CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-236.740723
Energy at 298.15K	-236.755568
Nuclear repulsion energy	254.831911

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3020	68.67
2	A'	3055	3013	51.84
3	A'	3051	3009	34.65
4	A'	2998	2957	49.02
5	A'	2980	2939	15.46
6	A'	2974	2934	21.33
7	A'	2956	2916	65.52
8	A'	2923	2883	12.47
9	A'	1479	1459	5.76
10	A'	1471	1451	7.51
11	A'	1459	1439	11.74
12	A'	1449	1429	0.91
13	A'	1376	1357	1.91
14	A'	1372	1353	6.50
15	A'	1336	1318	1.41
16	A'	1325	1306	0.21
17	A'	1267	1250	1.12
18	A'	1163	1147	0.13
19	A'	1148	1132	0.89
20	A'	1052	1038	0.06
21	A'	954	941	2.88
22	A'	934	921	2.36
23	A'	801	790	1.28
24	A'	751	741	5.28
25	A'	426	420	0.22
26	A'	379	374	0.16
27	A'	220	217	0.01
28	A'	199	197	0.01
29	A'	80	79	0.00
30	A"	3067	3025	15.19
31	A"	3059	3017	31.99
32	A"	3054	3012	6.60
33	A"	2991	2950	0.03
34	A"	2979	2938	41.61
35	A"	2950	2910	0.25
36	A"	1470	1450	5.41
37	A"	1465	1445	0.07
38	A"	1463	1443	0.80
39	A"	1439	1419	0.04
40	A"	1370	1352	2.88
41	A"	1343	1325	0.38
42	A"	1271	1254	0.91
43	A"	1238	1221	3.82
44	A"	1142	1127	6.29
45	A"	1029	1015	3.36
46	A"	1016	1002	0.27
47	A"	963	950	7.95
48	A"	869	857	0.09
49	A"	748	738	0.31
50	A"	440	434	0.39
51	A"	306	302	0.02
52	A"	266	263	0.03
53	A"	215	212	0.09
54	A"	84	83	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40439.4 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 39885.3 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/6-31G**

A	B	C
0.21649	0.06105	0.05257

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	-0.184	0.000
C2	1.302	-0.837	0.000
H3	-0.849	-0.994	0.000
C4	-0.324	0.669	1.266
C5	-0.324	0.669	-1.266
C6	-0.324	-0.111	2.586
C7	-0.324	-0.111	-2.586
H8	2.093	-0.065	0.000
H9	1.456	-1.473	0.886
H10	1.456	-1.473	-0.886
H11	0.445	1.466	1.306
H12	0.445	1.466	-1.306
H13	-1.293	1.191	1.160
H14	-1.293	1.191	-1.160
H15	-0.560	0.549	3.436
H16	-0.560	0.549	-3.436
H17	-1.078	-0.917	2.572
H18	0.654	-0.575	2.794
H19	-1.078	-0.917	-2.572
H20	0.654	-0.575	-2.794

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		1.5371	1.1108	1.5440	1.5440	2.5972	2.5972	2.1856	2.1990	2.1990	2.1706	2.1706	2.1644	2.1644	3.5447	3.5447	2.8509	2.9180	2.8509	2.9180
C2	1.5371		2.1564	2.5520	2.5520	3.1392	3.1392	1.1053	1.1017	1.1017	2.7824	2.7824	3.4920	3.4920	4.1466	4.1466	3.5046	2.8805	3.5046	2.8805
H3	1.1108	2.1564		2.1552	2.1552	2.7823	2.7823	3.0850	2.5150	2.5150	3.0711	3.0711	2.5139	2.5139	3.7779	3.7779	2.5829	3.2005	2.5829	3.2005
C4	1.5440	2.5520	2.1552		2.5312	1.5334	3.9295	2.8250	2.8106	3.5194	1.1078	2.7997	1.1063	2.6635	2.1867	4.7092	2.1887	2.2003	4.2200	4.3575
C5	1.5440	2.5520	2.1552	2.5312		3.9295	1.5334	2.8250	3.5194	2.8106	2.7997	1.1078	2.6635	1.1063	4.7092	2.1867	4.2200	4.3575	2.1887	2.2003
C6	2.5972	3.1392	2.7823	1.5334	3.9295		5.1712	3.5394	2.8122	4.1322	2.1714	4.2687	2.1611	4.0820	1.1023	6.0624	1.1038	1.1022	5.2739	5.4878
C7	2.5972	3.1392	2.7823	3.9295	1.5334	5.1712		3.5394	4.1322	2.8122	4.2687	2.1714	4.0820	2.1611	6.0624	1.1023	5.2739	5.4878	1.1038	1.1022
H8	2.1856	1.1053	3.0850	2.8250	2.8250	3.5394	3.5394		1.7816	1.7816	2.6006	2.6006	3.7933	3.7933	4.3842	4.3842	4.1704	3.1842	4.1704	3.1842
H9	2.1990	1.1017	2.5150	2.8106	3.5194	2.8122	4.1322	1.7816		1.7726	3.1358	3.8030	3.8381	4.3407	3.8279	5.1803	3.0932	2.2561	4.3225	3.8726
H10	2.1990	1.1017	2.5150	3.5194	2.8106	4.1322	2.8122	1.7816	1.7726		3.8030	3.1358	4.3407	3.8381	5.1803	3.8279	4.3225	3.8726	3.0932	2.2561
H11	2.1706	2.7824	3.0711	1.1078	2.7997	2.1714	4.2687	2.6006	3.1358	3.8030		2.6119	1.7661	3.0293	2.5275	4.9333	3.0982	2.5344	4.7991	4.5848
H12	2.1706	2.7824	3.0711	2.7997	1.1078	4.2687	2.1714	2.6006	3.8030	3.1358	2.6119		3.0293	1.7661	4.9333	2.5275	4.7991	4.5848	3.0982	2.5344
H13	2.1644	3.4920	2.5139	1.1063	2.6635	2.1611	4.0820	3.7933	3.8381	4.3407	1.7661	3.0293		2.3191	2.4765	4.6980	2.5467	3.0960	4.2911	4.7483
H14	2.1644	3.4920	2.5139	2.6635	1.1063	4.0820	2.1611	3.7933	4.3407	3.8381	3.0293	1.7661	2.3191		4.6980	2.4765	4.2911	4.7483	2.5467	3.0960
H15	3.5447	4.1466	3.7779	2.1867	4.7092	1.1023	6.0624	4.3842	3.8279	5.1803	2.5275	4.9333	2.4765	4.6980		6.8723	1.7792	1.7745	6.2056	6.4465
H16	3.5447	4.1466	3.7779	4.7092	2.1867	6.0624	1.1023	4.3842	5.1803	3.8279	4.9333	2.5275	4.6980	2.4765	6.8723		6.2056	6.4465	1.7792	1.7745
H17	2.8509	3.5046	2.5829	2.1887	4.2200	1.1038	5.2739	4.1704	3.0932	4.3225	3.0982	4.7991	2.5467	4.2911	1.7792	6.2056		1.7794	5.1431	5.6489
H18	2.9180	2.8805	3.2005	2.2003	4.3575	1.1022	5.4878	3.1842	2.2561	3.8726	2.5344	4.5848	3.0960	4.7483	1.7745	6.4465	1.7794		5.6489	5.5888
H19	2.8509	3.5046	2.5829	4.2200	2.1887	5.2739	1.1038	4.1704	4.3225	3.0932	4.7991	3.0982	4.2911	2.5467	6.2056	1.7792	5.1431	5.6489		1.7794
H20	2.9180	2.8805	3.2005	4.3575	2.2003	5.4878	1.1022	3.1842	3.8726	2.2561	4.5848	2.5344	4.7483	3.0960	6.4465	1.7745	5.6489	5.5888	1.7794

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	110.546	C1	C2	H9	111.823
C1	C2	H10	111.823	C1	C4	C6	115.120
C1	C4	H11	108.765	C1	C4	H13	108.367
C1	C5	C7	115.120	C1	C5	H12	108.765
C1	C5	H14	108.367	C2	C1	H3	107.971
C2	C1	C4	111.844	C2	C1	C5	111.844
H3	C1	C4	107.426	H3	C1	C5	107.426
C4	C1	C5	110.105	C4	C6	H15	111.065
C4	C6	H17	111.137	C4	C6	H18	112.164
C5	C7	H16	111.065	C5	C7	H19	111.137
C5	C7	H20	112.164	C6	C4	H11	109.543
C6	C4	H13	108.826	C7	C5	H12	109.543
C7	C5	H14	108.826	H8	C2	H9	107.657
H8	C2	H10	107.657	H9	C2	H10	107.122
H11	C4	H13	105.811	H12	C5	H14	105.811
H15	C6	H17	107.503	H15	C6	H18	107.214
H16	C7	H19	107.503	H16	C7	H20	107.214
H17	C6	H18	107.531	H19	C7	H20	107.531

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.067
2	C	-0.360
3	H	0.096
4	C	-0.201
5	C	-0.201
6	C	-0.372
7	C	-0.372
8	H	0.113
9	H	0.117
10	H	0.117
11	H	0.105
12	H	0.105
13	H	0.105
14	H	0.105
15	H	0.117
16	H	0.117
17	H	0.118
18	H	0.121
19	H	0.118
20	H	0.121

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

	x	y	z	Total
	-0.046	0.019	0.000	0.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.197	0.124	0.000
y	0.124	-41.390	0.000
z	0.000	0.000	-41.647

Traceless
	x	y	z
x	0.321	0.124	0.000
y	0.124	0.032	0.000
z	0.000	0.000	-0.353

Polar
3z²-r²	-0.706
x²-y²	0.192
xy	0.124
xz	0.000
yz	0.000

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

	x	y	z
x	9.335	-0.327	0.000
y	-0.327	9.268	0.000
z	0.000	0.000	11.582

<r²> (average value of r²) Å²

<r²>	240.398
(<r²>)^1/2	15.505

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

using model chemistry: PBEPBE/6-31G**

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/6-31G**

States and conformations

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