CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-197.507693
Energy at 298.15K	-197.520410
Nuclear repulsion energy	191.443583

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3041	3009	36.80
2	A	3035	3003	80.01
3	A	3031	3000	16.83
4	A	3029	2998	79.23
5	A	3025	2994	46.95
6	A	3020	2989	7.06
7	A	2975	2944	24.65
8	A	2964	2933	24.52
9	A	2960	2929	41.43
10	A	2955	2924	36.14
11	A	2940	2910	35.45
12	A	2923	2892	8.99
13	A	1484	1469	7.06
14	A	1477	1461	13.69
15	A	1473	1458	7.15
16	A	1469	1454	13.57
17	A	1463	1448	3.22
18	A	1456	1441	0.16
19	A	1445	1430	0.04
20	A	1383	1368	6.96
21	A	1373	1359	7.14
22	A	1363	1349	8.88
23	A	1341	1327	0.59
24	A	1331	1317	1.28
25	A	1287	1273	1.28
26	A	1264	1251	1.46
27	A	1170	1157	0.78
28	A	1165	1153	0.86
29	A	1141	1129	2.65
30	A	1035	1024	0.23
31	A	1004	993	3.18
32	A	960	950	4.97
33	A	943	933	0.27
34	A	905	896	0.88
35	A	901	891	1.12
36	A	781	773	0.31
37	A	749	741	2.80
38	A	445	440	0.23
39	A	403	399	0.21
40	A	360	356	0.00
41	A	258	255	0.00
42	A	254	252	0.00
43	A	220	218	0.01
44	A	207	205	0.05
45	A	95	94	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34249.6 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 33893.4 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 PBEPBE/6-311G*

A	B	C
0.24191	0.11092	0.08478

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.946	-0.605	0.301
H2	-2.221	-0.008	-1.206
H3	-2.196	0.999	0.258
C4	-2.099	-0.034	-0.110
H5	-0.770	-1.734	-0.010
H6	-0.659	-0.664	1.386
C7	-0.762	-0.668	0.284
H8	0.351	-0.003	-1.432
C9	0.483	-0.002	-0.332
H10	-0.202	2.085	-0.167
H11	1.556	1.905	-0.320
H12	0.757	1.514	1.219
C13	0.653	1.454	0.121
H14	2.639	-0.378	-0.478
H15	1.656	-1.857	-0.362
H16	1.924	-0.849	1.080
C17	1.744	-0.816	-0.009

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7759	1.7714	1.1013	2.4718	2.5325	2.1851	3.7734	3.5394	3.8716	5.1922	4.3641	4.1505	5.6443	4.8158	4.9378	4.7051
H2	1.7759		1.7771	1.1029	2.5526	3.0971	2.1879	2.5822	2.8426	3.0888	4.3262	4.1312	3.4874	4.9288	4.3780	4.8075	4.2199
H3	1.7714	1.7771		1.1011	3.0939	2.5296	2.1989	3.2163	2.9201	2.3100	3.9027	3.1472	2.8877	5.0806	4.8348	4.5888	4.3455
C4	1.1013	1.1029	1.1011		2.1600	2.1703	1.5314	2.7840	2.5922	2.8453	4.1432	3.5100	3.1373	4.7650	4.1818	4.2733	3.9228
H5	2.4718	2.5526	3.0939	2.1600		1.7629	1.1053	2.5045	2.1613	3.8641	4.3296	3.7932	3.4933	3.6983	2.4544	3.0370	2.6755
H6	2.5325	3.0971	2.5296	2.1703	1.7629		1.1068	3.0661	2.1666	3.1904	3.7967	2.6027	2.7938	3.7995	3.1369	2.6073	2.7826
C7	2.1851	2.1879	2.1989	1.5314	1.1053	1.1068		2.1514	1.5411	2.8462	3.5161	2.8185	2.5562	3.4980	2.7711	2.8069	2.5273
H8	3.7734	2.5822	3.2163	2.7840	2.5045	3.0661	2.1514		1.1085	2.5034	2.5162	3.0815	2.1515	2.5076	2.5071	3.0819	2.1510
C9	3.5394	2.8426	2.9201	2.5922	2.1613	2.1666	1.5411	1.1085		2.2032	2.1883	2.1861	1.5348	2.1932	2.1943	2.1870	1.5345
H10	3.8716	3.0888	2.3100	2.8453	3.8641	3.1904	2.8462	2.5034	2.2032		1.7738	1.7795	1.1008	3.7729	4.3621	3.8316	3.4968
H11	5.1922	4.3262	3.9027	4.1432	4.3296	3.7967	3.5161	2.5162	2.1883	1.7738		1.7776	1.1019	2.5316	3.7630	3.1108	2.7451
H12	4.3641	4.1312	3.1472	3.5100	3.7932	2.6027	2.8185	3.0815	2.1861	1.7795	1.7776		1.1040	3.1628	3.8300	2.6391	2.8128
C13	4.1505	3.4874	2.8877	3.1373	3.4933	2.7938	2.5562	2.1515	1.5348	1.1008	1.1019	1.1040		2.7680	3.4930	2.7995	2.5221
H14	5.6443	4.9288	5.0806	4.7650	3.6983	3.7995	3.4980	2.5076	2.1932	3.7729	2.5316	3.1628	2.7680		1.7793	1.7777	1.1019
H15	4.8158	4.3780	4.8348	4.1818	2.4544	3.1369	2.7711	2.5071	2.1943	4.3621	3.7630	3.8300	3.4930	1.7793		1.7788	1.1021
H16	4.9378	4.8075	4.5888	4.2733	3.0370	2.6073	2.8069	3.0819	2.1870	3.8316	3.1108	2.6391	2.7995	1.7777	1.7788		1.1037
C17	4.7051	4.2199	4.3455	3.9228	2.6755	2.7826	2.5273	2.1510	1.5345	3.4968	2.7451	2.8128	2.5221	1.1019	1.1021	1.1037

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.354	H1	C4	H3	107.088
H1	C4	C7	111.149	H2	C4	H3	107.469
H2	C4	C7	111.268	H3	C4	C7	112.262
C4	C7	H5	108.942	C4	C7	H6	109.651
C4	C7	C9	115.061	H5	C7	H6	105.677
H5	C7	C9	108.386	H6	C7	C9	108.706
C7	C9	H8	107.456	C7	C9	C13	112.416
C7	C9	C17	110.516	H8	C9	C13	107.886
H8	C9	C17	107.861	C9	C13	H10	112.387
C9	C13	H11	111.126	C9	C13	H12	110.821
C9	C17	H14	111.532	C9	C17	H15	111.606
C9	C17	H16	110.924	H10	C13	H11	107.273
H10	C13	H12	107.620	H11	C13	H12	107.384
C13	C9	C17	110.516	H14	C17	H15	107.666
H14	C17	H16	107.411	H15	C17	H16	107.495

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.217
2	H	0.211
3	H	0.217
4	C	-0.643
5	H	0.208
6	H	0.202
7	C	-0.400
8	H	0.200
9	C	-0.237
10	H	0.220
11	H	0.214
12	H	0.207
13	C	-0.627
14	H	0.213
15	H	0.213
16	H	0.208
17	C	-0.623

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

	x	y	z	Total
	-0.034	-0.040	-0.076	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.101	0.289	-0.250
y	0.289	-35.853	0.077
z	-0.250	0.077	-35.327

Traceless
	x	y	z
x	-0.511	0.289	-0.250
y	0.289	-0.139	0.077
z	-0.250	0.077	0.650

Polar
3z²-r²	1.299
x²-y²	-0.248
xy	0.289
xz	-0.250
yz	0.077

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

	x	y	z
x	9.964	-0.024	-0.008
y	-0.024	9.004	-0.033
z	-0.008	-0.033	8.179

<r²> (average value of r²) Å²

<r²>	159.287
(<r²>)^1/2	12.621

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)

using model chemistry: PBEPBE/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 C5H12 (Butane, 2-methyl-)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)