CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-42.291306
Energy at 298.15K	-42.306298
Nuclear repulsion energy	146.395605

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	2995	148.49
2	A'	3062	2984	173.13
3	A'	3058	2980	2.13
4	A'	3014	2937	61.56
5	A'	2982	2906	4.41
6	A'	2976	2900	40.87
7	A'	2966	2891	107.61
8	A'	2941	2866	12.55
9	A'	1541	1501	5.52
10	A'	1530	1491	17.19
11	A'	1518	1480	13.89
12	A'	1514	1475	0.66
13	A'	1433	1396	5.33
14	A'	1424	1388	8.42
15	A'	1383	1348	0.90
16	A'	1368	1333	1.36
17	A'	1306	1273	1.25
18	A'	1204	1173	0.08
19	A'	1176	1146	0.86
20	A'	1062	1035	0.08
21	A'	973	948	1.47
22	A'	966	941	4.58
23	A'	824	803	2.08
24	A'	764	745	3.59
25	A'	433	422	0.24
26	A'	379	369	0.09
27	A'	226	221	0.02
28	A'	198	193	0.00
29	A'	81	79	0.00
30	A"	3078	3000	25.59
31	A"	3066	2988	35.06
32	A"	3059	2981	41.33
33	A"	3001	2925	0.11
34	A"	2979	2903	62.90
35	A"	2958	2883	4.38
36	A"	1531	1492	6.67
37	A"	1522	1483	0.34
38	A"	1518	1480	2.21
39	A"	1504	1466	0.12
40	A"	1430	1393	7.85
41	A"	1380	1344	0.23
42	A"	1314	1281	0.63
43	A"	1281	1248	1.45
44	A"	1180	1150	5.69
45	A"	1064	1037	3.07
46	A"	1030	1004	0.02
47	A"	998	972	9.41
48	A"	880	858	0.01
49	A"	780	760	0.23
50	A"	450	439	0.21
51	A"	311	303	0.02
52	A"	258	252	0.05
53	A"	194	190	0.02
54	A"	74	73	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41107.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 40059.6 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 B3LYP/CEP-121G

A	B	C
0.21205	0.05987	0.05160

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.199	0.000
C2	-1.555	0.160	0.000
H3	0.316	1.259	0.000
C4	0.595	-0.469	1.280
C5	0.595	-0.469	-1.280
C6	0.258	0.255	2.611
C7	0.258	0.255	-2.611
H8	-1.913	-0.882	0.000
H9	-1.972	0.659	0.884
H10	-1.972	0.659	-0.884
H11	0.247	-1.515	1.332
H12	0.247	-1.515	-1.332
H13	1.691	-0.513	1.171
H14	1.691	-0.513	-1.171
H15	0.774	-0.222	3.455
H16	0.774	-0.222	-3.455
H17	0.574	1.308	2.576
H18	-0.818	0.235	2.829
H19	0.574	1.308	-2.576
H20	-0.818	0.235	-2.829

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		1.5550	1.1057	1.5617	1.5617	2.6238	2.6238	2.1972	2.2095	2.2095	2.1847	2.1847	2.1766	2.1766	3.5660	3.5660	2.8631	2.9449	2.8631	2.9449
C2	1.5550		2.1692	2.5797	2.5797	3.1794	3.1794	1.1012	1.0976	1.0976	2.7974	2.7974	3.5152	3.5152	4.1841	4.1841	3.5338	2.9240	3.5338	2.9240
H3	1.1057	2.1692		2.1682	2.1682	2.7975	2.7975	3.0900	2.5249	2.5249	3.0775	3.0775	2.5302	2.5302	3.7871	3.7871	2.5899	3.2148	2.5899	3.2148
C4	1.5617	2.5797	2.1682		2.5599	1.5519	3.9716	2.8462	2.8320	3.5419	1.1032	2.8352	1.1020	2.6850	2.1968	4.7452	2.1997	2.2119	4.2461	4.4017
C5	1.5617	2.5797	2.1682	2.5599		3.9716	1.5519	2.8462	3.5419	2.8320	2.8352	1.1032	2.6850	1.1020	4.7452	2.1968	4.2461	4.4017	2.1997	2.2119
C6	2.6238	3.1794	2.7975	1.5519	3.9716		5.2211	3.5804	2.8490	4.1649	2.1829	4.3217	2.1718	4.1162	1.0989	6.1066	1.1000	1.0980	5.3023	5.5447
C7	2.6238	3.1794	2.7975	3.9716	1.5519	5.2211		3.5804	4.1649	2.8490	4.3217	2.1829	4.1162	2.1718	6.1066	1.0989	5.3023	5.5447	1.1000	1.0980
H8	2.1972	1.1012	3.0900	2.8462	2.8462	3.5804	3.5804		1.7768	1.7768	2.6161	2.6161	3.8074	3.8074	4.4267	4.4267	4.1975	3.2324	4.1975	3.2324
H9	2.2095	1.0976	2.5249	2.8320	3.5419	2.8490	4.1649	1.7768		1.7677	3.1386	3.8159	3.8567	4.3605	3.8638	5.2102	3.1258	2.3008	4.3450	3.9108
H10	2.2095	1.0976	2.5249	3.5419	2.8320	4.1649	2.8490	1.7768	1.7677		3.8159	3.1386	4.3605	3.8567	5.2102	3.8638	4.3450	3.9108	3.1258	2.3008
H11	2.1847	2.7974	3.0775	1.1032	2.8352	2.1829	4.3217	2.6161	3.1386	3.8159		2.6646	1.7642	3.0582	2.5409	4.9871	3.1018	2.5371	4.8323	4.6381
H12	2.1847	2.7974	3.0775	2.8352	1.1032	4.3217	2.1829	2.6161	3.8159	3.1386	2.6646		3.0582	1.7642	4.9871	2.5409	4.8323	4.6381	3.1018	2.5371
H13	2.1766	3.5152	2.5302	1.1020	2.6850	2.1718	4.1162	3.8074	3.8567	4.3605	1.7642	3.0582		2.3418	2.4790	4.7254	2.5571	3.0991	4.3135	4.7805
H14	2.1766	3.5152	2.5302	2.6850	1.1020	4.1162	2.1718	3.8074	4.3605	3.8567	3.0582	1.7642	2.3418		4.7254	2.4790	4.3135	4.7805	2.5571	3.0991
H15	3.5660	4.1841	3.7871	2.1968	4.7452	1.0989	6.1066	4.4267	3.8638	5.2102	2.5409	4.9871	2.4790	4.7254		6.9109	1.7756	1.7709	6.2261	6.4988
H16	3.5660	4.1841	3.7871	4.7452	2.1968	6.1066	1.0989	4.4267	5.2102	3.8638	4.9871	2.5409	4.7254	2.4790	6.9109		6.2261	6.4988	1.7756	1.7709
H17	2.8631	3.5338	2.5899	2.1997	4.2461	1.1000	5.3023	4.1975	3.1258	4.3450	3.1018	4.8323	2.5571	4.3135	1.7756	6.2261		1.7756	5.1529	5.6838
H18	2.9449	2.9240	3.2148	2.2119	4.4017	1.0980	5.5447	3.2324	2.3008	3.9108	2.5371	4.6381	3.0991	4.7805	1.7709	6.4988	1.7756		5.6838	5.6575
H19	2.8631	3.5338	2.5899	4.2461	2.1997	5.3023	1.1000	4.1975	4.3450	3.1258	4.8323	3.1018	4.3135	2.5571	6.2261	1.7756	5.1529	5.6838		1.7756
H20	2.9449	2.9240	3.2148	4.4017	2.2119	5.5447	1.0980	3.2324	3.9108	2.3008	4.6381	2.5371	4.7805	3.0991	6.4988	1.7709	5.6838	5.6575	1.7756

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	110.457	C1	C2	H9	111.646
C1	C2	H10	111.646	C1	C4	C6	114.855
C1	C4	H11	108.915	C1	C4	H13	108.363
C1	C5	C7	114.855	C1	C5	H12	108.915
C1	C5	H14	108.363	C2	C1	H3	108.039
C2	C1	C4	111.728	C2	C1	C5	111.728
H3	C1	C4	107.525	H3	C1	C5	107.525
C4	C1	C5	110.090	C4	C6	H15	110.776
C4	C6	H17	110.936	C4	C6	H18	112.034
C5	C7	H16	110.776	C5	C7	H19	110.936
C5	C7	H20	112.034	C6	C4	H11	109.441
C6	C4	H13	108.652	C7	C5	H12	109.441
C7	C5	H14	108.652	H8	C2	H9	107.817
H8	C2	H10	107.817	H9	C2	H10	107.275
H11	C4	H13	106.267	H12	C5	H14	106.267
H15	C6	H17	107.699	H15	C6	H18	107.436
H16	C7	H19	107.699	H16	C7	H20	107.436
H17	C6	H18	107.771	H19	C7	H20	107.771

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.078
2	C	-0.544
3	H	0.098
4	C	-0.202
5	C	-0.202
6	C	-0.497
7	C	-0.497
8	H	0.135
9	H	0.145
10	H	0.145
11	H	0.117
12	H	0.117
13	H	0.125
14	H	0.125
15	H	0.143
16	H	0.143
17	H	0.140
18	H	0.146
19	H	0.140
20	H	0.146

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

	x	y	z	Total
	0.071	0.010	0.000	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.325	0.244	0.000
y	0.244	-42.255	0.000
z	0.000	0.000	-42.844

Traceless
	x	y	z
x	0.225	0.244	0.000
y	0.244	0.330	0.000
z	0.000	0.000	-0.554

Polar
3z²-r²	-1.109
x²-y²	-0.070
xy	0.244
xz	0.000
yz	0.000

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

	x	y	z
x	10.269	-0.154	0.000
y	-0.154	9.793	0.000
z	0.000	0.000	12.065

<r²> (average value of r²) Å²

<r²>	203.292
(<r²>)^1/2	14.258

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

using model chemistry: B3LYP/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 C6H14 (Pentane, 3-methyl-)

using model chemistry: B3LYP/CEP-121G

States and conformations

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