CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-235.405063
Energy at 298.15K	-235.420524
Nuclear repulsion energy	256.580134

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	2937	144.25
2	A'	3235	2926	138.40
3	A'	3227	2919	80.41
4	A'	3197	2891	56.49
5	A'	3178	2874	9.52
6	A'	3173	2870	46.55
7	A'	3164	2862	75.33
8	A'	3138	2838	9.29
9	A'	1655	1497	4.29
10	A'	1643	1486	12.11
11	A'	1630	1474	11.46
12	A'	1624	1469	0.73
13	A'	1557	1408	4.59
14	A'	1553	1405	2.92
15	A'	1508	1364	1.12
16	A'	1500	1357	0.06
17	A'	1424	1288	1.66
18	A'	1306	1181	0.07
19	A'	1269	1148	0.70
20	A'	1132	1024	0.05
21	A'	1052	951	0.69
22	A'	1031	932	1.89
23	A'	883	798	0.91
24	A'	818	740	1.87
25	A'	468	423	0.15
26	A'	412	373	0.07
27	A'	249	226	0.03
28	A'	214	194	0.00
29	A'	89	80	0.00
30	A"	3256	2945	37.61
31	A"	3237	2927	25.54
32	A"	3226	2918	45.74
33	A"	3183	2879	6.29
34	A"	3173	2870	48.73
35	A"	3155	2854	5.15
36	A"	1642	1485	2.84
37	A"	1634	1478	1.10
38	A"	1632	1476	1.56
39	A"	1614	1460	0.09
40	A"	1550	1402	2.04
41	A"	1531	1385	0.01
42	A"	1435	1298	1.14
43	A"	1393	1259	2.02
44	A"	1275	1153	4.96
45	A"	1145	1035	0.58
46	A"	1105	999	0.00
47	A"	1071	968	4.28
48	A"	944	853	0.04
49	A"	828	749	0.09
50	A"	488	441	0.03
51	A"	348	315	0.03
52	A"	290	262	0.00
53	A"	222	200	0.03
54	A"	81	74	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44016.2 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 39808.3 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/6-311G*

A	B	C
0.21979	0.06161	0.05296

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.210	0.000
C2	-1.532	0.179	0.000
H3	0.314	1.255	0.000
C4	0.588	-0.451	1.257
C5	0.588	-0.451	-1.257
C6	0.235	0.233	2.579
C7	0.235	0.233	-2.579
H8	-1.899	-0.845	0.000
H9	-1.944	0.676	0.870
H10	-1.944	0.676	-0.870
H11	0.272	-1.492	1.295
H12	0.272	-1.492	-1.295
H13	1.670	-0.471	1.161
H14	1.670	-0.471	-1.161
H15	0.771	-0.229	3.402
H16	0.771	-0.229	-3.402
H17	0.506	1.285	2.563
H18	-0.822	0.168	2.809
H19	0.506	1.285	-2.563
H20	-0.822	0.168	-2.809

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		1.5320	1.0908	1.5370	1.5370	2.5895	2.5895	2.1726	2.1805	2.1805	2.1557	2.1557	2.1451	2.1451	3.5161	3.5161	2.8245	2.9267	2.8245	2.9267
C2	1.5320		2.1361	2.5433	2.5433	3.1264	3.1264	1.0876	1.0836	1.0836	2.7786	2.7786	3.4675	3.4675	4.1284	4.1284	3.4556	2.8967	3.4556	2.8967
H3	1.0908	2.1361		2.1363	2.1363	2.7750	2.7750	3.0505	2.4882	2.4882	3.0369	3.0369	2.4830	2.4830	3.7397	3.7397	2.5699	3.2186	2.5699	3.2186
C4	1.5370	2.5433	2.1363		2.5147	1.5287	3.9123	2.8145	2.7981	3.4936	1.0890	2.7745	1.0873	2.6498	2.1643	4.6686	2.1730	2.1855	4.1964	4.3476
C5	1.5370	2.5433	2.1363	2.5147		3.9123	1.5287	2.8145	3.4936	2.7981	2.7745	1.0890	2.6498	1.0873	4.6686	2.1643	4.1964	4.3476	2.1730	2.1855
C6	2.5895	3.1264	2.7750	1.5287	3.9123		5.1574	3.5167	2.8047	4.1038	2.1504	4.2403	2.1364	4.0670	1.0854	6.0227	1.0866	1.0841	5.2548	5.4904
C7	2.5895	3.1264	2.7750	3.9123	1.5287	5.1574		3.5167	4.1038	2.8047	4.2403	2.1504	4.0670	2.1364	6.0227	1.0854	5.2548	5.4904	1.0866	1.0841
H8	2.1726	1.0876	3.0505	2.8145	2.8145	3.5167	3.5167		1.7524	1.7524	2.6094	2.6094	3.7725	3.7725	4.3688	4.3688	4.1094	3.1739	4.1094	3.1739
H9	2.1805	1.0836	2.4882	2.7981	3.4936	2.8047	4.1038	1.7524		1.7402	3.1290	3.7811	3.8034	4.3019	3.8213	5.1424	3.0395	2.2966	4.2612	3.8793
H10	2.1805	1.0836	2.4882	3.4936	2.7981	4.1038	2.8047	1.7524	1.7402		3.7811	3.1290	4.3019	3.8034	5.1424	3.8213	4.2612	3.8793	3.0395	2.2966
H11	2.1557	2.7786	3.0369	1.0890	2.7745	2.1504	4.2403	2.6094	3.1290	3.7811		2.5896	1.7371	3.0052	2.5075	4.8897	3.0616	2.4987	4.7587	4.5595
H12	2.1557	2.7786	3.0369	2.7745	1.0890	4.2403	2.1504	2.6094	3.7811	3.1290	2.5896		3.0052	1.7371	4.8897	2.5075	4.7587	4.5595	3.0616	2.4987
H13	2.1451	3.4675	2.4830	1.0873	2.6498	2.1364	4.0670	3.7725	3.8034	4.3019	1.7371	3.0052		2.3221	2.4273	4.6576	2.5303	3.0554	4.2783	4.7306
H14	2.1451	3.4675	2.4830	2.6498	1.0873	4.0670	2.1364	3.7725	4.3019	3.8034	3.0052	1.7371	2.3221		4.6576	2.4273	4.2783	4.7306	2.5303	3.0554
H15	3.5161	4.1284	3.7397	2.1643	4.6686	1.0854	6.0227	4.3688	3.8213	5.1424	2.5075	4.8897	2.4273	4.6576		6.8048	1.7510	1.7458	6.1597	6.4242
H16	3.5161	4.1284	3.7397	4.6686	2.1643	6.0227	1.0854	4.3688	5.1424	3.8213	4.8897	2.5075	4.6576	2.4273	6.8048		6.1597	6.4242	1.7510	1.7458
H17	2.8245	3.4556	2.5699	2.1730	4.1964	1.0866	5.2548	4.1094	3.0395	4.2612	3.0616	4.7587	2.5303	4.2783	1.7510	6.1597		1.7526	5.1252	5.6444
H18	2.9267	2.8967	3.2186	2.1855	4.3476	1.0841	5.4904	3.1739	2.2966	3.8793	2.4987	4.5595	3.0554	4.7306	1.7458	6.4242	1.7526		5.6444	5.6170
H19	2.8245	3.4556	2.5699	4.1964	2.1730	5.2548	1.0866	4.1094	4.2612	3.0395	4.7587	3.0616	4.2783	2.5303	6.1597	1.7510	5.1252	5.6444		1.7526
H20	2.9267	2.8967	3.2186	4.3476	2.1855	5.4904	1.0841	3.1739	3.8793	2.2966	4.5595	2.4987	4.7306	3.0554	6.4242	1.7458	5.6444	5.6170	1.7526

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	110.925	C1	C2	H9	111.805
C1	C2	H10	111.805	C1	C4	C6	115.271
C1	C4	H11	109.163	C1	C4	H13	108.433
C1	C5	C7	115.271	C1	C5	H12	109.163
C1	C5	H14	108.433	C2	C1	H3	107.876
C2	C1	C4	111.929	C2	C1	C5	111.929
H3	C1	C4	107.558	H3	C1	C5	107.558
C4	C1	C5	109.778	C4	C6	H15	110.630
C4	C6	H17	111.257	C4	C6	H18	112.423
C5	C7	H16	110.630	C5	C7	H19	111.257
C5	C7	H20	112.423	C6	C4	H11	109.318
C6	C4	H13	108.323	C7	C5	H12	109.318
C7	C5	H14	108.323	H8	C2	H9	107.624
H8	C2	H10	107.624	H9	C2	H10	106.822
H11	C4	H13	105.921	H12	C5	H14	105.921
H15	C6	H17	107.446	H15	C6	H18	107.164
H16	C7	H19	107.446	H16	C7	H20	107.164
H17	C6	H18	107.690	H19	C7	H20	107.690

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.232	0.266	0.269
2	C	-0.616	-0.276	-0.400
3	H	0.193	-0.051	-0.025
4	C	-0.397	0.057	0.008
5	C	-0.397	0.057	0.008
6	C	-0.618	-0.112	-0.150
7	C	-0.618	-0.112	-0.150
8	H	0.199	0.058	0.097
9	H	0.218	0.052	0.088
10	H	0.218	0.052	0.088
11	H	0.198	-0.029	-0.008
12	H	0.198	-0.029	-0.008
13	H	0.205	-0.030	-0.012
14	H	0.205	-0.030	-0.012
15	H	0.210	0.028	0.043
16	H	0.210	0.028	0.043
17	H	0.203	0.011	0.024
18	H	0.210	0.024	0.037
19	H	0.203	0.011	0.024
20	H	0.210	0.024	0.037

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

	x	y	z	Total
	0.089	-0.000	0.000	0.089
CHELPG
AIM
ESP	0.018	0.008	0.000	0.019

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.259	0.001	0.000
y	0.001	-42.476	0.205
z	0.000	0.205	-42.097

Traceless
	x	y	z
x	-0.973	0.001	0.000
y	0.001	0.202	0.205
z	0.000	0.205	0.771

Polar
3z²-r²	1.541
x²-y²	-0.784
xy	0.001
xz	0.000
yz	0.205

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

	x	y	z
x	10.899	0.000	0.000
y	0.000	9.373	-0.043
z	0.000	-0.043	8.857

<r²> (average value of r²) Å²

<r²>	239.034
(<r²>)^1/2	15.461

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

using model chemistry: HF/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: HF/6-311G*

States and conformations

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