CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-235.385969
Energy at 298.15K	-235.401414
Nuclear repulsion energy	256.498677

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	2942	118.42
2	A'	3247	2930	104.26
3	A'	3241	2925	61.48
4	A'	3207	2894	54.51
5	A'	3183	2873	6.84
6	A'	3178	2869	34.64
7	A'	3169	2860	76.11
8	A'	3144	2838	10.11
9	A'	1647	1487	4.16
10	A'	1638	1478	7.33
11	A'	1624	1466	7.49
12	A'	1620	1462	2.03
13	A'	1556	1404	3.65
14	A'	1552	1401	2.95
15	A'	1507	1360	1.23
16	A'	1498	1352	0.13
17	A'	1420	1282	1.55
18	A'	1306	1179	0.06
19	A'	1270	1146	0.64
20	A'	1134	1023	0.06
21	A'	1051	949	0.75
22	A'	1031	930	1.88
23	A'	883	797	0.90
24	A'	819	739	2.04
25	A'	468	422	0.12
26	A'	412	372	0.08
27	A'	248	224	0.02
28	A'	214	193	0.00
29	A'	88	80	0.00
30	A"	3268	2949	31.12
31	A"	3250	2933	22.34
32	A"	3240	2924	35.28
33	A"	3193	2882	0.85
34	A"	3179	2869	49.83
35	A"	3160	2852	3.23
36	A"	1636	1477	2.40
37	A"	1630	1471	1.33
38	A"	1627	1469	0.42
39	A"	1611	1454	0.05
40	A"	1549	1399	1.60
41	A"	1530	1381	0.01
42	A"	1430	1291	1.77
43	A"	1390	1254	2.63
44	A"	1275	1151	5.58
45	A"	1144	1032	0.87
46	A"	1105	997	0.00
47	A"	1070	966	4.21
48	A"	945	853	0.03
49	A"	829	748	0.11
50	A"	488	440	0.05
51	A"	347	313	0.02
52	A"	289	261	0.01
53	A"	221	200	0.03
54	A"	81	73	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44050.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 39760.3 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 HF/6-31G**

A	B	C
0.21948	0.06157	0.05295

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.209	0.000
C2	-1.533	0.181	0.000
H3	0.317	1.253	0.000
C4	0.586	-0.454	1.258
C5	0.586	-0.454	-1.258
C6	0.237	0.234	2.579
C7	0.237	0.234	-2.579
H8	-1.900	-0.843	0.000
H9	-1.942	0.680	0.872
H10	-1.942	0.680	-0.872
H11	0.262	-1.493	1.297
H12	0.262	-1.493	-1.297
H13	1.669	-0.478	1.161
H14	1.669	-0.478	-1.161
H15	0.768	-0.233	3.403
H16	0.768	-0.233	-3.403
H17	0.518	1.284	2.560
H18	-0.822	0.179	2.805
H19	0.518	1.284	-2.560
H20	-0.822	0.179	-2.805

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		1.5329	1.0913	1.5380	1.5380	2.5900	2.5900	2.1718	2.1798	2.1798	2.1558	2.1558	2.1456	2.1456	3.5166	3.5166	2.8244	2.9228	2.8244	2.9228
C2	1.5329		2.1374	2.5444	2.5444	3.1283	3.1283	1.0880	1.0842	1.0842	2.7764	2.7764	3.4686	3.4686	4.1286	4.1286	3.4603	2.8930	3.4603	2.8930
H3	1.0913	2.1374		2.1375	2.1375	2.7742	2.7742	3.0507	2.4876	2.4876	3.0377	3.0377	2.4843	2.4843	3.7408	3.7408	2.5679	3.2121	2.5679	3.2121
C4	1.5380	2.5444	2.1375		2.5165	1.5295	3.9141	2.8133	2.7969	3.4942	1.0894	2.7772	1.0878	2.6503	2.1640	4.6703	2.1722	2.1849	4.1955	4.3462
C5	1.5380	2.5444	2.1375	2.5165		3.9141	1.5295	2.8133	3.4942	2.7969	2.7772	1.0894	2.6503	1.0878	4.6703	2.1640	4.1955	4.3462	2.1722	2.1849
C6	2.5900	3.1283	2.7742	1.5295	3.9141		5.1581	3.5184	2.8037	4.1051	2.1517	4.2434	2.1377	4.0672	1.0858	6.0239	1.0869	1.0846	5.2525	5.4871
C7	2.5900	3.1283	2.7742	3.9141	1.5295	5.1581		3.5184	4.1051	2.8037	4.2434	2.1517	4.0672	2.1377	6.0239	1.0858	5.2525	5.4871	1.0869	1.0846
H8	2.1718	1.0880	3.0507	2.8133	2.8133	3.5184	3.5184		1.7549	1.7549	2.6042	2.6042	3.7707	3.7707	4.3672	4.3672	4.1138	3.1733	4.1138	3.1733
H9	2.1798	1.0842	2.4876	2.7969	3.4942	2.8037	4.1051	1.7549		1.7432	3.1244	3.7792	3.8026	4.3019	3.8188	5.1428	3.0439	2.2891	4.2650	3.8753
H10	2.1798	1.0842	2.4876	3.4942	2.7969	4.1051	2.8037	1.7549	1.7432		3.7792	3.1244	4.3019	3.8026	5.1428	3.8188	4.2650	3.8753	3.0439	2.2891
H11	2.1558	2.7764	3.0377	1.0894	2.7772	2.1517	4.2434	2.6042	3.1244	3.7792		2.5933	1.7401	3.0078	2.5065	4.8922	3.0619	2.4992	4.7594	4.5598
H12	2.1558	2.7764	3.0377	2.7772	1.0894	4.2434	2.1517	2.6042	3.7792	3.1244	2.5933		3.0078	1.7401	4.8922	2.5065	4.7594	4.5598	3.0619	2.4992
H13	2.1456	3.4686	2.4843	1.0878	2.6503	2.1377	4.0672	3.7707	3.8026	4.3019	1.7401	3.0078		2.3210	2.4294	4.6584	2.5273	3.0562	4.2744	4.7286
H14	2.1456	3.4686	2.4843	2.6503	1.0878	4.0672	2.1377	3.7707	4.3019	3.8026	3.0078	1.7401	2.3210		4.6584	2.4294	4.2744	4.7286	2.5273	3.0562
H15	3.5166	4.1286	3.7408	2.1640	4.6703	1.0858	6.0239	4.3672	3.8188	5.1428	2.5065	4.8922	2.4294	4.6584		6.8065	1.7534	1.7483	6.1581	6.4214
H16	3.5166	4.1286	3.7408	4.6703	2.1640	6.0239	1.0858	4.3672	5.1428	3.8188	4.8922	2.5065	4.6584	2.4294	6.8065		6.1581	6.4214	1.7534	1.7483
H17	2.8244	3.4603	2.5679	2.1722	4.1955	1.0869	5.2525	4.1138	3.0439	4.2650	3.0619	4.7594	2.5273	4.2744	1.7534	6.1581		1.7546	5.1197	5.6387
H18	2.9228	2.8930	3.2121	2.1849	4.3462	1.0846	5.4871	3.1733	2.2891	3.8753	2.4992	4.5598	3.0562	4.7286	1.7483	6.4214	1.7546		5.6387	5.6090
H19	2.8244	3.4603	2.5679	4.1955	2.1722	5.2525	1.0869	4.1138	4.2650	3.0439	4.7594	3.0619	4.2744	2.5273	6.1581	1.7534	5.1197	5.6387		1.7546
H20	2.9228	2.8930	3.2121	4.3462	2.1849	5.4871	1.0846	3.1733	3.8753	2.2891	4.5598	2.4992	4.7286	3.0562	6.4214	1.7483	5.6387	5.6090	1.7546

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	110.774	C1	C2	H9	111.650
C1	C2	H10	111.650	C1	C4	C6	115.206
C1	C4	H11	109.079	C1	C4	H13	108.379
C1	C5	C7	115.206	C1	C5	H12	109.079
C1	C5	H14	108.379	C2	C1	H3	107.896
C2	C1	C4	111.906	C2	C1	C5	111.906
H3	C1	C4	107.562	H3	C1	C5	107.562
C4	C1	C5	109.798	C4	C6	H15	110.524
C4	C6	H17	111.114	C4	C6	H18	112.282
C5	C7	H16	110.524	C5	C7	H19	111.114
C5	C7	H20	112.282	C6	C4	H11	109.339
C6	C4	H13	108.339	C7	C5	H12	109.339
C7	C5	H14	108.339	H8	C2	H9	107.777
H8	C2	H10	107.777	H9	C2	H10	107.009
H11	C4	H13	106.108	H12	C5	H14	106.108
H15	C6	H17	107.602	H15	C6	H18	107.314
H16	C7	H19	107.602	H16	C7	H20	107.314
H17	C6	H18	107.801	H19	C7	H20	107.801

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.121	0.233
2	C	-0.326	-0.252
3	H	0.104	-0.041
4	C	-0.205	0.033
5	C	-0.205	0.033
6	C	-0.335	-0.123
7	C	-0.335	-0.123
8	H	0.106	0.055
9	H	0.113	0.050
10	H	0.113	0.050
11	H	0.105	-0.018
12	H	0.105	-0.018
13	H	0.108	-0.020
14	H	0.108	-0.020
15	H	0.112	0.032
16	H	0.112	0.032
17	H	0.108	0.018
18	H	0.111	0.029
19	H	0.108	0.018
20	H	0.111	0.029

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

	x	y	z	Total
	0.067	0.001	0.000	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.709	0.000	0.001
y	0.000	-42.103	0.154
z	0.001	0.154	-41.765

Traceless
	x	y	z
x	-0.775	0.000	0.001
y	0.000	0.134	0.154
z	0.001	0.154	0.641

Polar
3z²-r²	1.282
x²-y²	-0.606
xy	0.000
xz	0.001
yz	0.154

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

	x	y	z
x	10.474	0.000	0.000
y	0.000	9.000	0.001
z	0.000	0.001	8.522

<r²> (average value of r²) Å²

<r²>	238.853
(<r²>)^1/2	15.455

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

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

States and conformations

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