CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-194.045389
Energy at 298.15K	-194.058385
Nuclear repulsion energy	191.597812

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3071	1.64
2	A	3756	3067	4.30
3	A	3752	3063	3.58
4	A	3751	3063	3.81
5	A	3750	3062	1.73
6	A	3750	3061	0.04
7	A	3718	3036	3.19
8	A	3639	2971	5.28
9	A	3604	2943	4.51
10	A	3572	2916	2.32
11	A	3569	2914	2.36
12	A	3566	2912	2.48
13	A	1852	1512	0.04
14	A	1847	1508	1.50
15	A	1845	1507	1.28
16	A	1841	1503	3.08
17	A	1839	1501	0.63
18	A	1836	1499	0.05
19	A	1827	1492	0.38
20	A	1751	1430	0.03
21	A	1748	1427	0.42
22	A	1740	1421	0.26
23	A	1705	1392	0.13
24	A	1650	1347	8.47
25	A	1590	1298	15.68
26	A	1539	1257	1.26
27	A	1438	1174	0.57
28	A	1420	1159	2.86
29	A	1392	1136	2.34
30	A	1257	1026	0.57
31	A	1220	996	1.93
32	A	1176	960	2.87
33	A	1156	944	0.30
34	A	1112	908	0.53
35	A	1099	897	0.31
36	A	948	774	0.49
37	A	905	739	1.96
38	A	517	422	0.23
39	A	464	379	0.22
40	A	406	331	0.00
41	A	294	240	0.03
42	A	270	221	0.01
43	A	239	195	0.01
44	A	222	181	0.01
45	A	93	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42211.5 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 34465.7 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/STO-3G

A	B	C
0.24072	0.11046	0.08443

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.938	-0.593	0.293
H2	-2.205	-0.029	-1.204
H3	-2.189	0.994	0.227
C4	-2.107	-0.030	-0.122
H5	-0.780	-1.717	0.025
H6	-0.680	-0.625	1.389
C7	-0.769	-0.665	0.304
H8	0.346	-0.001	-1.417
C9	0.481	-0.002	-0.335
H10	-0.175	2.077	-0.170
H11	1.564	1.884	-0.317
H12	0.766	1.514	1.206
C13	0.667	1.462	0.126
H14	2.621	-0.393	-0.484
H15	1.640	-1.849	-0.373
H16	1.919	-0.866	1.059
C17	1.746	-0.831	-0.013

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7589	1.7560	1.0860	2.4475	2.5096	2.1701	3.7489	3.5252	3.8698	5.1743	4.3578	4.1527	5.6157	4.7930	4.9245	4.6995
H2	1.7589		1.7594	1.0860	2.5277	3.0660	2.1777	2.5602	2.8230	3.1027	4.3190	4.1250	3.4988	4.8925	4.3341	4.7780	4.2037
H3	1.7560	1.7594		1.0849	3.0620	2.4991	2.1854	3.1814	2.9044	2.3210	3.8954	3.1560	2.8962	5.0558	4.8067	4.5856	4.3441
C4	1.0860	1.0860	1.0849		2.1516	2.1616	1.5416	2.7738	2.5965	2.8589	4.1446	3.5215	3.1595	4.7552	4.1727	4.2784	3.9368
H5	2.4475	2.5277	3.0620	2.1516		1.7499	1.0883	2.5078	2.1585	3.8471	4.3104	3.7714	3.4939	3.6846	2.4557	3.0132	2.6771
H6	2.5096	3.0660	2.4991	2.1616	1.7499		1.0885	3.0515	2.1690	3.1600	3.7737	2.5882	2.7862	3.8021	3.1599	2.6314	2.8093
C7	2.1701	2.1777	2.1854	1.5416	1.0883	1.0885		2.1554	1.5521	2.8458	3.5111	2.8137	2.5724	3.4905	2.7680	2.7991	2.5400
H8	3.7489	2.5602	3.1814	2.7738	2.5078	3.0515	2.1554		1.0906	2.4795	2.4999	3.0582	2.1503	2.4893	2.4854	3.0577	2.1490
C9	3.5252	2.8230	2.9044	2.5965	2.1585	2.1690	1.5521	1.0906		2.1866	2.1754	2.1802	1.5457	2.1804	2.1811	2.1809	1.5463
H10	3.8698	3.1027	2.3210	2.8589	3.8471	3.1600	2.8458	2.4795	2.1866		1.7561	1.7598	1.0848	3.7438	4.3306	3.8154	3.4889
H11	5.1743	4.3190	3.8954	4.1446	4.3104	3.7737	3.5111	2.4999	2.1754	1.7561		1.7590	1.0858	2.5158	3.7349	3.0952	2.7380
H12	4.3578	4.1250	3.1560	3.5215	3.7714	2.5882	2.8137	3.0582	2.1802	1.7598	1.7590		1.0859	3.1514	3.8169	2.6483	2.8184
C13	4.1527	3.4988	2.8962	3.1595	3.4939	2.7862	2.5724	2.1503	1.5457	1.0848	1.0858	1.0859		2.7614	3.4866	2.8023	2.5371
H14	5.6157	4.8925	5.0558	4.7552	3.6846	3.8021	3.4905	2.4893	2.1804	3.7438	2.5158	3.1514	2.7614		1.7597	1.7594	1.0858
H15	4.7930	4.3341	4.8067	4.1727	2.4557	3.1599	2.7680	2.4854	2.1811	4.3306	3.7349	3.8169	3.4866	1.7597		1.7596	1.0858
H16	4.9245	4.7780	4.5856	4.2784	3.0132	2.6314	2.7991	3.0577	2.1809	3.8154	3.0952	2.6483	2.8023	1.7594	1.7596		1.0860
C17	4.6995	4.2037	4.3441	3.9368	2.6771	2.8093	2.5400	2.1490	1.5463	3.4889	2.7380	2.8184	2.5371	1.0858	1.0858	1.0860

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	108.157	H1	C4	H3	107.969
H1	C4	C7	110.145	H2	C4	H3	108.279
H2	C4	C7	110.747	H3	C4	C7	111.433
C4	C7	H5	108.562	C4	C7	H6	109.329
C4	C7	C9	114.125	H5	C7	H6	107.007
H5	C7	C9	108.385	H6	C7	C9	109.190
C7	C9	H8	108.023	C7	C9	C13	112.277
C7	C9	C17	110.126	H8	C9	C13	108.064
H8	C9	C17	107.925	C9	C13	H10	111.251
C9	C13	H11	110.298	C9	C13	H12	110.669
C9	C17	H14	110.649	C9	C17	H15	110.709
C9	C17	H16	110.682	H10	C13	H11	108.006
H10	C13	H12	108.333	H11	C13	H12	108.180
C13	C9	C17	110.280	H14	C17	H15	108.259
H14	C17	H16	108.212	H15	C17	H16	108.237

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	H	0.058
2	H	0.056
3	H	0.057
4	C	-0.180
5	H	0.051
6	H	0.050
7	C	-0.097
8	H	0.047
9	C	-0.016
10	H	0.057
11	H	0.056
12	H	0.055
13	C	-0.181
14	H	0.056
15	H	0.056
16	H	0.055
17	C	-0.180

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

	x	y	z	Total
	-0.007	-0.019	-0.016	0.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.536	0.156	-0.084
y	0.156	-33.298	0.037
z	-0.084	0.037	-32.836

Traceless
	x	y	z
x	-0.469	0.156	-0.084
y	0.156	-0.112	0.037
z	-0.084	0.037	0.581

Polar
3z²-r²	1.162
x²-y²	-0.238
xy	0.156
xz	-0.084
yz	0.037

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

	x	y	z
x	4.304	0.024	-0.023
y	0.024	3.968	0.003
z	-0.023	0.003	3.725

<r²> (average value of r²) Å²

<r²>	157.850
(<r²>)^1/2	12.564

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

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

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