CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-236.728791
Energy at 298.15K	-236.743609
Nuclear repulsion energy	254.528816

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3033	61.73
2	A'	3043	3025	40.35
3	A'	3040	3022	40.11
4	A'	2986	2969	48.83
5	A'	2966	2949	14.16
6	A'	2961	2944	22.88
7	A'	2944	2927	70.01
8	A'	2910	2893	14.12
9	A'	1433	1424	3.48
10	A'	1429	1421	9.35
11	A'	1417	1409	10.63
12	A'	1408	1399	2.53
13	A'	1348	1340	1.93
14	A'	1344	1336	5.24
15	A'	1319	1312	1.14
16	A'	1302	1295	0.08
17	A'	1249	1241	1.14
18	A'	1147	1141	0.18
19	A'	1143	1137	0.69
20	A'	1057	1051	0.08
21	A'	949	944	3.31
22	A'	923	918	1.93
23	A'	798	793	0.91
24	A'	751	747	4.93
25	A'	429	426	0.21
26	A'	378	376	0.15
27	A'	215	214	0.03
28	A'	199	198	0.01
29	A'	80	79	0.00
30	A"	3056	3039	15.12
31	A"	3049	3031	29.59
32	A"	3042	3024	5.87
33	A"	2980	2962	0.01
34	A"	2965	2948	42.61
35	A"	2939	2921	0.56
36	A"	1428	1419	3.54
37	A"	1422	1413	2.58
38	A"	1420	1412	0.12
39	A"	1398	1390	0.14
40	A"	1342	1334	2.06
41	A"	1326	1318	0.30
42	A"	1255	1248	1.14
43	A"	1220	1213	4.00
44	A"	1132	1126	5.36
45	A"	1020	1014	3.76
46	A"	1015	1009	0.01
47	A"	953	948	6.13
48	A"	866	861	0.13
49	A"	745	740	0.25
50	A"	438	435	0.26
51	A"	299	297	0.04
52	A"	263	261	0.00
53	A"	213	212	0.14
54	A"	82	82	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40042.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 39810.2 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 PBEPBE/cc-pVDZ

A	B	C
0.21585	0.06103	0.05256

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	-0.184	0.000
C2	1.308	-0.828	0.000
H3	-0.844	-1.004	0.000
C4	-0.326	0.666	1.265
C5	-0.326	0.666	-1.265
C6	-0.326	-0.112	2.585
C7	-0.326	-0.112	-2.585
H8	2.101	-0.048	0.000
H9	1.468	-1.468	0.891
H10	1.468	-1.468	-0.891
H11	0.442	1.472	1.306
H12	0.442	1.472	-1.306
H13	-1.303	1.187	1.155
H14	-1.303	1.187	-1.155
H15	-0.567	0.551	3.440
H16	-0.567	0.551	-3.440
H17	-1.082	-0.926	2.572
H18	0.658	-0.577	2.799
H19	-1.082	-0.926	-2.572
H20	0.658	-0.577	-2.799

Atom - Atom Distances (Å)

	C1	C2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5358	1.1172	1.5427	1.5427	2.5968	2.5968	2.1908	2.2037	2.2037	2.1740	2.1740	2.1665	2.1665	3.5504	3.5504	2.8565	2.9224	2.8565	2.9224
C2	1.5358		2.1597	2.5505	2.5505	3.1409	3.1409	1.1121	1.1082	1.1082	2.7837	2.7837	3.4948	3.4948	4.1537	4.1537	3.5128	2.8845	3.5128	2.8845
H3	1.1172	2.1597		2.1579	2.1579	2.7827	2.7827	3.0964	2.5210	2.5210	3.0807	3.0807	2.5185	2.5185	3.7853	3.7853	2.5842	3.2049	2.5842	3.2049
C4	1.5427	2.5505	2.1579		2.5302	1.5318	3.9275	2.8288	2.8128	3.5242	1.1144	2.8022	1.1125	2.6608	2.1912	4.7126	2.1939	2.2056	4.2224	4.3621
C5	1.5427	2.5505	2.1579	2.5302		3.9275	1.5318	2.8288	3.5242	2.8128	2.8022	1.1144	2.6608	1.1125	4.7126	2.1912	4.2224	4.3621	2.1939	2.2056
C6	2.5968	3.1409	2.7827	1.5318	3.9275		5.1692	3.5463	2.8153	4.1396	2.1757	4.2707	2.1649	4.0771	1.1088	6.0658	1.1107	1.1090	5.2749	5.4923
C7	2.5968	3.1409	2.7827	3.9275	1.5318	5.1692		3.5463	4.1396	2.8153	4.2707	2.1757	4.0771	2.1649	6.0658	1.1088	5.2749	5.4923	1.1107	1.1090
H8	2.1908	1.1121	3.0964	2.8288	2.8288	3.5463	3.5463		1.7915	1.7915	2.6020	2.6020	3.8008	3.8008	4.3944	4.3944	4.1855	3.1932	4.1855	3.1932
H9	2.2037	1.1082	2.5210	2.8128	3.5242	2.8153	4.1396	1.7915		1.7818	3.1414	3.8109	3.8465	4.3485	3.8359	5.1936	3.1022	2.2562	4.3346	3.8813
H10	2.2037	1.1082	2.5210	3.5242	2.8128	4.1396	2.8153	1.7915	1.7818		3.8109	3.1414	4.3485	3.8465	5.1936	3.8359	4.3346	3.8813	3.1022	2.2562
H11	2.1740	2.7837	3.0807	1.1144	2.8022	2.1757	4.2707	2.6020	3.1414	3.8109		2.6126	1.7746	3.0302	2.5335	4.9390	3.1105	2.5441	4.8078	4.5932
H12	2.1740	2.7837	3.0807	2.8022	1.1144	4.2707	2.1757	2.6020	3.8109	3.1414	2.6126		3.0302	1.7746	4.9390	2.5335	4.8078	4.5932	3.1105	2.5441
H13	2.1665	3.4948	2.5185	1.1125	2.6608	2.1649	4.0771	3.8008	3.8465	4.3485	1.7746	3.0302		2.3090	2.4839	4.6963	2.5539	3.1079	4.2895	4.7523
H14	2.1665	3.4948	2.5185	2.6608	1.1125	4.0771	2.1649	3.8008	4.3485	3.8465	3.0302	1.7746	2.3090		4.6963	2.4839	4.2895	4.7523	2.5539	3.1079
H15	3.5504	4.1537	3.7853	2.1912	4.7126	1.1088	6.0658	4.3944	3.8359	5.1936	2.5335	4.9390	2.4839	4.6963		6.8800	1.7889	1.7841	6.2122	6.4571
H16	3.5504	4.1537	3.7853	4.7126	2.1912	6.0658	1.1088	4.3944	5.1936	3.8359	4.9390	2.5335	4.6963	2.4839	6.8800		6.2122	6.4571	1.7889	1.7841
H17	2.8565	3.5128	2.5842	2.1939	4.2224	1.1107	5.2749	4.1855	3.1022	4.3346	3.1105	4.8078	2.5539	4.2895	1.7889	6.2122		1.7888	5.1441	5.6564
H18	2.9224	2.8845	3.2049	2.2056	4.3621	1.1090	5.4923	3.1932	2.2562	3.8813	2.5441	4.5932	3.1079	4.7523	1.7841	6.4571	1.7888		5.6564	5.5976
H19	2.8565	3.5128	2.5842	4.2224	2.1939	5.2749	1.1107	4.1855	4.3346	3.1022	4.8078	3.1105	4.2895	2.5539	6.2122	1.7889	5.1441	5.6564		1.7888
H20	2.9224	2.8845	3.2049	4.3621	2.2056	5.4923	1.1090	3.1932	3.8813	2.2562	4.5932	2.5441	4.7523	3.1079	6.4571	1.7841	5.6564	5.5976	1.7888

picture of Pentane, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.643	C1	C2	H9	111.897
C1	C2	H10	111.897	C1	C4	C6	115.260
C1	C4	H11	108.734	C1	C4	H13	108.264
C1	C5	C7	115.260	C1	C5	H12	108.734
C1	C5	H14	108.264	C2	C1	H3	107.952
C2	C1	C4	111.883	C2	C1	C5	111.883
H3	C1	C4	107.356	H3	C1	C5	107.356
C4	C1	C5	110.174	C4	C6	H15	111.148
C4	C6	H17	111.246	C4	C6	H18	112.288
C5	C7	H16	111.148	C5	C7	H19	111.246
C5	C7	H20	112.288	C6	C4	H11	109.606
C6	C4	H13	108.876	C7	C5	H12	109.606
C7	C5	H14	108.876	H8	C2	H9	107.583
H8	C2	H10	107.583	H9	C2	H10	107.010
H11	C4	H13	105.664	H12	C5	H14	105.664
H15	C6	H17	107.413	H15	C6	H18	107.106
H16	C7	H19	107.413	H16	C7	H20	107.106
H17	C6	H18	107.389	H19	C7	H20	107.389

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.136
2	C	-0.007
3	H	-0.003
4	C	-0.034
5	C	-0.034
6	C	-0.045
7	C	-0.045
8	H	0.025
9	H	0.025
10	H	0.025
11	H	0.013
12	H	0.013
13	H	0.011
14	H	0.011
15	H	0.027
16	H	0.027
17	H	0.029
18	H	0.034
19	H	0.029
20	H	0.034

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.060	0.018	0.000	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.744	0.117	0.000
y	0.117	-41.971	0.000
z	0.000	0.000	-42.253

Traceless
	x	y	z
x	0.368	0.117	0.000
y	0.117	0.027	0.000
z	0.000	0.000	-0.396

Polar
3z²-r²	-0.791
x²-y²	0.228
xy	0.117
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.872	-0.375	0.000
y	-0.375	9.863	0.000
z	0.000	0.000	12.308

<r²> (average value of r²) Å²

<r²>	241.014
(<r²>)^1/2	15.525

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)

using model chemistry: PBEPBE/cc-pVDZ

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 C6H14 (Pentane, 3-methyl-)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)