CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-234.072093
Energy at 298.15K	-234.086499
Nuclear repulsion energy	250.342921

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3123	11.25
2	A'	3372	3120	7.43
3	A'	3368	3116	5.25
4	A'	3328	3080	9.05
5	A'	3245	3002	9.05
6	A'	3226	2984	12.11
7	A'	3212	2972	3.46
8	A'	3209	2969	1.26
9	A'	1658	1534	1.49
10	A'	1655	1531	4.60
11	A'	1645	1522	6.15
12	A'	1630	1508	0.10
13	A'	1535	1420	0.45
14	A'	1527	1413	0.81
15	A'	1460	1351	1.42
16	A'	1452	1343	3.78
17	A'	1370	1268	0.34
18	A'	1264	1169	0.09
19	A'	1221	1130	1.12
20	A'	1099	1017	0.40
21	A'	1026	950	2.09
22	A'	1012	936	5.12
23	A'	863	799	3.14
24	A'	798	738	5.86
25	A'	439	406	0.62
26	A'	379	351	0.16
27	A'	205	190	0.06
28	A'	197	182	0.04
29	A'	77	71	0.00
30	A"	3377	3124	1.87
31	A"	3373	3121	1.76
32	A"	3368	3116	2.85
33	A"	3326	3077	0.07
34	A"	3226	2985	0.19
35	A"	3209	2969	6.75
36	A"	1654	1530	1.41
37	A"	1650	1526	1.07
38	A"	1648	1525	0.13
39	A"	1624	1503	0.13
40	A"	1530	1415	0.02
41	A"	1476	1365	1.19
42	A"	1380	1277	6.76
43	A"	1351	1250	5.78
44	A"	1229	1137	8.81
45	A"	1113	1030	1.70
46	A"	1077	997	0.36
47	A"	1045	967	7.19
48	A"	922	853	0.01
49	A"	814	753	0.08
50	A"	455	421	0.10
51	A"	304	281	0.06
52	A"	239	222	0.00
53	A"	202	187	0.02
54	A"	85	79	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44260.5 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 40949.8 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 BLYP/STO-3G

A	B	C
0.20561	0.05879	0.05070

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	-0.192	0.000
C2	1.393	-0.774	0.000
H3	-0.785	-1.048	0.000
C4	-0.351	0.678	1.295
C5	-0.351	0.678	-1.295
C6	-0.351	-0.146	2.631
C7	-0.351	-0.146	-2.631
H8	2.139	0.047	0.000
H9	1.566	-1.402	0.896
H10	1.566	-1.402	-0.896
H11	0.407	1.489	1.362
H12	0.407	1.489	-1.362
H13	-1.344	1.166	1.180
H14	-1.344	1.166	-1.180
H15	-0.608	0.512	3.485
H16	-0.608	0.512	-3.485
H17	-1.099	-0.964	2.586
H18	0.643	-0.594	2.829
H19	-1.099	-0.964	-2.586
H20	0.643	-0.594	-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		1.5744	1.1155	1.5851	1.5851	2.6462	2.6462	2.2213	2.2232	2.2232	2.2154	2.2154	2.2046	2.2046	3.5962	3.5962	2.8888	2.9446	2.8888	2.9446
C2	1.5744		2.1959	2.6128	2.6128	3.2184	3.2184	1.1088	1.1079	1.1079	2.8193	2.8193	3.5564	3.5564	4.2198	4.2198	3.5968	2.9321	3.5968	2.9321
H3	1.1155	2.1959		2.2005	2.2005	2.8146	2.8146	3.1224	2.5412	2.5412	3.1163	3.1163	2.5697	2.5697	3.8225	3.8225	2.6067	3.2012	2.6067	3.2012
C4	1.5851	2.6128	2.2005		2.5898	1.5697	4.0113	2.8766	2.8566	3.5779	1.1124	2.8795	1.1124	2.7110	2.2115	4.7899	2.2186	2.2265	4.2801	4.4282
C5	1.5851	2.6128	2.2005	2.5898		4.0113	1.5697	2.8766	3.5779	2.8566	2.8795	1.1124	2.7110	1.1124	4.7899	2.2115	4.2801	4.4282	2.2186	2.2265
C6	2.6462	3.2184	2.8146	1.5697	4.0113		5.2616	3.6275	2.8744	4.2061	2.2044	4.3808	2.1936	4.1509	1.1090	6.1567	1.1087	1.1079	5.3336	5.5673
C7	2.6462	3.2184	2.8146	4.0113	1.5697	5.2616		3.6275	4.2061	2.8744	4.3808	2.2044	4.1509	2.1936	6.1567	1.1090	5.3336	5.5673	1.1087	1.1079
H8	2.2213	1.1088	3.1224	2.8766	2.8766	3.6275	3.6275		1.7974	1.7974	2.6332	2.6332	3.8439	3.8439	4.4619	4.4619	4.2655	3.2635	4.2655	3.2635
H9	2.2232	1.1079	2.5412	2.8566	3.5779	2.8744	4.2061	1.7974		1.7920	3.1494	3.8471	3.8914	4.4014	3.8853	5.2523	3.1862	2.2894	4.4070	3.9217
H10	2.2232	1.1079	2.5412	3.5779	2.8566	4.2061	2.8744	1.7974	1.7920		3.8471	3.1494	4.4014	3.8914	5.2523	3.8853	4.4070	3.9217	3.1862	2.2894
H11	2.2154	2.8193	3.1163	1.1124	2.8795	2.2044	4.3808	2.6332	3.1494	3.8471		2.7239	1.7900	3.1037	2.5480	5.0477	3.1279	2.5583	4.8861	4.6856
H12	2.2154	2.8193	3.1163	2.8795	1.1124	4.3808	2.2044	2.6332	3.8471	3.1494	2.7239		3.1037	1.7900	5.0477	2.5480	4.8861	4.6856	3.1279	2.5583
H13	2.2046	3.5564	2.5697	1.1124	2.7110	2.1936	4.1509	3.8439	3.8914	4.4014	1.7900	3.1037		2.3601	2.5065	4.7680	2.5638	3.1243	4.3338	4.8077
H14	2.2046	3.5564	2.5697	2.7110	1.1124	4.1509	2.1936	3.8439	4.4014	3.8914	3.1037	1.7900	2.3601		4.7680	2.5065	4.3338	4.8077	2.5638	3.1243
H15	3.5962	4.2198	3.8225	2.2115	4.7899	1.1090	6.1567	4.4619	3.8853	5.2523	2.5480	5.0477	2.5065	4.7680		6.9704	1.7966	1.7941	6.2678	6.5310
H16	3.5962	4.2198	3.8225	4.7899	2.2115	6.1567	1.1090	4.4619	5.2523	3.8853	5.0477	2.5480	4.7680	2.5065	6.9704		6.2678	6.5310	1.7966	1.7941
H17	2.8888	3.5968	2.6067	2.2186	4.2801	1.1087	5.3336	4.2655	3.1862	4.4070	3.1279	4.8861	2.5638	4.3338	1.7966	6.2678		1.7970	5.1729	5.7004
H18	2.9446	2.9321	3.2012	2.2265	4.4282	1.1079	5.5673	3.2635	2.2894	3.9217	2.5583	4.6856	3.1243	4.8077	1.7941	6.5310	1.7970		5.7004	5.6574
H19	2.8888	3.5968	2.6067	4.2801	2.2186	5.3336	1.1087	4.2655	4.4070	3.1862	4.8861	3.1279	4.3338	2.5638	6.2678	1.7966	5.1729	5.7004		1.7970
H20	2.9446	2.9321	3.2012	4.4282	2.2265	5.5673	1.1079	3.2635	3.9217	2.2894	4.6856	2.5583	4.8077	3.1243	6.5310	1.7941	5.7004	5.6574	1.7970

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	110.562	C1	C2	H9	110.757
C1	C2	H10	110.757	C1	C4	C6	114.028
C1	C4	H11	109.172	C1	C4	H13	108.355
C1	C5	C7	114.028	C1	C5	H12	109.172
C1	C5	H14	108.355	C2	C1	H3	108.229
C2	C1	C4	111.580	C2	C1	C5	111.580
H3	C1	C4	107.872	H3	C1	C5	107.872
C4	C1	C5	109.556	C4	C6	H15	110.114
C4	C6	H17	110.678	C4	C6	H18	111.347
C5	C7	H16	110.114	C5	C7	H19	110.678
C5	C7	H20	111.347	C6	C4	H11	109.368
C6	C4	H13	108.548	C7	C5	H12	109.368
C7	C5	H14	108.548	H8	C2	H9	108.359
H8	C2	H10	108.359	H9	C2	H10	107.952
H11	C4	H13	107.141	H12	C5	H14	107.141
H15	C6	H17	108.216	H15	C6	H18	108.057
H16	C7	H19	108.216	H16	C7	H20	108.057
H17	C6	H18	108.328	H19	C7	H20	108.328

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.044
2	C	-0.214
3	H	0.062
4	C	-0.126
5	C	-0.126
6	C	-0.213
7	C	-0.213
8	H	0.067
9	H	0.069
10	H	0.069
11	H	0.064
12	H	0.064
13	H	0.064
14	H	0.064
15	H	0.070
16	H	0.070
17	H	0.068
18	H	0.069
19	H	0.068
20	H	0.069

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

	x	y	z	Total
	-0.033	0.027	0.000	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.505	0.139	0.000
y	0.139	-38.575	0.000
z	0.000	0.000	-38.989

Traceless
	x	y	z
x	0.277	0.139	0.000
y	0.139	0.172	0.000
z	0.000	0.000	-0.449

Polar
3z²-r²	-0.898
x²-y²	0.070
xy	0.139
xz	0.000
yz	0.000

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

	x	y	z
x	4.831	-0.159	0.000
y	-0.159	4.741	0.000
z	0.000	0.000	5.919

<r²> (average value of r²) Å²

<r²>	246.630
(<r²>)^1/2	15.704

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

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