2953	2883	32.22
37	B₂	1531	1494	2.28
38	B₂	1512	1476	0.94
39	B₂	1447	1412	2.20
40	B₂	1410	1376	2.39
41	B₂	1315	1284	1.92
42	B₂	1093	1066	1.16
43	B₂	1039	1014	1.55
44	B₂	921	899	2.53
45	B₂	387	378	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34996.8 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 34156.9 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/CEP-121G

A	B	C
0.55140	0.06205	0.05890

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.321
C2	0.000	1.307	-0.536
C3	0.000	-1.307	-0.536
C4	0.000	2.605	0.333
C5	0.000	-2.605	0.333
H6	0.892	0.000	0.980
H7	-0.892	0.000	0.980
H8	0.891	1.302	-1.193
H9	-0.891	1.302	-1.193
H10	-0.891	-1.302	-1.193
H11	0.891	-1.302	-1.193
H12	0.000	3.511	-0.298
H13	0.000	-3.511	-0.298
H14	-0.894	2.638	0.981
H15	0.894	2.638	0.981
H16	0.894	-2.638	0.981
H17	-0.894	-2.638	0.981

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5632	1.5632	2.6055	2.6055	1.1090	1.1090	2.1874	2.1874	2.1874	2.1874	3.5650	3.5650	2.8628	2.8628	2.8628	2.8628
C2	1.5632		2.6137	1.5629	4.0078	2.1915	2.1915	1.1074	1.1074	2.8343	2.8343	2.2167	4.8235	2.2079	2.2079	4.3204	4.3204
C3	1.5632	2.6137		4.0078	1.5629	2.1915	2.1915	2.8343	2.8343	1.1074	1.1074	4.8235	2.2167	4.3204	4.3204	2.2079	2.2079
C4	2.6055	1.5629	4.0078		5.2109	2.8289	2.8289	2.1963	2.1963	4.2889	4.2889	1.1038	6.1487	1.1047	1.1047	5.3588	5.3588
C5	2.6055	4.0078	1.5629	5.2109		2.8289	2.8289	4.2889	4.2889	2.1963	2.1963	6.1487	1.1038	5.3588	5.3588	1.1047	1.1047
H6	1.1090	2.1915	2.1915	2.8289	2.8289		1.7848	2.5333	3.0984	3.0984	2.5333	3.8412	3.8412	3.1864	2.6383	2.6383	3.1864
H7	1.1090	2.1915	2.1915	2.8289	2.8289	1.7848		3.0984	2.5333	2.5333	3.0984	3.8412	3.8412	2.6383	3.1864	3.1864	2.6383
H8	2.1874	1.1074	2.8343	2.1963	4.2889	2.5333	3.0984		1.7830	3.1562	2.6044	2.5443	4.9760	3.1147	2.5519	4.5005	4.8419
H9	2.1874	1.1074	2.8343	2.1963	4.2889	3.0984	2.5333	1.7830		2.6044	3.1562	2.5443	4.9760	2.5519	3.1147	4.8419	4.5005
H10	2.1874	2.8343	1.1074	4.2889	2.1963	3.0984	2.5333	3.1562	2.6044		1.7830	4.9760	2.5443	4.5005	4.8419	3.1147	2.5519
H11	2.1874	2.8343	1.1074	4.2889	2.1963	2.5333	3.0984	2.6044	3.1562	1.7830		4.9760	2.5443	4.8419	4.5005	2.5519	3.1147
H12	3.5650	2.2167	4.8235	1.1038	6.1487	3.8412	3.8412	2.5443	2.5443	4.9760	4.9760		7.0215	1.7881	1.7881	6.3440	6.3440
H13	3.5650	4.8235	2.2167	6.1487	1.1038	3.8412	3.8412	4.9760	4.9760	2.5443	2.5443	7.0215		6.3440	6.3440	1.7881	1.7881
H14	2.8628	2.2079	4.3204	1.1047	5.3588	3.1864	2.6383	3.1147	2.5519	4.5005	4.8419	1.7881	6.3440		1.7888	5.5715	5.2766
H15	2.8628	2.2079	4.3204	1.1047	5.3588	2.6383	3.1864	2.5519	3.1147	4.8419	4.5005	1.7881	6.3440	1.7888		5.2766	5.5715
H16	2.8628	4.3204	2.2079	5.3588	1.1047	2.6383	3.1864	4.5005	4.8419	3.1147	2.5519	6.3440	1.7881	5.5715	5.2766		1.7888
H17	2.8628	4.3204	2.2079	5.3588	1.1047	3.1864	2.6383	4.8419	4.5005	2.5519	3.1147	6.3440	1.7881	5.2766	5.5715	1.7888

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.915	C1	C2	H8	108.783
C1	C2	H9	108.783	C1	C3	C5	112.915
C1	C3	H10	108.783	C1	C3	H11	108.783
C2	C1	C3	113.445	C2	C1	H6	109.009
C2	C1	H7	109.009	C2	C4	H12	111.293
C2	C4	H14	110.540	C2	C4	H15	110.540
C3	C1	H6	109.009	C3	C1	H7	109.009
C3	C5	H13	111.293	C3	C5	H16	110.540
C3	C5	H17	110.540	C4	C2	H8	109.487
C4	C2	H9	109.487	C5	C3	H10	109.487
C5	C3	H11	109.487	H6	C1	H7	107.170
H8	C2	H9	107.222	H10	C3	H11	107.222
H12	C4	H14	108.123	H12	C4	H15	108.123
H13	C5	H16	108.123	H13	C5	H17	108.123
H14	C4	H15	108.112	H16	C5	H17	108.112

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)