CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-236.940324
Energy at 298.15K	-236.955397
Nuclear repulsion energy	254.151746

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3005	39.37
2	A	3142	3000	29.63
3	A	3138	2996	41.26
4	A	3136	2994	51.94
5	A	3130	2989	57.97
6	A	3127	2985	8.16
7	A	3099	2959	30.64
8	A	3069	2930	15.00
9	A	3057	2919	34.37
10	A	3054	2916	26.11
11	A	3050	2912	47.92
12	A	3049	2911	18.82
13	A	3032	2895	22.27
14	A	3024	2888	8.85
15	A	1520	1451	12.87
16	A	1515	1447	1.71
17	A	1513	1444	2.15
18	A	1506	1438	8.83
19	A	1502	1434	1.95
20	A	1500	1432	0.81
21	A	1496	1428	0.62
22	A	1484	1417	0.13
23	A	1423	1359	4.65
24	A	1419	1355	3.26
25	A	1409	1345	4.41
26	A	1407	1343	4.17
27	A	1372	1310	2.21
28	A	1355	1294	0.49
29	A	1331	1271	0.42
30	A	1297	1238	1.10
31	A	1268	1211	2.74
32	A	1203	1149	1.19
33	A	1200	1146	1.61
34	A	1176	1123	2.13
35	A	1100	1050	0.44
36	A	1067	1018	0.47
37	A	1029	982	0.12
38	A	978	934	3.87
39	A	972	928	0.33
40	A	925	884	2.07
41	A	913	872	0.59
42	A	862	823	1.35
43	A	828	790	0.66
44	A	743	710	3.00
45	A	443	423	0.06
46	A	429	410	0.13
47	A	373	356	0.13
48	A	328	313	0.01
49	A	259	247	0.00
50	A	248	236	0.01
51	A	237	226	0.01
52	A	180	172	0.02
53	A	115	110	0.01
54	A	79	75	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41627.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 39746.1 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 B1B95/6-31G**

A	B	C
0.22242	0.05734	0.04929

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.824	-0.216	0.144
H2	3.659	0.408	-0.184
H3	2.883	-0.303	1.233
H4	2.973	-1.217	-0.272
C5	-1.429	1.371	0.192
H6	-0.716	2.134	-0.129
H7	-2.419	1.678	-0.155
H8	-1.448	1.373	1.288
C9	1.484	0.364	-0.289
H10	1.386	1.379	0.110
H11	1.462	0.464	-1.381
C12	0.301	-0.487	0.159
H13	0.283	-0.538	1.256
C14	-1.068	-0.014	-0.337
H15	-1.022	0.043	-1.433
C16	-2.148	-1.025	0.037
H17	-1.922	-2.018	-0.363
H18	-2.233	-1.117	1.125
H19	-3.127	-0.724	-0.346
H20	0.461	-1.517	-0.186

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	C14	H15	C16	H17	H18	H19	H20
C1		1.0927	1.0939	1.0940	4.5399	4.2582	5.5830	4.6991	1.5229	2.1486	2.1544	2.5372	2.7919	3.9267	4.1650	5.0385	5.1015	5.2287	5.9924	2.7176
H2	1.0927		1.7650	1.7655	5.1918	4.7036	6.2094	5.4013	2.1773	2.4895	2.5016	3.4915	3.7896	4.7479	4.8583	5.9850	6.0875	6.2244	6.8811	3.7325
H3	1.0939	1.7650		1.7632	4.7410	4.5550	5.8278	4.6438	2.1718	2.5163	3.0720	2.8021	2.6099	4.2609	4.7409	5.2212	5.3452	5.1806	6.2277	3.0583
H4	1.0940	1.7655	1.7632		5.1280	4.9864	6.1219	5.3560	2.1723	3.0673	2.5174	2.8033	3.1677	4.2170	4.3474	5.1343	4.9612	5.3909	6.1206	2.5321
C5	4.5399	5.1918	4.7410	5.1280		1.0924	1.0934	1.0954	3.1197	2.8159	3.4147	2.5395	2.7764	1.5266	2.1386	2.5071	3.4696	2.7762	2.7499	3.4723
H6	4.2582	4.7036	4.5550	4.9864	1.0924		1.7631	1.7672	2.8283	2.2462	3.0171	2.8266	3.1713	2.1869	2.4834	3.4727	4.3298	3.8003	3.7450	3.8365
H7	5.5830	6.2094	5.8278	6.1219	1.0934	1.7631		1.7659	4.1209	3.8259	4.2481	3.4914	3.7692	2.1735	2.5022	2.7241	3.7354	3.0802	2.5114	4.3018
H8	4.6991	5.4013	4.6438	5.3560	1.0954	1.7672	1.7659		3.4783	3.0684	4.0519	2.7916	2.5782	2.1696	3.0583	2.7938	3.8005	2.6155	3.1436	3.7635
C9	1.5229	2.1773	2.1718	2.1723	3.1197	2.8283	4.1209	3.4783		1.0951	1.0969	1.5249	2.1548	2.5806	2.7741	3.9027	4.1573	4.2435	4.7381	2.1444
H10	2.1486	2.4895	2.5163	3.0673	2.8159	2.2462	3.8259	3.0684	1.0951		1.7515	2.1593	2.4905	2.8571	3.1571	4.2750	4.7651	4.5114	4.9994	3.0550
H11	2.1544	2.5016	3.0720	2.5174	3.4147	3.0171	4.2481	4.0519	1.0969	1.7515		2.1505	3.0576	2.7790	2.5208	4.1552	4.3189	4.7362	4.8523	2.5213
C12	2.5372	3.4915	2.8021	2.8033	2.5395	2.8266	3.4914	2.7916	1.5249	2.1593	2.1505		1.0989	1.5310	2.1371	2.5107	2.7491	2.7838	3.4731	1.0976
H13	2.7919	3.7896	2.6099	3.1677	2.7764	3.1713	3.7692	2.5782	2.1548	2.4905	3.0576	1.0989		2.1537	3.0456	2.7636	3.1106	2.5851	3.7725	1.7524
C14	3.9267	4.7479	4.2609	4.2170	1.5266	2.1869	2.1735	2.1696	2.5806	2.8571	2.7790	1.5310	2.1537		1.0989	1.5260	2.1782	2.1699	2.1777	2.1489
H15	4.1650	4.8583	4.7409	4.3474	2.1386	2.4834	2.5022	3.0583	2.7741	3.1571	2.5208	2.1371	3.0456	1.0989		2.1378	2.4906	3.0585	2.4899	2.4876
C16	5.0385	5.9850	5.2212	5.1343	2.5071	3.4727	2.7241	2.7938	3.9027	4.2750	4.1552	2.5107	2.7636	1.5260	2.1378		1.0935	1.0951	1.0934	2.6639
H17	5.1015	6.0875	5.3452	4.9612	3.4696	4.3298	3.7354	3.8005	4.1573	4.7651	4.3189	2.7491	3.1106	2.1782	2.4906	1.0935		1.7664	1.7683	2.4411
H18	5.2287	6.2244	5.1806	5.3909	2.7762	3.8003	3.0802	2.6155	4.2435	4.5114	4.7362	2.7838	2.5851	2.1699	3.0585	1.0951	1.7664		1.7657	3.0217
H19	5.9924	6.8811	6.2277	6.1206	2.7499	3.7450	2.5114	3.1436	4.7381	4.9994	4.8523	3.4731	3.7725	2.1777	2.4899	1.0934	1.7683	1.7657		3.6776
H20	2.7176	3.7325	3.0583	2.5321	3.4723	3.8365	4.3018	3.7635	2.1444	3.0550	2.5213	1.0976	1.7524	2.1489	2.4876	2.6639	2.4411	3.0217	3.6776

picture of Pentane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	H10	109.216	C1	C9	H11	109.567
C1	C9	C12	112.705	H2	C1	H3	107.647
H2	C1	H4	107.679	H2	C1	C9	111.642
H3	C1	H4	107.395	H3	C1	C9	111.122
H4	C1	C9	111.157	C5	C14	C12	112.311
C5	C14	H15	107.972	C5	C14	C16	110.433
H6	C5	H7	107.534	H6	C5	H8	107.756
H6	C5	C14	112.168	H7	C5	H8	107.562
H7	C5	C14	111.031	H8	C5	C14	110.597
C9	C12	H13	109.347	C9	C12	C14	115.229
C9	C12	H20	108.615	H10	C9	H11	106.082
H10	C9	C12	109.929	H11	C9	C12	109.126
C12	C14	H15	107.568	C12	C14	C16	110.428
H13	C12	C14	108.844	H13	C12	H20	105.849
C14	C12	H20	108.544	C14	C16	H17	111.445
C14	C16	H18	110.693	C14	C16	H19	111.415
H15	C14	C16	107.958	H17	C16	H18	107.622
H17	C16	H19	107.917	H18	C16	H19	107.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	H	0.117
3	H	0.118
4	H	0.118
5	C	-0.349
6	H	0.118
7	H	0.115
8	H	0.114
9	C	-0.225
10	H	0.115
11	H	0.111
12	C	-0.190
13	H	0.103
14	C	-0.110
15	H	0.108
16	C	-0.348
17	H	0.115
18	H	0.114
19	H	0.114
20	H	0.104

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

	x	y	z	Total
	0.015	0.028	-0.072	0.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.607	0.038	0.046
y	0.038	-41.372	0.142
z	0.046	0.142	-40.851

Traceless
	x	y	z
x	-0.496	0.038	0.046
y	0.038	-0.143	0.142
z	0.046	0.142	0.639

Polar
3z²-r²	1.278
x²-y²	-0.235
xy	0.038
xz	0.046
yz	0.142

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

	x	y	z
x	11.187	0.015	0.001
y	0.015	9.434	-0.002
z	0.001	-0.002	8.764

<r²> (average value of r²) Å²

<r²>	250.782
(<r²>)^1/2	15.836

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)

using model chemistry: B1B95/6-31G**

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, 2-methyl-)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)