CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.442179
Energy at 298.15K	-235.457627
Nuclear repulsion energy	256.861330

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	2930	118.18
2	A'	3212	2919	99.47
3	A'	3204	2911	71.27
4	A'	3172	2882	53.52
5	A'	3154	2866	8.46
6	A'	3150	2862	40.64
7	A'	3139	2852	66.98
8	A'	3109	2825	8.40
9	A'	1636	1486	3.74
10	A'	1627	1478	11.08
11	A'	1612	1465	8.74
12	A'	1609	1462	2.85
13	A'	1541	1400	4.12
14	A'	1538	1398	3.25
15	A'	1497	1360	1.07
16	A'	1490	1354	0.08
17	A'	1412	1283	1.26
18	A'	1300	1181	0.09
19	A'	1263	1148	0.66
20	A'	1125	1023	0.10
21	A'	1043	948	0.73
22	A'	1025	931	1.88
23	A'	878	798	0.91
24	A'	815	741	1.86
25	A'	466	424	0.16
26	A'	411	373	0.05
27	A'	246	223	0.03
28	A'	215	195	0.00
29	A'	88	80	0.00
30	A"	3233	2938	32.96
31	A"	3215	2921	19.36
32	A"	3203	2910	38.87
33	A"	3159	2870	9.08
34	A"	3150	2862	40.94
35	A"	3129	2843	2.74
36	A"	1625	1476	2.46
37	A"	1618	1470	2.25
38	A"	1615	1468	0.48
39	A"	1600	1454	0.09
40	A"	1535	1395	1.99
41	A"	1519	1380	0.00
42	A"	1423	1293	1.46
43	A"	1383	1256	2.31
44	A"	1269	1153	5.51
45	A"	1137	1033	0.56
46	A"	1098	997	0.03
47	A"	1063	966	4.32
48	A"	939	853	0.03
49	A"	825	750	0.09
50	A"	485	441	0.03
51	A"	343	311	0.03
52	A"	289	263	0.00
53	A"	219	199	0.03
54	A"	78	71	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43675.6 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 39683.6 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 HF/6-311+G(3df,2p)

A	B	C
0.21960	0.06175	0.05311

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	-0.187	0.000
C2	1.298	-0.837	0.000
H3	-0.832	-0.983	0.000
C4	-0.322	0.664	1.256
C5	-0.322	0.664	-1.256
C6	-0.322	-0.106	2.575
C7	-0.322	-0.106	-2.575
H8	2.078	-0.080	0.000
H9	1.445	-1.463	0.870
H10	1.445	-1.463	-0.870
H11	0.430	1.450	1.298
H12	0.430	1.450	-1.298
H13	-1.279	1.168	1.155
H14	-1.279	1.168	-1.155
H15	-0.588	0.548	3.397
H16	-0.588	0.548	-3.397
H17	-1.043	-0.917	2.554
H18	0.648	-0.531	2.802
H19	-1.043	-0.917	-2.554
H20	0.648	-0.531	-2.802

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		1.5307	1.0897	1.5351	1.5351	2.5867	2.5867	2.1683	2.1765	2.1765	2.1519	2.1519	2.1414	2.1414	3.5117	3.5117	2.8225	2.9174	2.8225	2.9174
C2	1.5307		2.1346	2.5405	2.5405	3.1284	3.1284	1.0865	1.0824	1.0824	2.7688	2.7688	3.4627	3.4627	4.1252	4.1252	3.4651	2.8926	3.4651	2.8926
H3	1.0897	2.1346		2.1335	2.1335	2.7675	2.7675	3.0463	2.4843	2.4843	3.0323	3.0323	2.4819	2.4819	3.7344	3.7344	2.5631	3.2006	2.5631	3.2006
C4	1.5351	2.5405	2.1335		2.5122	1.5274	3.9077	2.8089	2.7923	3.4885	1.0879	2.7759	1.0860	2.6420	2.1609	4.6625	2.1690	2.1817	4.1874	4.3403
C5	1.5351	2.5405	2.1335	2.5122		3.9077	1.5274	2.8089	3.4885	2.7923	2.7759	1.0879	2.6420	1.0860	4.6625	2.1609	4.1874	4.3403	2.1690	2.1817
C6	2.5867	3.1284	2.7675	1.5274	3.9077		5.1497	3.5198	2.8051	4.1028	2.1486	4.2409	2.1345	4.0555	1.0842	6.0138	1.0855	1.0829	5.2420	5.4801
C7	2.5867	3.1284	2.7675	3.9077	1.5274	5.1497		3.5198	4.1028	2.8051	4.2409	2.1486	4.0555	2.1345	6.0138	1.0842	5.2420	5.4801	1.0855	1.0829
H8	2.1683	1.0865	3.0463	2.8089	2.8089	3.5198	3.5198		1.7522	1.7522	2.5964	2.5964	3.7625	3.7625	4.3640	4.3640	4.1183	3.1780	4.1183	3.1780
H9	2.1765	1.0824	2.4843	2.7923	3.4885	2.8051	4.1028	1.7522		1.7407	3.1142	3.7706	3.7976	4.2944	3.8164	5.1374	3.0533	2.2880	4.2676	3.8717
H10	2.1765	1.0824	2.4843	3.4885	2.7923	4.1028	2.8051	1.7522	1.7407		3.7706	3.1142	4.2944	3.7976	5.1374	3.8164	4.2676	3.8717	3.0533	2.2880
H11	2.1519	2.7688	3.0323	1.0879	2.7759	2.1486	4.2409	2.5964	3.1142	3.7706		2.5961	1.7375	3.0022	2.5014	4.8884	3.0574	2.4968	4.7546	4.5588
H12	2.1519	2.7688	3.0323	2.7759	1.0879	4.2409	2.1486	2.5964	3.7706	3.1142	2.5961		3.0022	1.7375	4.8884	2.5014	4.7546	4.5588	3.0574	2.4968
H13	2.1414	3.4627	2.4819	1.0860	2.6420	2.1345	4.0555	3.7625	3.7976	4.2944	1.7375	3.0022		2.3091	2.4272	4.6455	2.5219	3.0517	4.2606	4.7173
H14	2.1414	3.4627	2.4819	2.6420	1.0860	4.0555	2.1345	3.7625	4.2944	3.7976	3.0022	1.7375	2.3091		4.6455	2.4272	4.2606	4.7173	2.5219	3.0517
H15	3.5117	4.1252	3.7344	2.1609	4.6625	1.0842	6.0138	4.3640	3.8164	5.1374	2.5014	4.8884	2.4272	4.6455		6.7947	1.7508	1.7457	6.1454	6.4129
H16	3.5117	4.1252	3.7344	4.6625	2.1609	6.0138	1.0842	4.3640	5.1374	3.8164	4.8884	2.5014	4.6455	2.4272	6.7947		6.1454	6.4129	1.7508	1.7457
H17	2.8225	3.4651	2.5631	2.1690	4.1874	1.0855	5.2420	4.1183	3.0533	4.2676	3.0574	4.7546	2.5219	4.2606	1.7508	6.1454		1.7521	5.1071	5.6294
H18	2.9174	2.8926	3.2006	2.1817	4.3403	1.0829	5.4801	3.1780	2.2880	3.8717	2.4968	4.5588	3.0517	4.7173	1.7457	6.4129	1.7521		5.6294	5.6040
H19	2.8225	3.4651	2.5631	4.1874	2.1690	5.2420	1.0855	4.1183	4.2676	3.0533	4.7546	3.0574	4.2606	2.5219	6.1454	1.7508	5.1071	5.6294		1.7521
H20	2.9174	2.8926	3.2006	4.3403	2.1817	5.4801	1.0829	3.1780	3.8717	2.2880	4.5588	2.4968	4.7173	3.0517	6.4129	1.7457	5.6294	5.6040	1.7521

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	110.741	C1	C2	H9	111.650
C1	C2	H10	111.650	C1	C4	C6	115.265
C1	C4	H11	109.056	C1	C4	H13	108.346
C1	C5	C7	115.265	C1	C5	H12	109.056
C1	C5	H14	108.346	C2	C1	H3	107.908
C2	C1	C4	111.921	C2	C1	C5	111.921
H3	C1	C4	107.530	H3	C1	C5	107.530
C4	C1	C5	109.816	C4	C6	H15	110.523
C4	C6	H17	111.096	C4	C6	H18	112.281
C5	C7	H16	110.523	C5	C7	H19	111.096
C5	C7	H20	112.281	C6	C4	H11	109.326
C6	C4	H13	108.340	C7	C5	H12	109.326
C7	C5	H14	108.340	H8	C2	H9	107.777
H8	C2	H10	107.777	H9	C2	H10	107.045
H11	C4	H13	106.113	H12	C5	H14	106.113
H15	C6	H17	107.600	H15	C6	H18	107.330
H16	C7	H19	107.600	H16	C7	H20	107.330
H17	C6	H18	107.808	H19	C7	H20	107.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.553
2	C	-0.440
3	H	0.116
4	C	0.108
5	C	0.108
6	C	-0.458
7	C	-0.458
8	H	0.137
9	H	0.123
10	H	0.123
11	H	0.125
12	H	0.125
13	H	0.106
14	H	0.106
15	H	0.113
16	H	0.113
17	H	0.125
18	H	0.128
19	H	0.125
20	H	0.128

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

	x	y	z	Total
	-0.081	0.040	0.000	0.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.838	0.257	0.000
y	0.257	-42.157	0.000
z	0.000	0.000	-42.994

Traceless
	x	y	z
x	0.738	0.257	0.000
y	0.257	0.259	0.000
z	0.000	0.000	-0.997

Polar
3z²-r²	-1.993
x²-y²	0.319
xy	0.257
xz	0.000
yz	0.000

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

	x	y	z
x	9.795	-0.375	0.000
y	-0.375	9.821	0.000
z	0.000	0.000	12.005

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

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