CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-237.043811
Energy at 298.15K	-237.058825
Nuclear repulsion energy	256.352996

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2997	98.70
2	A'	3101	2986	115.25
3	A'	3100	2984	2.01
4	A'	3055	2941	53.29
5	A'	3036	2922	12.67
6	A'	3031	2918	29.85
7	A'	3019	2906	74.14
8	A'	2990	2878	10.18
9	A'	1534	1477	5.67
10	A'	1519	1463	18.96
11	A'	1509	1453	17.84
12	A'	1498	1442	0.47
13	A'	1422	1369	2.65
14	A'	1420	1367	10.00
15	A'	1386	1334	0.99
16	A'	1371	1320	0.28
17	A'	1312	1263	0.95
18	A'	1200	1156	0.09
19	A'	1183	1139	0.89
20	A'	1079	1039	0.04
21	A'	983	946	2.58
22	A'	963	927	2.55
23	A'	824	793	1.20
24	A'	772	743	4.57
25	A'	437	420	0.22
26	A'	388	373	0.12
27	A'	238	229	0.02
28	A'	198	190	0.00
29	A'	79	76	0.00
30	A"	3118	3001	20.42
31	A"	3107	2991	24.91
32	A"	3100	2985	24.13
33	A"	3046	2932	0.74
34	A"	3034	2921	48.24
35	A"	3012	2899	0.99
36	A"	1522	1465	6.02
37	A"	1512	1456	0.69
38	A"	1509	1452	2.45
39	A"	1486	1431	0.12
40	A"	1418	1365	6.64
41	A"	1392	1340	0.00
42	A"	1319	1270	0.10
43	A"	1281	1233	1.42
44	A"	1179	1135	4.74
45	A"	1062	1022	2.76
46	A"	1043	1004	0.19
47	A"	997	960	8.05
48	A"	895	861	0.02
49	A"	768	740	0.25
50	A"	455	438	0.23
51	A"	321	309	0.01
52	A"	271	261	0.01
53	A"	206	198	0.04
54	A"	75	72	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41442.7 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 39896.9 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 B3PW91/6-311G*

A	B	C
0.21988	0.06172	0.05309

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.208	0.000
C2	-1.528	0.158	0.000
H3	0.305	1.266	0.000
C4	0.594	-0.442	1.257
C5	0.594	-0.442	-1.257
C6	0.228	0.236	2.574
C7	0.228	0.236	-2.574
H8	-1.883	-0.880	0.000
H9	-1.952	0.652	0.878
H10	-1.952	0.652	-0.878
H11	0.290	-1.497	1.291
H12	0.290	-1.497	-1.291
H13	1.687	-0.451	1.158
H14	1.687	-0.451	-1.158
H15	0.757	-0.225	3.413
H16	0.757	-0.225	-3.413
H17	0.497	1.298	2.562
H18	-0.841	0.169	2.793
H19	0.497	1.298	-2.562
H20	-0.841	0.169	-2.793

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		1.5288	1.1015	1.5353	1.5353	2.5842	2.5842	2.1749	2.1861	2.1861	2.1585	2.1585	2.1501	2.1501	3.5228	3.5228	2.8285	2.9175	2.8285	2.9175
C2	1.5288		2.1422	2.5388	2.5388	3.1170	3.1170	1.0967	1.0931	1.0931	2.7768	2.7768	3.4714	3.4714	4.1253	4.1253	3.4592	2.8766	3.4592	2.8766
H3	1.1015	2.1422		2.1411	2.1411	2.7736	2.7736	3.0651	2.4985	2.4985	3.0505	3.0505	2.4906	2.4906	3.7522	3.7522	2.5696	3.2125	2.5696	3.2125
C4	1.5353	2.5388	2.1411		2.5148	1.5257	3.9082	2.8127	2.7978	3.4988	1.0988	2.7750	1.0974	2.6513	2.1726	4.6783	2.1773	2.1893	4.1986	4.3408
C5	1.5353	2.5388	2.1411	2.5148		3.9082	1.5257	2.8127	3.4988	2.7978	2.7750	1.0988	2.6513	1.0974	4.6783	2.1726	4.1986	4.3408	2.1773	2.1893
C6	2.5842	3.1170	2.7736	1.5257	3.9082		5.1480	3.5113	2.7937	4.1038	2.1576	4.2364	2.1463	4.0658	1.0941	6.0280	1.0954	1.0934	5.2517	5.4732
C7	2.5842	3.1170	2.7736	3.9082	1.5257	5.1480		3.5113	4.1038	2.7937	4.2364	2.1576	4.0658	2.1463	6.0280	1.0941	5.2517	5.4732	1.0954	1.0934
H8	2.1749	1.0967	3.0651	2.8127	2.8127	3.5113	3.5113		1.7670	1.7670	2.6020	2.6020	3.7781	3.7781	4.3645	4.3645	4.1199	3.1606	4.1199	3.1606
H9	2.1861	1.0931	2.4985	2.7978	3.4988	2.7937	4.1038	1.7670		1.7553	3.1335	3.7882	3.8136	4.3138	3.8131	5.1499	3.0420	2.2668	4.2718	3.8658
H10	2.1861	1.0931	2.4985	3.4988	2.7978	4.1038	2.7937	1.7670	1.7553		3.7882	3.1335	4.3138	3.8136	5.1499	3.8131	4.2718	3.8658	3.0420	2.2668
H11	2.1585	2.7768	3.0505	1.0988	2.7750	2.1576	4.2364	2.6020	3.1335	3.7882		2.5819	1.7507	3.0075	2.5178	4.8953	3.0780	2.5125	4.7650	4.5538
H12	2.1585	2.7768	3.0505	2.7750	1.0988	4.2364	2.1576	2.6020	3.7882	3.1335	2.5819		3.0075	1.7507	4.8953	2.5178	4.7650	4.5538	3.0780	2.5125
H13	2.1501	3.4714	2.4906	1.0974	2.6513	2.1463	4.0658	3.7781	3.8136	4.3138	1.7507	3.0075		2.3163	2.4496	4.6703	2.5395	3.0742	4.2801	4.7319
H14	2.1501	3.4714	2.4906	2.6513	1.0974	4.0658	2.1463	3.7781	4.3138	3.8136	3.0075	1.7507	2.3163		4.6703	2.4496	4.2801	4.7319	2.5395	3.0742
H15	3.5228	4.1253	3.7522	2.1726	4.6783	1.0941	6.0280	4.3645	3.8131	5.1499	2.5178	4.8953	2.4496	4.6703		6.8260	1.7643	1.7589	6.1719	6.4209
H16	3.5228	4.1253	3.7522	4.6783	2.1726	6.0280	1.0941	4.3645	5.1499	3.8131	4.8953	2.5178	4.6703	2.4496	6.8260		6.1719	6.4209	1.7643	1.7589
H17	2.8285	3.4592	2.5696	2.1773	4.1986	1.0954	5.2517	4.1199	3.0420	4.2718	3.0780	4.7650	2.5395	4.2801	1.7643	6.1719		1.7658	5.1245	5.6345
H18	2.9175	2.8766	3.2125	2.1893	4.3408	1.0934	5.4732	3.1606	2.2668	3.8658	2.5125	4.5538	3.0742	4.7319	1.7589	6.4209	1.7658		5.6345	5.5867
H19	2.8285	3.4592	2.5696	4.1986	2.1773	5.2517	1.0954	4.1199	4.2718	3.0420	4.7650	3.0780	4.2801	2.5395	6.1719	1.7643	5.1245	5.6345		1.7658
H20	2.9175	2.8766	3.2125	4.3408	2.1893	5.4732	1.0934	3.1606	3.8658	2.2668	4.5538	2.5125	4.7319	3.0742	6.4209	1.7589	5.6345	5.5867	1.7658

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	110.785	C1	C2	H9	111.908
C1	C2	H10	111.908	C1	C4	C6	115.181
C1	C4	H11	108.928	C1	C4	H13	108.361
C1	C5	C7	115.181	C1	C5	H12	108.928
C1	C5	H14	108.361	C2	C1	H3	107.956
C2	C1	C4	111.902	C2	C1	C5	111.902
H3	C1	C4	107.443	H3	C1	C5	107.443
C4	C1	C5	109.970	C4	C6	H15	110.978
C4	C6	H17	111.278	C4	C6	H18	112.365
C5	C7	H16	110.978	C5	C7	H19	111.278
C5	C7	H20	112.365	C6	C4	H11	109.520
C6	C4	H13	108.713	C7	C5	H12	109.520
C7	C5	H14	108.713	H8	C2	H9	107.590
H8	C2	H10	107.590	H9	C2	H10	106.820
H11	C4	H13	105.712	H12	C5	H14	105.712
H15	C6	H17	107.373	H15	C6	H18	107.043
H16	C7	H19	107.373	H16	C7	H20	107.043
H17	C6	H18	107.556	H19	C7	H20	107.556

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.653
3	H	0.203
4	C	-0.418
5	C	-0.418
6	C	-0.657
7	C	-0.657
8	H	0.212
9	H	0.229
10	H	0.229
11	H	0.209
12	H	0.209
13	H	0.215
14	H	0.215
15	H	0.222
16	H	0.222
17	H	0.216
18	H	0.223
19	H	0.216
20	H	0.223

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

	x	y	z	Total
	0.090	0.003	0.000	0.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.840	0.241	0.000
y	0.241	-41.732	0.000
z	0.000	0.000	-42.495

Traceless
	x	y	z
x	0.274	0.241	0.000
y	0.241	0.436	0.000
z	0.000	0.000	-0.710

Polar
3z²-r²	-1.419
x²-y²	-0.108
xy	0.241
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	238.440
(<r²>)^1/2	15.442

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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