CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-237.097612
Energy at 298.15K	-237.112853
HF Energy	-237.097612
Nuclear repulsion energy	257.145411

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2993	76.68
2	A'	3120	2984	14.89
3	A'	3119	2983	83.22
4	A'	3075	2942	44.48
5	A'	3051	2919	10.58
6	A'	3047	2915	29.11
7	A'	3036	2904	71.18
8	A'	3010	2879	9.57
9	A'	1523	1456	5.06
10	A'	1520	1454	14.13
11	A'	1509	1443	5.61
12	A'	1495	1430	10.02
13	A'	1425	1363	8.11
14	A'	1423	1361	2.49
15	A'	1395	1334	0.81
16	A'	1382	1322	0.46
17	A'	1321	1264	0.81
18	A'	1211	1158	0.05
19	A'	1189	1138	0.69
20	A'	1080	1033	0.06
21	A'	990	947	1.20
22	A'	974	932	2.91
23	A'	839	802	1.63
24	A'	785	751	2.81
25	A'	449	430	0.14
26	A'	396	379	0.09
27	A'	255	244	0.02
28	A'	208	199	0.00
29	A'	105	101	0.00
30	A"	3138	3002	22.40
31	A"	3124	2989	20.44
32	A"	3118	2983	14.41
33	A"	3068	2935	0.06
34	A"	3050	2917	43.46
35	A"	3030	2898	0.57
36	A"	1519	1453	4.83
37	A"	1511	1445	0.26
38	A"	1507	1441	1.92
39	A"	1494	1429	0.69
40	A"	1418	1357	5.83
41	A"	1403	1342	0.11
42	A"	1326	1268	0.16
43	A"	1291	1235	1.32
44	A"	1186	1134	4.28
45	A"	1069	1023	1.71
46	A"	1046	1000	0.05
47	A"	1003	960	6.90
48	A"	894	855	0.02
49	A"	796	761	0.21
50	A"	460	440	0.14
51	A"	330	316	0.03
52	A"	283	271	0.01
53	A"	196	188	0.05
54	A"	93	89	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41704.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 39894.4 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.22092	0.06214	0.05351

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.114	-0.176	0.000
C2	1.239	-0.882	0.000
H3	-0.897	-0.942	0.000
C4	-0.302	0.681	1.254
C5	-0.302	0.681	-1.254
C6	-0.302	-0.102	2.562
C7	-0.302	-0.102	-2.562
H8	2.050	-0.148	0.000
H9	1.360	-1.516	0.878
H10	1.360	-1.516	-0.878
H11	0.486	1.440	1.283
H12	0.486	1.440	-1.283
H13	-1.248	1.222	1.165
H14	-1.248	1.222	-1.165
H15	-0.521	0.555	3.404
H16	-0.521	0.555	-3.404
H17	-1.062	-0.886	2.545
H18	0.661	-0.574	2.754
H19	-1.062	-0.886	-2.545
H20	0.661	-0.574	-2.754

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		1.5262	1.0960	1.5306	1.5306	2.5700	2.5700	2.1637	2.1766	2.1766	2.1486	2.1486	2.1443	2.1443	3.5054	3.5054	2.8073	2.8885	2.8073	2.8885
C2	1.5262		2.1374	2.5284	2.5284	3.0901	3.0901	1.0929	1.0897	1.0897	2.7577	2.7577	3.4598	3.4598	4.0927	4.0927	3.4312	2.8308	3.4312	2.8308
H3	1.0960	2.1374		2.1359	2.1359	2.7610	2.7610	3.0520	2.4887	2.4887	3.0387	3.0387	2.4828	2.4828	3.7378	3.7378	2.5510	3.1855	2.5510	3.1855
C4	1.5306	2.5284	2.1359		2.5081	1.5247	3.8956	2.7919	2.7806	3.4837	1.0943	2.7631	1.0928	2.6532	2.1650	4.6651	2.1680	2.1806	4.1793	4.3092
C5	1.5306	2.5284	2.1359	2.5081		3.8956	1.5247	2.7919	3.4837	2.7806	2.7631	1.0943	2.6532	1.0928	4.6651	2.1650	4.1793	4.3092	2.1680	2.1806
C6	2.5700	3.0901	2.7610	1.5247	3.8956		5.1239	3.4784	2.7562	4.0737	2.1528	4.2172	2.1443	4.0669	1.0902	6.0062	1.0916	1.0899	5.2223	5.4231
C7	2.5700	3.0901	2.7610	3.8956	1.5247	5.1239		3.4784	4.0737	2.7562	4.2172	2.1528	4.0669	2.1443	6.0062	1.0902	5.2223	5.4231	1.0916	1.0899
H8	2.1637	1.0929	3.0520	2.7919	2.7919	3.4784	3.4784		1.7654	1.7654	2.5723	2.5723	3.7567	3.7567	4.3234	4.3234	4.0871	3.1137	4.0871	3.1137
H9	2.1766	1.0897	2.4887	2.7806	3.4837	2.7562	4.0737	1.7654		1.7561	3.1088	3.7645	3.7918	4.2978	3.7689	5.1148	3.0065	2.2121	4.2400	3.8166
H10	2.1766	1.0897	2.4887	3.4837	2.7806	4.0737	2.7562	1.7654	1.7561		3.7645	3.1088	4.2978	3.7918	5.1148	3.7689	4.2400	3.8166	3.0065	2.2121
H11	2.1486	2.7577	3.0387	1.0943	2.7631	2.1528	4.2172	2.5723	3.1088	3.7645		2.5665	1.7514	3.0082	2.5091	4.8754	3.0656	2.5003	4.7393	4.5153
H12	2.1486	2.7577	3.0387	2.7631	1.0943	4.2172	2.1528	2.5723	3.7645	3.1088	2.5665		3.0082	1.7514	4.8754	2.5091	4.7393	4.5153	3.0656	2.5003
H13	2.1443	3.4598	2.4828	1.0928	2.6532	2.1443	4.0669	3.7567	3.7918	4.2978	1.7514	3.0082		2.3306	2.4468	4.6749	2.5263	3.0651	4.2714	4.7151
H14	2.1443	3.4598	2.4828	2.6532	1.0928	4.0669	2.1443	3.7567	4.2978	3.7918	3.0082	1.7514	2.3306		4.6749	2.4468	4.2714	4.7151	2.5263	3.0651
H15	3.5054	4.0927	3.7378	2.1650	4.6651	1.0902	6.0062	4.3234	3.7689	5.1148	2.5091	4.8754	2.4468	4.6749		6.8085	1.7626	1.7590	6.1451	6.3714
H16	3.5054	4.0927	3.7378	4.6651	2.1650	6.0062	1.0902	4.3234	5.1148	3.7689	4.8754	2.5091	4.6749	2.4468	6.8085		6.1451	6.3714	1.7626	1.7590
H17	2.8073	3.4312	2.5510	2.1680	4.1793	1.0916	5.2223	4.0871	3.0065	4.2400	3.0656	4.7393	2.5263	4.2714	1.7626	6.1451		1.7631	5.0900	5.5807
H18	2.8885	2.8308	3.1855	2.1806	4.3092	1.0899	5.4231	3.1137	2.2121	3.8166	2.5003	4.5153	3.0651	4.7151	1.7590	6.3714	1.7631		5.5807	5.5080
H19	2.8073	3.4312	2.5510	4.1793	2.1680	5.2223	1.0916	4.0871	4.2400	3.0065	4.7393	3.0656	4.2714	2.5263	6.1451	1.7626	5.0900	5.5807		1.7631
H20	2.8885	2.8308	3.1855	4.3092	2.1806	5.4231	1.0899	3.1137	3.8166	2.2121	4.5153	2.5003	4.7151	3.0651	6.3714	1.7590	5.5807	5.5080	1.7631

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	110.314	C1	C2	H9	111.534
C1	C2	H10	111.534	C1	C4	C6	114.524
C1	C4	H11	108.736	C1	C4	H13	108.490
C1	C5	C7	114.524	C1	C5	H12	108.736
C1	C5	H14	108.490	C2	C1	H3	108.074
C2	C1	C4	111.614	C2	C1	C5	111.614
H3	C1	C4	107.663	H3	C1	C5	107.663
C4	C1	C5	110.030	C4	C6	H15	110.681
C4	C6	H17	110.841	C4	C6	H18	111.950
C5	C7	H16	110.681	C5	C7	H19	110.841
C5	C7	H20	111.950	C6	C4	H11	109.474
C6	C4	H13	108.895	C7	C5	H12	109.474
C7	C5	H14	108.895	H8	C2	H9	107.965
H8	C2	H10	107.965	H9	C2	H10	107.368
H11	C4	H13	106.411	H12	C5	H14	106.411
H15	C6	H17	107.779	H15	C6	H18	107.575
H16	C7	H19	107.779	H16	C7	H20	107.575
H17	C6	H18	107.845	H19	C7	H20	107.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.863
2	C	-1.209
3	H	0.361
4	C	-0.628
5	C	-0.628
6	C	-1.089
7	C	-1.089
8	H	0.254
9	H	0.275
10	H	0.275
11	H	0.224
12	H	0.224
13	H	0.293
14	H	0.293
15	H	0.220
16	H	0.220
17	H	0.249
18	H	0.322
19	H	0.249
20	H	0.322

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

	x	y	z	Total
	-0.093	0.043	0.000	0.102
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.516	0.221	0.000
y	0.221	-41.912	0.000
z	0.000	0.000	-42.437

Traceless
	x	y	z
x	0.659	0.221	0.000
y	0.221	0.065	0.000
z	0.000	0.000	-0.724

Polar
3z²-r²	-1.447
x²-y²	0.396
xy	0.221
xz	0.000
yz	0.000

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

	x	y	z
x	10.469	-0.387	0.000
y	-0.387	10.562	0.000
z	0.000	0.000	12.864

<r²> (average value of r²) Å²

<r²>	236.791
(<r²>)^1/2	15.388

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

using model chemistry: wB97X-D/aug-cc-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 C6H14 (Pentane, 3-methyl-)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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