CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-196.271786
Energy at 298.15K	-196.284990
Nuclear repulsion energy	191.932891

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	2957	74.23
2	A	3276	2948	149.70
3	A	3270	2942	194.22
4	A	3266	2939	41.17
5	A	3265	2938	23.09
6	A	3257	2931	3.96
7	A	3227	2904	23.48
8	A	3196	2876	7.24
9	A	3188	2869	55.13
10	A	3185	2866	79.98
11	A	3182	2864	72.67
12	A	3177	2859	6.41
13	A	1662	1496	5.68
14	A	1656	1490	20.01
15	A	1651	1486	4.62
16	A	1648	1483	14.68
17	A	1647	1482	1.67
18	A	1640	1476	0.33
19	A	1634	1471	0.83
20	A	1572	1415	6.48
21	A	1566	1409	10.99
22	A	1555	1399	9.06
23	A	1525	1373	0.83
24	A	1507	1356	1.71
25	A	1464	1318	0.87
26	A	1419	1277	0.50
27	A	1331	1198	0.33
28	A	1314	1182	3.15
29	A	1280	1152	3.15
30	A	1135	1022	1.89
31	A	1125	1013	2.82
32	A	1085	976	5.59
33	A	1057	951	0.07
34	A	1025	922	1.02
35	A	989	890	0.71
36	A	873	786	1.58
37	A	822	740	1.74
38	A	492	442	0.22
39	A	446	401	0.15
40	A	393	354	0.00
41	A	285	257	0.03
42	A	271	244	0.02
43	A	236	212	0.00
44	A	218	196	0.01
45	A	96	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37696.1 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 33922.7 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/LANL2DZ

A	B	C
0.24224	0.11074	0.08464

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.937	-0.598	0.289
H2	-2.212	-0.015	-1.197
H3	-2.199	0.987	0.243
C4	-2.105	-0.031	-0.116
H5	-0.777	-1.714	0.013
H6	-0.670	-0.639	1.379
C7	-0.765	-0.665	0.295
H8	0.348	-0.003	-1.413
C9	0.481	-0.003	-0.333
H10	-0.174	2.081	-0.166
H11	1.559	1.887	-0.315
H12	0.764	1.512	1.204
C13	0.664	1.457	0.123
H14	2.623	-0.391	-0.477
H15	1.648	-1.847	-0.366
H16	1.918	-0.860	1.061
C17	1.744	-0.825	-0.011

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7538	1.7495	1.0854	2.4475	2.5156	2.1732	3.7478	3.5253	3.8756	5.1729	4.3578	4.1497	5.6168	4.7977	4.9230	4.6961
H2	1.7538		1.7547	1.0862	2.5314	3.0660	2.1773	2.5688	2.8280	3.0997	4.3146	4.1175	3.4899	4.9027	4.3526	4.7817	4.2080
H3	1.7495	1.7547		1.0840	3.0618	2.5047	2.1882	3.1958	2.9150	2.3377	3.9045	3.1594	2.9038	5.0669	4.8174	4.5860	4.3470
C4	1.0854	1.0862	1.0840		2.1481	2.1597	1.5384	2.7753	2.5958	2.8624	4.1410	3.5155	3.1529	4.7559	4.1773	4.2730	3.9315
H5	2.4475	2.5314	3.0618	2.1481		1.7417	1.0870	2.4948	2.1516	3.8466	4.3049	3.7682	3.4848	3.6807	2.4580	3.0148	2.6725
H6	2.5156	3.0660	2.5047	2.1597	1.7417		1.0880	3.0392	2.1589	3.1673	3.7710	2.5911	2.7839	3.7880	3.1430	2.6167	2.7915
C7	2.1732	2.1773	2.1882	1.5384	1.0870	1.0880		2.1436	1.5446	2.8459	3.5051	2.8109	2.5638	3.4857	2.7677	2.7969	2.5325
H8	3.7478	2.5688	3.1958	2.7753	2.4948	3.0392	2.1436		1.0883	2.4842	2.4996	3.0528	2.1434	2.4910	2.4872	3.0529	2.1423
C9	3.5253	2.8280	2.9150	2.5958	2.1516	2.1589	1.5446	1.0883		2.1907	2.1761	2.1766	1.5407	2.1816	2.1825	2.1776	1.5407
H10	3.8756	3.0997	2.3377	2.8624	3.8466	3.1673	2.8459	2.4842	2.1907		1.7500	1.7558	1.0838	3.7458	4.3344	3.8117	3.4852
H11	5.1729	4.3146	3.9045	4.1410	4.3049	3.7710	3.5051	2.4996	2.1761	1.7500		1.7550	1.0855	2.5200	3.7355	3.0934	2.7358
H12	4.3578	4.1175	3.1594	3.5155	3.7682	2.5911	2.8109	3.0528	2.1766	1.7558	1.7550		1.0869	3.1464	3.8112	2.6409	2.8101
C13	4.1497	3.4899	2.9038	3.1529	3.4848	2.7839	2.5638	2.1434	1.5407	1.0838	1.0855	1.0869		2.7596	3.4821	2.7965	2.5285
H14	5.6168	4.9027	5.0669	4.7559	3.6807	3.7880	3.4857	2.4910	2.1816	3.7458	2.5200	3.1464	2.7596		1.7552	1.7551	1.0855
H15	4.7977	4.3526	4.8174	4.1773	2.4580	3.1430	2.7677	2.4872	2.1825	4.3344	3.7355	3.8112	3.4821	1.7552		1.7559	1.0856
H16	4.9230	4.7817	4.5860	4.2730	3.0148	2.6167	2.7969	3.0529	2.1776	3.8117	3.0934	2.6409	2.7965	1.7551	1.7559		1.0867
C17	4.6961	4.2080	4.3470	3.9315	2.6725	2.7915	2.5325	2.1423	1.5407	3.4852	2.7358	2.8101	2.5285	1.0855	1.0856	1.0867

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	107.727	H1	C4	H3	107.499
H1	C4	C7	110.656	H2	C4	H3	107.908
H2	C4	C7	110.935	H3	C4	C7	111.941
C4	C7	H5	108.587	C4	C7	H6	109.433
C4	C7	C9	114.698	H5	C7	H6	106.406
H5	C7	C9	108.441	H6	C7	C9	108.950
C7	C9	H8	107.749	C7	C9	C13	112.398
C7	C9	C17	110.335	H8	C9	C13	107.994
H8	C9	C17	107.913	C9	C13	H10	111.996
C9	C13	H11	110.716	C9	C13	H12	110.674
C9	C17	H14	111.158	C9	C17	H15	111.224
C9	C17	H16	110.766	H10	C13	H11	107.548
H10	C13	H12	107.969	H11	C13	H12	107.772
C13	C9	C17	110.288	H14	C17	H15	107.888
H14	C17	H16	107.798	H15	C17	H16	107.858

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	H	0.175
2	H	0.164
3	H	0.173
4	C	-0.573
5	H	0.155
6	H	0.145
7	C	-0.259
8	H	0.146
9	C	0.004
10	H	0.179
11	H	0.172
12	H	0.160
13	C	-0.575
14	H	0.172
15	H	0.171
16	H	0.161
17	C	-0.570

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

	x	y	z	Total
	-0.024	-0.050	-0.063	0.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.057	0.263	-0.208
y	0.263	-35.735	0.081
z	-0.208	0.081	-35.024

Traceless
	x	y	z
x	-0.678	0.263	-0.208
y	0.263	-0.194	0.081
z	-0.208	0.081	0.872

Polar
3z²-r²	1.744
x²-y²	-0.322
xy	0.263
xz	-0.208
yz	0.081

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

	x	y	z
x	8.225	-0.024	0.001
y	-0.024	7.554	0.003
z	0.001	0.003	6.975

<r²> (average value of r²) Å²

<r²>	159.012
(<r²>)^1/2	12.610

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

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