CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-235.449081
Energy at 298.15K	-235.464500
HF Energy	-235.449081
Nuclear repulsion energy	256.917482

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	2918	118.98
2	A'	3214	2907	98.49
3	A'	3205	2899	72.94
4	A'	3174	2871	53.11
5	A'	3155	2854	8.00
6	A'	3152	2851	45.61
7	A'	3141	2841	65.36
8	A'	3112	2815	8.41
9	A'	1635	1479	3.51
10	A'	1626	1471	10.63
11	A'	1611	1458	8.65
12	A'	1608	1455	2.69
13	A'	1541	1394	4.10
14	A'	1538	1391	3.16
15	A'	1499	1356	1.05
16	A'	1492	1350	0.06
17	A'	1414	1279	1.28
18	A'	1302	1178	0.08
19	A'	1264	1144	0.64
20	A'	1125	1018	0.11
21	A'	1044	945	0.69
22	A'	1026	928	1.88
23	A'	879	795	0.90
24	A'	815	738	1.81
25	A'	467	422	0.16
26	A'	411	371	0.06
27	A'	246	222	0.03
28	A'	214	194	0.00
29	A'	88	79	0.00
30	A"	3235	2926	33.51
31	A"	3216	2909	19.27
32	A"	3204	2898	38.88
33	A"	3161	2859	7.66
34	A"	3151	2851	42.65
35	A"	3132	2833	2.70
36	A"	1624	1469	2.38
37	A"	1617	1463	2.15
38	A"	1614	1460	0.57
39	A"	1600	1447	0.09
40	A"	1535	1389	1.92
41	A"	1520	1375	0.00
42	A"	1425	1289	1.49
43	A"	1385	1253	2.30
44	A"	1270	1149	5.50
45	A"	1138	1030	0.52
46	A"	1099	994	0.01
47	A"	1064	963	4.26
48	A"	939	849	0.03
49	A"	826	747	0.08
50	A"	486	439	0.02
51	A"	343	310	0.03
52	A"	289	261	0.00
53	A"	219	198	0.02
54	A"	78	70	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43695.6 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 39527.1 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/daug-cc-pVTZ

A	B	C
0.21972	0.06177	0.05312

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	-0.186	0.000
C2	1.297	-0.838	0.000
H3	-0.832	-0.982	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	2.077	-0.083	0.000
H9	1.443	-1.464	0.870
H10	1.443	-1.464	-0.870
H11	0.429	1.450	1.298
H12	0.429	1.450	-1.298
H13	-1.278	1.167	1.154
H14	-1.278	1.167	-1.154
H15	-0.589	0.549	3.396
H16	-0.589	0.549	-3.396
H17	-1.042	-0.917	2.553
H18	0.648	-0.530	2.802
H19	-1.042	-0.917	-2.553
H20	0.648	-0.530	-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		1.5302	1.0893	1.5347	1.5347	2.5865	2.5865	2.1676	2.1757	2.1757	2.1513	2.1513	2.1406	2.1406	3.5110	3.5110	2.8220	2.9173	2.8220	2.9173
C2	1.5302		2.1333	2.5403	2.5403	3.1280	3.1280	1.0864	1.0822	1.0822	2.7694	2.7694	3.4619	3.4619	4.1249	4.1249	3.4635	2.8926	3.4635	2.8926
H3	1.0893	2.1333		2.1324	2.1324	2.7671	2.7671	3.0450	2.4827	2.4827	3.0311	3.0311	2.4802	2.4802	3.7334	3.7334	2.5627	3.2008	2.5627	3.2008
C4	1.5347	2.5403	2.1324		2.5120	1.5268	3.9072	2.8090	2.7916	3.4879	1.0876	2.7755	1.0857	2.6416	2.1601	4.6615	2.1682	2.1809	4.1867	4.3397
C5	1.5347	2.5403	2.1324	2.5120		3.9072	1.5268	2.8090	3.4879	2.7916	2.7755	1.0876	2.6416	1.0857	4.6615	2.1601	4.1867	4.3397	2.1682	2.1809
C6	2.5865	3.1280	2.7671	1.5268	3.9072		5.1492	3.5192	2.8044	4.1021	2.1477	4.2402	2.1336	4.0547	1.0840	6.0127	1.0853	1.0827	5.2414	5.4798
C7	2.5865	3.1280	2.7671	3.9072	1.5268	5.1492		3.5192	4.1021	2.8044	4.2402	2.1477	4.0547	2.1336	6.0127	1.0840	5.2414	5.4798	1.0853	1.0827
H8	2.1676	1.0864	3.0450	2.8090	2.8090	3.5192	3.5192		1.7521	1.7521	2.5976	2.5976	3.7624	3.7624	4.3639	4.3639	4.1167	3.1772	4.1167	3.1772
H9	2.1757	1.0822	2.4827	2.7916	3.4879	2.8044	4.1021	1.7521		1.7406	3.1146	3.7708	3.7963	4.2930	3.8161	5.1368	3.0509	2.2884	4.2657	3.8718
H10	2.1757	1.0822	2.4827	3.4879	2.7916	4.1021	2.8044	1.7521	1.7406		3.7708	3.1146	4.2930	3.7963	5.1368	3.8161	4.2657	3.8718	3.0509	2.2884
H11	2.1513	2.7694	3.0311	1.0876	2.7755	2.1477	4.2402	2.5976	3.1146	3.7708		2.5958	1.7370	3.0017	2.5003	4.8872	3.0564	2.4956	4.7536	4.5580
H12	2.1513	2.7694	3.0311	2.7755	1.0876	4.2402	2.1477	2.5976	3.7708	3.1146	2.5958		3.0017	1.7370	4.8872	2.5003	4.7536	4.5580	3.0564	2.4956
H13	2.1406	3.4619	2.4802	1.0857	2.6416	2.1336	4.0547	3.7624	3.7963	4.2930	1.7370	3.0017		2.3087	2.4258	4.6440	2.5210	3.0506	4.2597	4.7164
H14	2.1406	3.4619	2.4802	2.6416	1.0857	4.0547	2.1336	3.7624	4.2930	3.7963	3.0017	1.7370	2.3087		4.6440	2.4258	4.2597	4.7164	2.5210	3.0506
H15	3.5110	4.1249	3.7334	2.1601	4.6615	1.0840	6.0127	4.3639	3.8161	5.1368	2.5003	4.8872	2.4258	4.6440		6.7928	1.7507	1.7456	6.1442	6.4120
H16	3.5110	4.1249	3.7334	4.6615	2.1601	6.0127	1.0840	4.3639	5.1368	3.8161	4.8872	2.5003	4.6440	2.4258	6.7928		6.1442	6.4120	1.7507	1.7456
H17	2.8220	3.4635	2.5627	2.1682	4.1867	1.0853	5.2414	4.1167	3.0509	4.2657	3.0564	4.7536	2.5210	4.2597	1.7507	6.1442		1.7519	5.1064	5.6290
H18	2.9173	2.8926	3.2008	2.1809	4.3397	1.0827	5.4798	3.1772	2.2884	3.8718	2.4956	4.5580	3.0506	4.7164	1.7456	6.4120	1.7519		5.6290	5.6040
H19	2.8220	3.4635	2.5627	4.1867	2.1682	5.2414	1.0853	4.1167	4.2657	3.0509	4.7536	3.0564	4.2597	2.5210	6.1442	1.7507	5.1064	5.6290		1.7519
H20	2.9173	2.8926	3.2008	4.3397	2.1809	5.4798	1.0827	3.1772	3.8718	2.2884	4.5580	2.4956	4.7164	3.0506	6.4120	1.7456	5.6290	5.6040	1.7519

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	110.730	C1	C2	H9	111.635
C1	C2	H10	111.635	C1	C4	C6	115.307
C1	C4	H11	109.052	C1	C4	H13	108.331
C1	C5	C7	115.307	C1	C5	H12	109.052
C1	C5	H14	108.331	C2	C1	H3	107.866
C2	C1	C4	111.957	C2	C1	C5	111.957
H3	C1	C4	107.497	H3	C1	C5	107.497
C4	C1	C5	109.844	C4	C6	H15	110.509
C4	C6	H17	111.084	C4	C6	H18	112.269
C5	C7	H16	110.509	C5	C7	H19	111.084
C5	C7	H20	112.269	C6	C4	H11	109.313
C6	C4	H13	108.328	C7	C5	H12	109.313
C7	C5	H14	108.328	H8	C2	H9	107.789
H8	C2	H10	107.789	H9	C2	H10	107.065
H11	C4	H13	106.113	H12	C5	H14	106.113
H15	C6	H17	107.616	H15	C6	H18	107.348
H16	C7	H19	107.616	H16	C7	H20	107.348
H17	C6	H18	107.816	H19	C7	H20	107.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.968
2	C	-1.913
3	H	0.200
4	C	-0.422
5	C	-0.422
6	C	-1.379
7	C	-1.379
8	H	0.291
9	H	0.337
10	H	0.337
11	H	0.373
12	H	0.373
13	H	0.344
14	H	0.344
15	H	0.204
16	H	0.204
17	H	0.381
18	H	0.387
19	H	0.381
20	H	0.387

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

	x	y	z	Total
	-0.083	0.040	0.000	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.816	0.270	0.000
y	0.270	-42.172	0.000
z	0.000	0.000	-43.026

Traceless
	x	y	z
x	0.783	0.270	0.000
y	0.270	0.249	0.000
z	0.000	0.000	-1.032

Polar
3z²-r²	-2.064
x²-y²	0.356
xy	0.270
xz	0.000
yz	0.000

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

	x	y	z
x	9.898	-0.367	0.000
y	-0.367	9.931	0.000
z	0.000	0.000	12.091

<r²> (average value of r²) Å²

<r²>	238.292
(<r²>)^1/2	15.437

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

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

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