CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-234.625645
Energy at 298.15K	-234.640892
HF Energy	-234.067736
Nuclear repulsion energy	254.500525

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3023	65.11
2	A'	3151	3008	71.07
3	A'	3148	3005	7.09
4	A'	3111	2969	33.36
5	A'	3083	2943	4.97
6	A'	3077	2937	14.71
7	A'	3068	2928	47.32
8	A'	3053	2914	3.80
9	A'	1619	1545	6.39
10	A'	1607	1534	9.45
11	A'	1598	1525	12.64
12	A'	1587	1515	0.55
13	A'	1496	1428	5.11
14	A'	1481	1413	5.94
15	A'	1444	1379	0.67
16	A'	1420	1355	1.47
17	A'	1369	1307	0.66
18	A'	1260	1203	0.06
19	A'	1207	1152	1.44
20	A'	1053	1005	0.28
21	A'	1022	976	1.53
22	A'	982	937	3.67
23	A'	856	817	2.85
24	A'	777	742	3.59
25	A'	447	427	0.22
26	A'	396	378	0.14
27	A'	234	224	0.04
28	A'	206	197	0.02
29	A'	87	83	0.00
30	A"	3170	3026	8.12
31	A"	3157	3013	19.84
32	A"	3149	3005	21.47
33	A"	3102	2961	0.08
34	A"	3082	2942	29.29
35	A"	3062	2922	0.69
36	A"	1609	1536	5.50
37	A"	1602	1529	0.27
38	A"	1597	1525	0.52
39	A"	1578	1506	0.02
40	A"	1491	1423	5.39
41	A"	1425	1360	0.14
42	A"	1377	1314	0.18
43	A"	1346	1285	1.02
44	A"	1223	1168	4.65
45	A"	1108	1057	2.64
46	A"	1067	1018	7.24
47	A"	1011	965	3.71
48	A"	886	846	0.01
49	A"	809	772	0.35
50	A"	471	449	0.53
51	A"	334	319	0.04
52	A"	276	263	0.02
53	A"	222	212	0.04
54	A"	90	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42623.3 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 40683.9 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 MP2/3-21G

A	B	C
0.21511	0.06077	0.05250

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.207	0.000
C2	-1.546	0.108	0.000
H3	0.289	1.270	0.000
C4	0.603	-0.453	1.271
C5	0.603	-0.453	-1.271
C6	0.230	0.271	2.591
C7	0.230	0.271	-2.591
H8	-1.843	-0.949	0.000
H9	-1.973	0.590	0.885
H10	-1.973	0.590	-0.885
H11	0.268	-1.499	1.312
H12	0.268	-1.499	-1.312
H13	1.697	-0.464	1.170
H14	1.697	-0.464	-1.170
H15	0.735	-0.198	3.443
H16	0.735	-0.198	-3.443
H17	0.540	1.322	2.543
H18	-0.848	0.236	2.772
H19	0.540	1.322	-2.543
H20	-0.848	0.236	-2.772

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		1.5493	1.1011	1.5540	1.5540	2.6016	2.6016	2.1757	2.1965	2.1965	2.1692	2.1692	2.1675	2.1675	3.5434	3.5434	2.8286	2.8989	2.8286	2.8989
C2	1.5493		2.1716	2.5589	2.5589	3.1455	3.1455	1.0976	1.0947	1.0947	2.7560	2.7560	3.4946	3.4946	4.1410	4.1410	3.5059	2.8614	3.5059	2.8614
H3	1.1011	2.1716		2.1640	2.1640	2.7769	2.7769	3.0767	2.5224	2.5224	3.0642	3.0642	2.5213	2.5213	3.7690	3.7690	2.5558	3.1693	2.5558	3.1693
C4	1.5540	2.5589	2.1640		2.5422	1.5507	3.9467	2.8007	2.8058	3.5176	1.0991	2.8071	1.0988	2.6750	2.1903	4.7223	2.1847	2.1981	4.2074	4.3504
C5	1.5540	2.5589	2.1640	2.5422		3.9467	1.5507	2.8007	3.5176	2.8058	2.8071	1.0991	2.6750	1.0988	4.7223	2.1903	4.2074	4.3504	2.1847	2.1981
C6	2.6016	3.1455	2.7769	1.5507	3.9467		5.1812	3.5356	2.8047	4.1279	2.1842	4.2859	2.1701	4.1027	1.0959	6.0724	1.0962	1.0941	5.2490	5.4701
C7	2.6016	3.1455	2.7769	3.9467	1.5507	5.1812		3.5356	4.1279	2.8047	4.2859	2.1842	4.1027	2.1701	6.0724	1.0959	5.2490	5.4701	1.0962	1.0941
H8	2.1757	1.0976	3.0767	2.8007	2.8007	3.5356	3.5356		1.7797	1.7797	2.5460	2.5460	3.7598	3.7598	4.3659	4.3659	4.1595	3.1746	4.1595	3.1746
H9	2.1965	1.0947	2.5224	2.8058	3.5176	2.8047	4.1279	1.7797		1.7706	3.0934	3.7704	3.8290	4.3364	3.8073	5.1659	3.0983	2.2252	4.3133	3.8429
H10	2.1965	1.0947	2.5224	3.5176	2.8058	4.1279	2.8047	1.7797	1.7706		3.7704	3.0934	4.3364	3.8290	5.1659	3.8073	4.3133	3.8429	3.0983	2.2252
H11	2.1692	2.7560	3.0642	1.0991	2.8071	2.1842	4.2859	2.5460	3.0934	3.7704		2.6245	1.7704	3.0455	2.5394	4.9516	3.0900	2.5271	4.7849	4.5756
H12	2.1692	2.7560	3.0642	2.8071	1.0991	4.2859	2.1842	2.5460	3.7704	3.0934	2.6245		3.0455	1.7704	4.9516	2.5394	4.7849	4.5756	3.0900	2.5271
H13	2.1675	3.4946	2.5213	1.0988	2.6750	2.1701	4.1027	3.7598	3.8290	4.3364	1.7704	3.0455		2.3398	2.4820	4.7191	2.5324	3.0874	4.2794	4.7438
H14	2.1675	3.4946	2.5213	2.6750	1.0988	4.1027	2.1701	3.7598	4.3364	3.8290	3.0455	1.7704	2.3398		4.7191	2.4820	4.2794	4.7438	2.5324	3.0874
H15	3.5434	4.1410	3.7690	2.1903	4.7223	1.0959	6.0724	4.3659	3.8073	5.1659	2.5394	4.9516	2.4820	4.7191		6.8850	1.7773	1.7731	6.1786	6.4276
H16	3.5434	4.1410	3.7690	4.7223	2.1903	6.0724	1.0959	4.3659	5.1659	3.8073	4.9516	2.5394	4.7191	2.4820	6.8850		6.1786	6.4276	1.7773	1.7731
H17	2.8286	3.5059	2.5558	2.1847	4.2074	1.0962	5.2490	4.1595	3.0983	4.3133	3.0900	4.7849	2.5324	4.2794	1.7773	6.1786		1.7770	5.0859	5.5995
H18	2.8989	2.8614	3.1693	2.1981	4.3504	1.0941	5.4701	3.1746	2.2252	3.8429	2.5271	4.5756	3.0874	4.7438	1.7731	6.4276	1.7770		5.5995	5.5440
H19	2.8286	3.5059	2.5558	4.2074	2.1847	5.2490	1.0962	4.1595	4.3133	3.0983	4.7849	3.0900	4.2794	2.5324	6.1786	1.7773	5.0859	5.5995		1.7770
H20	2.8989	2.8614	3.1693	4.3504	2.1981	5.4701	1.0941	3.1746	3.8429	2.2252	4.5756	2.5271	4.7438	3.0874	6.4276	1.7731	5.5995	5.5440	1.7770

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	109.379	C1	C2	H9	111.178
C1	C2	H10	111.178	C1	C4	C6	113.849
C1	C4	H11	108.474	C1	C4	H13	108.357
C1	C5	C7	113.849	C1	C5	H12	108.474
C1	C5	H14	108.357	C2	C1	H3	108.861
C2	C1	C4	111.089	C2	C1	C5	111.089
H3	C1	C4	107.966	H3	C1	C5	107.966
C4	C1	C5	109.760	C4	C6	H15	110.524
C4	C6	H17	110.065	C4	C6	H18	111.253
C5	C7	H16	110.524	C5	C7	H19	110.065
C5	C7	H20	111.253	C6	C4	H11	109.861
C6	C4	H13	108.777	C7	C5	H12	109.861
C7	C5	H14	108.777	H8	C2	H9	108.544
H8	C2	H10	108.544	H9	C2	H10	107.937
H11	C4	H13	107.314	H12	C5	H14	107.314
H15	C6	H17	108.343	H15	C6	H18	108.117
H16	C7	H19	108.343	H16	C7	H20	108.117
H17	C6	H18	108.452	H19	C7	H20	108.452

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.235	0.157
2	C	-0.517	-0.432
3	H	0.178	0.024
4	C	-0.346	-0.068
5	C	-0.346	-0.068
6	C	-0.535	-0.204
7	C	-0.535	-0.204
8	H	0.174	0.120
9	H	0.184	0.109
10	H	0.184	0.109
11	H	0.176	0.030
12	H	0.176	0.030
13	H	0.180	0.024
14	H	0.180	0.024
15	H	0.181	0.064
16	H	0.181	0.064
17	H	0.178	0.050
18	H	0.182	0.059
19	H	0.178	0.050
20	H	0.182	0.059

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

	x	y	z	Total
	0.044	0.010	0.000	0.045
CHELPG
AIM
ESP	-0.030	0.018	0.000	0.035

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.130	0.000	0.000
y	0.000	-42.821	0.150
z	0.000	0.150	-42.614

Traceless
	x	y	z
x	-0.413	0.000	0.000
y	0.000	0.051	0.150
z	0.000	0.150	0.362

Polar
3z²-r²	0.724
x²-y²	-0.309
xy	0.000
xz	0.000
yz	0.150

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

	x	y	z
x	10.039	0.000	0.000
y	0.000	8.529	0.023
z	0.000	0.023	8.084

<r²> (average value of r²) Å²

<r²>	241.402
(<r²>)^1/2	15.537

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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