CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-197.484875
Energy at 298.15K	-197.497543
Nuclear repulsion energy	191.350427

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3024	25.68
2	A	3051	3019	53.36
3	A	3047	3015	18.51
4	A	3045	3013	44.15
5	A	3039	3008	41.73
6	A	3035	3004	7.47
7	A	2987	2956	21.12
8	A	2972	2941	23.30
9	A	2967	2936	27.09
10	A	2962	2931	31.56
11	A	2947	2917	30.33
12	A	2930	2899	9.38
13	A	1463	1448	4.22
14	A	1457	1442	4.77
15	A	1454	1439	3.62
16	A	1449	1434	10.13
17	A	1444	1430	1.41
18	A	1436	1421	0.25
19	A	1427	1413	0.13
20	A	1367	1353	3.56
21	A	1356	1342	2.99
22	A	1346	1332	5.05
23	A	1332	1318	0.48
24	A	1319	1305	1.97
25	A	1276	1263	3.81
26	A	1252	1239	1.92
27	A	1166	1154	0.72
28	A	1160	1148	0.83
29	A	1138	1126	2.68
30	A	1035	1024	0.25
31	A	998	988	2.85
32	A	951	941	4.05
33	A	937	927	0.30
34	A	900	891	0.28
35	A	895	886	1.30
36	A	778	770	0.21
37	A	746	738	2.69
38	A	441	436	0.28
39	A	398	394	0.22
40	A	352	349	0.00
41	A	256	253	0.02
42	A	249	246	0.01
43	A	217	215	0.03
44	A	206	204	0.04
45	A	92	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34163.5 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 33811.6 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/6-31G(2df,p)

A	B	C
0.24143	0.11082	0.08475

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.949	-0.590	0.314
H2	-2.222	-0.035	-1.212
H3	-2.187	1.010	0.227
C4	-2.100	-0.034	-0.115
H5	-0.769	-1.733	0.012
H6	-0.663	-0.642	1.395
C7	-0.764	-0.664	0.293
H8	0.343	-0.003	-1.431
C9	0.482	-0.003	-0.331
H10	-0.201	2.085	-0.153
H11	1.558	1.903	-0.333
H12	0.779	1.510	1.219
C13	0.659	1.455	0.122
H14	2.637	-0.384	-0.484
H15	1.647	-1.862	-0.366
H16	1.922	-0.855	1.076
C17	1.741	-0.822	-0.013

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7791	1.7750	1.1020	2.4802	2.5300	2.1869	3.7717	3.5401	3.8635	5.1917	4.3741	4.1521	5.6465	4.8173	4.9378	4.7075
H2	1.7791		1.7789	1.1037	2.5480	3.0984	2.1878	2.5744	2.8440	3.1148	4.3387	4.1602	3.5076	4.9256	4.3616	4.8047	4.2149
H3	1.7750	1.7789		1.1022	3.0957	2.5339	2.1981	3.1894	2.9081	2.2895	3.8904	3.1672	2.8825	5.0709	4.8270	4.5918	4.3408
C4	1.1020	1.1037	1.1022		2.1623	2.1722	1.5327	2.7748	2.5910	2.8456	4.1454	3.5292	3.1444	4.7642	4.1770	4.2747	3.9227
H5	2.4802	2.5480	3.0957	2.1623		1.7652	1.1059	2.5119	2.1625	3.8637	4.3312	3.7914	3.4949	3.6968	2.4488	3.0244	2.6707
H6	2.5300	3.0984	2.5339	2.1722	1.7652		1.1075	3.0671	2.1676	3.1701	3.7946	2.5970	2.7868	3.8059	3.1506	2.6130	2.7917
C7	2.1869	2.1878	2.1981	1.5327	1.1059	1.1075		2.1520	1.5417	2.8408	3.5174	2.8222	2.5575	3.4993	2.7717	2.8044	2.5284
H8	3.7717	2.5744	3.1894	2.7748	2.5119	3.0671	2.1520		1.1087	2.5076	2.5138	3.0826	2.1532	2.5109	2.5080	3.0833	2.1533
C9	3.5401	2.8440	2.9081	2.5910	2.1625	2.1676	1.5417	1.1087		2.2036	2.1891	2.1862	1.5362	2.1939	2.1947	2.1868	1.5357
H10	3.8635	3.1148	2.2895	2.8456	3.8637	3.1701	2.8408	2.5076	2.2036		1.7777	1.7815	1.1017	3.7758	4.3635	3.8293	3.4987
H11	5.1917	4.3387	3.8904	4.1454	4.3312	3.7946	3.5174	2.5138	2.1891	1.7777		1.7799	1.1027	2.5331	3.7667	3.1187	2.7499
H12	4.3741	4.1602	3.1672	3.5292	3.7914	2.5970	2.8222	3.0826	2.1862	1.7815	1.7799		1.1048	3.1524	3.8262	2.6310	2.8074
C13	4.1521	3.5076	2.8825	3.1444	3.4949	2.7868	2.5575	2.1532	1.5362	1.1017	1.1027	1.1048		2.7669	3.4948	2.7999	2.5238
H14	5.6465	4.9256	5.0709	4.7642	3.6968	3.8059	3.4993	2.5109	2.1939	3.7758	2.5331	3.1524	2.7669		1.7831	1.7798	1.1027
H15	4.8173	4.3616	4.8270	4.1770	2.4488	3.1506	2.7717	2.5080	2.1947	4.3635	3.7667	3.8262	3.4948	1.7831		1.7809	1.1028
H16	4.9378	4.8047	4.5918	4.2747	3.0244	2.6130	2.8044	3.0833	2.1868	3.8293	3.1187	2.6310	2.7999	1.7798	1.7809		1.1047
C17	4.7075	4.2149	4.3408	3.9227	2.6707	2.7917	2.5284	2.1533	1.5357	3.4987	2.7499	2.8074	2.5238	1.1027	1.1028	1.1047

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	107.523	H1	C4	H3	107.279
H1	C4	C7	111.151	H2	C4	H3	107.503
H2	C4	C7	111.124	H3	C4	C7	112.039
C4	C7	H5	109.000	C4	C7	H6	109.676
C4	C7	C9	114.871	H5	C7	H6	105.787
H5	C7	C9	108.402	H6	C7	C9	108.710
C7	C9	H8	107.450	C7	C9	C13	112.390
C7	C9	C17	110.494	H8	C9	C13	107.902
H8	C9	C17	107.942	C9	C13	H10	112.257
C9	C13	H11	111.040	C9	C13	H12	110.683
C9	C17	H14	111.455	C9	C17	H15	111.510
C9	C17	H16	110.771	H10	C13	H11	107.501
H10	C13	H12	107.683	H11	C13	H12	107.471
C13	C9	C17	110.482	H14	C17	H15	107.889
H14	C17	H16	107.469	H15	C17	H16	107.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.123
2	H	0.123
3	H	0.128
4	C	-0.421
5	H	0.101
6	H	0.101
7	C	-0.174
8	H	0.081
9	C	0.041
10	H	0.123
11	H	0.120
12	H	0.120
13	C	-0.410
14	H	0.119
15	H	0.119
16	H	0.121
17	C	-0.417

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

	x	y	z	Total
	-0.024	-0.030	-0.049	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.134	0.250	-0.180
y	0.250	-34.893	0.054
z	-0.180	0.054	-34.371

Traceless
	x	y	z
x	-0.502	0.250	-0.180
y	0.250	-0.140	0.054
z	-0.180	0.054	0.642

Polar
3z²-r²	1.284
x²-y²	-0.241
xy	0.250
xz	-0.180
yz	0.054

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

	x	y	z
x	9.524	0.004	-0.014
y	0.004	8.529	-0.018
z	-0.014	-0.018	7.698

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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