CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-237.013480
Energy at 298.15K	-237.028358
HF Energy	-237.013480
Nuclear repulsion energy	255.701602

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3008	97.55
2	A'	3044	3000	63.81
3	A'	3041	2997	56.15
4	A'	2997	2953	54.56
5	A'	2978	2935	13.62
6	A'	2975	2932	34.72
7	A'	2960	2917	73.82
8	A'	2929	2887	10.77
9	A'	1491	1470	5.97
10	A'	1482	1461	10.48
11	A'	1472	1450	12.31
12	A'	1463	1442	1.35
13	A'	1388	1368	3.82
14	A'	1385	1365	5.17
15	A'	1353	1334	0.56
16	A'	1343	1323	1.43
17	A'	1285	1266	1.38
18	A'	1177	1160	0.07
19	A'	1151	1135	0.61
20	A'	1039	1024	0.05
21	A'	956	943	1.55
22	A'	947	933	2.77
23	A'	809	798	1.22
24	A'	754	743	2.94
25	A'	431	425	0.15
26	A'	383	377	0.09
27	A'	216	213	0.01
28	A'	200	197	0.00
29	A'	72	71	0.00
30	A"	3062	3018	28.49
31	A"	3048	3004	16.47
32	A"	3040	2997	24.99
33	A"	2988	2945	0.77
34	A"	2976	2933	52.84
35	A"	2953	2910	0.43
36	A"	1481	1460	5.54
37	A"	1476	1454	0.23
38	A"	1474	1453	0.96
39	A"	1455	1434	0.05
40	A"	1384	1364	3.25
41	A"	1353	1333	0.39
42	A"	1292	1274	0.85
43	A"	1257	1239	2.20
44	A"	1151	1134	5.22
45	A"	1040	1025	1.81
46	A"	1010	995	0.01
47	A"	975	961	7.09
48	A"	864	851	0.01
49	A"	761	750	0.21
50	A"	450	444	0.18
51	A"	311	307	0.01
52	A"	262	258	0.01
53	A"	208	205	0.05
54	A"	71	70	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40554.9 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 39970.9 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 B97D3/TZVP

A	B	C
0.21833	0.06138	0.05286

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.095	-0.182	0.000
C2	1.288	-0.847	0.000
H3	-0.857	-0.979	0.000
C4	-0.319	0.672	1.262
C5	-0.319	0.672	-1.262
C6	-0.319	-0.109	2.580
C7	-0.319	-0.109	-2.580
H8	2.079	-0.083	0.000
H9	1.433	-1.479	0.881
H10	1.433	-1.479	-0.881
H11	0.452	1.457	1.299
H12	0.452	1.457	-1.299
H13	-1.280	1.194	1.160
H14	-1.280	1.194	-1.160
H15	-0.568	0.545	3.423
H16	-0.568	0.545	-3.423
H17	-1.060	-0.919	2.556
H18	0.658	-0.558	2.791
H19	-1.060	-0.919	-2.556
H20	0.658	-0.558	-2.791

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		1.5343	1.1029	1.5404	1.5404	2.5906	2.5906	2.1755	2.1894	2.1894	2.1615	2.1615	2.1552	2.1552	3.5316	3.5316	2.8297	2.9154	2.8297	2.9154
C2	1.5343		2.1488	2.5460	2.5460	3.1275	3.1275	1.0987	1.0948	1.0948	2.7736	2.7736	3.4796	3.4796	4.1353	4.1353	3.4715	2.8761	3.4715	2.8761
H3	1.1029	2.1488		2.1470	2.1470	2.7752	2.7752	3.0688	2.5036	2.5036	3.0552	3.0552	2.4997	2.4997	3.7586	3.7586	2.5646	3.2034	2.5646	3.2034
C4	1.5404	2.5460	2.1470		2.5248	1.5318	3.9210	2.8128	2.8003	3.5061	1.1005	2.7879	1.0991	2.6581	2.1790	4.6942	2.1800	2.1921	4.2022	4.3474
C5	1.5404	2.5460	2.1470	2.5248		3.9210	1.5318	2.8128	3.5061	2.8003	2.7879	1.1005	2.6581	1.0991	4.6942	2.1790	4.2022	4.3474	2.1800	2.1921
C6	2.5906	3.1275	2.7752	1.5318	3.9210		5.1598	3.5219	2.7980	4.1141	2.1649	4.2539	2.1542	4.0756	1.0963	6.0441	1.0976	1.0954	5.2517	5.4777
C7	2.5906	3.1275	2.7752	3.9210	1.5318	5.1598		3.5219	4.1141	2.7980	4.2539	2.1649	4.0756	2.1542	6.0441	1.0963	5.2517	5.4777	1.0976	1.0954
H8	2.1755	1.0987	3.0688	2.8128	2.8128	3.5219	3.5219		1.7729	1.7729	2.5897	2.5897	3.7764	3.7764	4.3724	4.3724	4.1329	3.1679	4.1329	3.1679
H9	2.1894	1.0948	2.5036	2.8003	3.5061	2.7980	4.1141	1.7729		1.7630	3.1237	3.7867	3.8193	4.3216	3.8159	5.1607	3.0547	2.2575	4.2828	3.8650
H10	2.1894	1.0948	2.5036	3.5061	2.8003	4.1141	2.7980	1.7729	1.7630		3.7867	3.1237	4.3216	3.8193	5.1607	3.8159	4.2828	3.8650	3.0547	2.2575
H11	2.1615	2.7736	3.0552	1.1005	2.7879	2.1649	4.2539	2.5897	3.1237	3.7867		2.5988	1.7577	3.0197	2.5263	4.9169	3.0833	2.5157	4.7740	4.5648
H12	2.1615	2.7736	3.0552	2.7879	1.1005	4.2539	2.1649	2.5897	3.7867	3.1237	2.5988		3.0197	1.7577	4.9169	2.5263	4.7740	4.5648	3.0833	2.5157
H13	2.1552	3.4796	2.4997	1.0991	2.6581	2.1542	4.0756	3.7764	3.8193	4.3216	1.7577	3.0197		2.3199	2.4603	4.6837	2.5418	3.0805	4.2801	4.7372
H14	2.1552	3.4796	2.4997	2.6581	1.0991	4.0756	2.1542	3.7764	4.3216	3.8193	3.0197	1.7577	2.3199		4.6837	2.4603	4.2801	4.7372	2.5418	3.0805
H15	3.5316	4.1353	3.7586	2.1790	4.6942	1.0963	6.0441	4.3724	3.8159	5.1607	2.5263	4.9169	2.4603	4.6837		6.8469	1.7713	1.7660	6.1755	6.4298
H16	3.5316	4.1353	3.7586	4.6942	2.1790	6.0441	1.0963	4.3724	5.1607	3.8159	4.9169	2.5263	4.6837	2.4603	6.8469		6.1755	6.4298	1.7713	1.7660
H17	2.8297	3.4715	2.5646	2.1800	4.2022	1.0976	5.2517	4.1329	3.0547	4.2828	3.0833	4.7740	2.5418	4.2801	1.7713	6.1755		1.7709	5.1117	5.6279
H18	2.9154	2.8761	3.2034	2.1921	4.3474	1.0954	5.4777	3.1679	2.2575	3.8650	2.5157	4.5648	3.0805	4.7372	1.7660	6.4298	1.7709		5.6279	5.5827
H19	2.8297	3.4715	2.5646	4.2022	2.1800	5.2517	1.0976	4.1329	4.2828	3.0547	4.7740	3.0833	4.2801	2.5418	6.1755	1.7713	5.1117	5.6279		1.7709
H20	2.9154	2.8761	3.2034	4.3474	2.1921	5.4777	1.0954	3.1679	3.8650	2.2575	4.5648	2.5157	4.7372	3.0805	6.4298	1.7660	5.6279	5.5827	1.7709

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	110.331	C1	C2	H9	111.682
C1	C2	H10	111.682	C1	C4	C6	114.966
C1	C4	H11	108.715	C1	C4	H13	108.314
C1	C5	C7	114.966	C1	C5	H12	108.715
C1	C5	H14	108.314	C2	C1	H3	108.021
C2	C1	C4	111.795	C2	C1	C5	111.795
H3	C1	C4	107.471	H3	C1	C5	107.471
C4	C1	C5	110.074	C4	C6	H15	110.928
C4	C6	H17	110.930	C4	C6	H18	112.029
C5	C7	H16	110.928	C5	C7	H19	110.930
C5	C7	H20	112.029	C6	C4	H11	109.563
C6	C4	H13	108.816	C7	C5	H12	109.563
C7	C5	H14	108.816	H8	C2	H9	107.855
H8	C2	H10	107.855	H9	C2	H10	107.258
H11	C4	H13	106.092	H12	C5	H14	106.092
H15	C6	H17	107.682	H15	C6	H18	107.368
H16	C7	H19	107.682	H16	C7	H20	107.368
H17	C6	H18	107.708	H19	C7	H20	107.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	C	-0.386
3	H	0.086
4	C	-0.149
5	C	-0.149
6	C	-0.348
7	C	-0.348
8	H	0.097
9	H	0.117
10	H	0.117
11	H	0.088
12	H	0.088
13	H	0.096
14	H	0.096
15	H	0.114
16	H	0.114
17	H	0.100
18	H	0.109
19	H	0.100
20	H	0.109

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

	x	y	z	Total
	-0.087	0.038	0.000	0.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.987	0.208	0.000
y	0.208	-42.323	0.000
z	0.000	0.000	-42.857

Traceless
	x	y	z
x	0.603	0.208	0.000
y	0.208	0.099	0.000
z	0.000	0.000	-0.702

Polar
3z²-r²	-1.405
x²-y²	0.336
xy	0.208
xz	0.000
yz	0.000

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

	x	y	z
x	10.440	-0.361	0.000
y	-0.361	10.438	0.000
z	0.000	0.000	12.843

<r²> (average value of r²) Å²

<r²>	239.638
(<r²>)^1/2	15.480

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

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

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