CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-237.082638
Energy at 298.15K	-237.097651
Nuclear repulsion energy	256.805186

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2990	78.23
2	A'	3098	2979	80.02
3	A'	3097	2978	9.24
4	A'	3051	2934	47.82
5	A'	3033	2917	14.62
6	A'	3028	2911	26.00
7	A'	3015	2899	63.42
8	A'	2986	2871	8.34
9	A'	1511	1453	4.20
10	A'	1500	1442	14.40
11	A'	1489	1432	13.00
12	A'	1482	1425	0.95
13	A'	1407	1353	2.05
14	A'	1403	1349	8.06
15	A'	1374	1321	0.84
16	A'	1362	1310	0.48
17	A'	1301	1251	1.02
18	A'	1195	1150	0.12
19	A'	1178	1133	0.61
20	A'	1072	1031	0.05
21	A'	975	937	2.58
22	A'	956	919	2.05
23	A'	820	789	1.12
24	A'	770	741	4.21
25	A'	431	414	0.20
26	A'	384	369	0.10
27	A'	231	223	0.02
28	A'	198	190	0.00
29	A'	83	79	0.00
30	A"	3114	2995	17.62
31	A"	3106	2986	17.91
32	A"	3098	2979	19.65
33	A"	3043	2927	0.59
34	A"	3032	2916	43.57
35	A"	3009	2893	0.43
36	A"	1501	1443	5.11
37	A"	1493	1435	0.04
38	A"	1489	1432	1.94
39	A"	1472	1415	0.07
40	A"	1404	1350	4.66
41	A"	1380	1327	0.04
42	A"	1308	1258	0.22
43	A"	1273	1224	1.75
44	A"	1174	1129	4.74
45	A"	1055	1015	2.56
46	A"	1037	997	0.30
47	A"	990	952	7.07
48	A"	891	857	0.02
49	A"	767	738	0.23
50	A"	451	434	0.22
51	A"	312	300	0.02
52	A"	266	256	0.01
53	A"	203	195	0.04
54	A"	83	80	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41242.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 39659.1 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 B3PW91/cc-pVTZ

A	B	C
0.21943	0.06195	0.05333

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.201	0.000
C2	-1.527	0.195	0.000
H3	0.335	1.248	0.000
C4	0.574	-0.463	1.256
C5	0.574	-0.463	-1.256
C6	0.245	0.239	2.567
C7	0.245	0.239	-2.567
H8	-1.907	-0.832	0.000
H9	-1.934	0.699	0.877
H10	-1.934	0.699	-0.877
H11	0.225	-1.502	1.298
H12	0.225	-1.502	-1.298
H13	1.663	-0.518	1.149
H14	1.663	-0.518	-1.149
H15	0.748	-0.245	3.406
H16	0.748	-0.245	-3.406
H17	0.571	1.283	2.547
H18	-0.824	0.231	2.782
H19	0.571	1.283	-2.547
H20	-0.824	0.231	-2.782

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		1.5268	1.0986	1.5326	1.5326	2.5791	2.5791	2.1686	2.1810	2.1810	2.1531	2.1531	2.1450	2.1450	3.5161	3.5161	2.8249	2.9019	2.8249	2.9019
C2	1.5268		2.1388	2.5347	2.5347	3.1198	3.1198	1.0944	1.0908	1.0908	2.7623	2.7623	3.4640	3.4640	4.1197	4.1197	3.4741	2.8697	3.4741	2.8697
H3	1.0986	2.1388		2.1360	2.1360	2.7595	2.7595	3.0575	2.4932	2.4932	3.0424	3.0424	2.4898	2.4898	3.7422	3.7422	2.5577	3.1809	2.5577	3.1809
C4	1.5326	2.5347	2.1360		2.5116	1.5237	3.9009	2.8050	2.7901	3.4917	1.0963	2.7791	1.0949	2.6401	2.1686	4.6705	2.1714	2.1836	4.1841	4.3294
C5	1.5326	2.5347	2.1360	2.5116		3.9009	1.5237	2.8050	3.4917	2.7901	2.7791	1.0963	2.6401	1.0949	4.6705	2.1686	4.1841	4.3294	2.1714	2.1836
C6	2.5791	3.1198	2.7595	1.5237	3.9009		5.1343	3.5170	2.7956	4.1018	2.1544	4.2395	2.1430	4.0485	1.0918	6.0142	1.0931	1.0912	5.2291	5.4552
C7	2.5791	3.1198	2.7595	3.9009	1.5237	5.1343		3.5170	4.1018	2.7956	4.2395	2.1544	4.0485	2.1430	6.0142	1.0918	5.2291	5.4552	1.0931	1.0912
H8	2.1686	1.0944	3.0575	2.8050	2.8050	3.5170	3.5170		1.7648	1.7648	2.5839	2.5839	3.7627	3.7627	4.3583	4.3583	4.1345	3.1688	4.1345	3.1688
H9	2.1810	1.0908	2.4932	2.7901	3.4917	2.7956	4.1018	1.7648		1.7547	3.1111	3.7730	3.8062	4.3034	3.8053	5.1415	3.0659	2.2535	4.2821	3.8525
H10	2.1810	1.0908	2.4932	3.4917	2.7901	4.1018	2.7956	1.7648	1.7547		3.7730	3.1111	4.3034	3.8062	5.1415	3.8053	4.2821	3.8525	3.0659	2.2535
H11	2.1531	2.7623	3.0424	1.0963	2.7791	2.1544	4.2395	2.5839	3.1111	3.7730		2.5967	1.7489	3.0042	2.5092	4.8976	3.0709	2.5106	4.7598	4.5554
H12	2.1531	2.7623	3.0424	2.7791	1.0963	4.2395	2.1544	2.5839	3.7730	3.1111	2.5967		3.0042	1.7489	4.8976	2.5092	4.7598	4.5554	3.0709	2.5106
H13	2.1450	3.4640	2.4898	1.0949	2.6401	2.1430	4.0485	3.7627	3.8062	4.3034	1.7489	3.0042		2.2978	2.4508	4.6542	2.5270	3.0680	4.2531	4.7115
H14	2.1450	3.4640	2.4898	2.6401	1.0949	4.0485	2.1430	3.7627	4.3034	3.8062	3.0042	1.7489	2.2978		4.6542	2.4508	4.2531	4.7115	2.5270	3.0680
H15	3.5161	4.1197	3.7422	2.1686	4.6705	1.0918	6.0142	4.3583	3.8053	5.1415	2.5092	4.8976	2.4508	4.6542		6.8128	1.7624	1.7576	6.1485	6.4030
H16	3.5161	4.1197	3.7422	4.6705	2.1686	6.0142	1.0918	4.3583	5.1415	3.8053	4.8976	2.5092	4.6542	2.4508	6.8128		6.1485	6.4030	1.7624	1.7576
H17	2.8249	3.4741	2.5577	2.1714	4.1841	1.0931	5.2291	4.1345	3.0659	4.2821	3.0709	4.7598	2.5270	4.2531	1.7624	6.1485		1.7632	5.0930	5.6079
H18	2.9019	2.8697	3.1809	2.1836	4.3294	1.0912	5.4552	3.1688	2.2535	3.8525	2.5106	4.5554	3.0680	4.7115	1.7576	6.4030	1.7632		5.6079	5.5644
H19	2.8249	3.4741	2.5577	4.1841	2.1714	5.2291	1.0931	4.1345	4.2821	3.0659	4.7598	3.0709	4.2531	2.5270	6.1485	1.7624	5.0930	5.6079		1.7632
H20	2.9019	2.8697	3.1809	4.3294	2.1836	5.4552	1.0912	3.1688	3.8525	2.2535	4.5554	2.5106	4.7115	3.0680	6.4030	1.7576	5.6079	5.5644	1.7632

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	110.561	C1	C2	H9	111.774
C1	C2	H10	111.774	C1	C4	C6	115.102
C1	C4	H11	108.846	C1	C4	H13	108.295
C1	C5	C7	115.102	C1	C5	H12	108.846
C1	C5	H14	108.295	C2	C1	H3	107.990
C2	C1	C4	111.889	C2	C1	C5	111.889
H3	C1	C4	107.396	H3	C1	C5	107.396
C4	C1	C5	110.051	C4	C6	H15	110.939
C4	C6	H17	111.086	C4	C6	H18	112.183
C5	C7	H16	110.939	C5	C7	H19	111.086
C5	C7	H20	112.183	C6	C4	H11	109.546
C6	C4	H13	108.743	C7	C5	H12	109.546
C7	C5	H14	108.743	H8	C2	H9	107.721
H8	C2	H10	107.721	H9	C2	H10	107.084
H11	C4	H13	105.908	H12	C5	H14	105.908
H15	C6	H17	107.532	H15	C6	H18	107.239
H16	C7	H19	107.532	H16	C7	H20	107.239
H17	C6	H18	107.645	H19	C7	H20	107.645

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.028
2	C	-0.292
3	H	0.072
4	C	-0.147
5	C	-0.147
6	C	-0.294
7	C	-0.294
8	H	0.083
9	H	0.094
10	H	0.094
11	H	0.078
12	H	0.078
13	H	0.081
14	H	0.081
15	H	0.094
16	H	0.094
17	H	0.086
18	H	0.090
19	H	0.086
20	H	0.090

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

	x	y	z	Total
	0.094	-0.002	0.000	0.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.698	0.263	0.000
y	0.263	-41.567	0.000
z	0.000	0.000	-42.373

Traceless
	x	y	z
x	0.272	0.263	0.000
y	0.263	0.469	0.000
z	0.000	0.000	-0.741

Polar
3z²-r²	-1.482
x²-y²	-0.131
xy	0.263
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>	237.549
(<r²>)^1/2	15.413

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

using model chemistry: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

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