CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-196.396893
Energy at 298.15K	-196.410123
HF Energy	-196.396893
Nuclear repulsion energy	192.795731

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	2942	56.38
2	A	3226	2931	98.92
3	A	3219	2925	132.47
4	A	3217	2923	73.01
5	A	3214	2921	9.47
6	A	3206	2913	5.17
7	A	3177	2887	21.07
8	A	3163	2874	7.69
9	A	3159	2870	68.21
10	A	3152	2864	39.66
11	A	3147	2859	27.56
12	A	3134	2848	8.05
13	A	1634	1485	3.36
14	A	1628	1479	11.67
15	A	1624	1476	2.02
16	A	1619	1471	10.09
17	A	1616	1468	1.29
18	A	1609	1462	0.22
19	A	1603	1457	0.31
20	A	1547	1405	5.12
21	A	1540	1400	1.09
22	A	1533	1392	5.77
23	A	1515	1377	0.60
24	A	1487	1351	1.44
25	A	1442	1311	2.81
26	A	1405	1277	1.30
27	A	1307	1188	0.14
28	A	1290	1172	1.90
29	A	1261	1146	2.17
30	A	1114	1012	0.78
31	A	1099	998	1.11
32	A	1061	964	1.84
33	A	1034	940	0.04
34	A	1002	911	0.39
35	A	975	885	0.33
36	A	856	777	0.50
37	A	813	739	0.86
38	A	487	442	0.09
39	A	443	402	0.06
40	A	392	356	0.03
41	A	286	260	0.00
42	A	277	252	0.01
43	A	241	219	0.00
44	A	224	204	0.02
45	A	96	88	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37156.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 33760.0 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/TZVP

A	B	C
0.24477	0.11195	0.08552

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.922	-0.604	0.288
H2	-2.203	0.000	-1.192
H3	-2.190	0.983	0.261
C4	-2.093	-0.030	-0.112
H5	-0.773	-1.708	-0.008
H6	-0.666	-0.652	1.370
C7	-0.761	-0.662	0.286
H8	0.352	-0.003	-1.410
C9	0.480	-0.003	-0.329
H10	-0.176	2.072	-0.175
H11	1.557	1.877	-0.312
H12	0.753	1.508	1.203
C13	0.659	1.448	0.121
H14	2.612	-0.387	-0.474
H15	1.638	-1.841	-0.362
H16	1.909	-0.854	1.063
C17	1.733	-0.819	-0.009

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7526	1.7481	1.0849	2.4339	2.5026	2.1621	3.7369	3.5093	3.8624	5.1549	4.3361	4.1306	5.5907	4.7690	4.8986	4.6688
H2	1.7526		1.7537	1.0860	2.5227	3.0581	2.1687	2.5643	2.8181	3.0720	4.2931	4.0919	3.4657	4.8840	4.3393	4.7665	4.1904
H3	1.7481	1.7537		1.0837	3.0534	2.4959	2.1797	3.1979	2.9067	2.3309	3.8941	3.1344	2.8901	5.0477	4.7975	4.5629	4.3253
C4	1.0849	1.0860	1.0837		2.1374	2.1492	1.5272	2.7683	2.5819	2.8456	4.1224	3.4915	3.1321	4.7324	4.1544	4.2509	3.9071
H5	2.4339	2.5227	3.0534	2.1374		1.7394	1.0867	2.4778	2.1405	3.8308	4.2864	3.7599	3.4683	3.6639	2.4404	3.0112	2.6585
H6	2.5026	3.0581	2.4959	2.1492	1.7394		1.0882	3.0314	2.1501	3.1703	3.7639	2.5900	2.7797	3.7705	3.1178	2.6005	2.7714
C7	2.1621	2.1687	2.1797	1.5272	1.0867	1.0882		2.1331	1.5337	2.8338	3.4891	2.7999	2.5485	3.4684	2.7500	2.7866	2.5153
H8	3.7369	2.5643	3.1979	2.7683	2.4778	3.0314	2.1331		1.0888	2.4722	2.4884	3.0449	2.1323	2.4768	2.4759	3.0441	2.1301
C9	3.5093	2.8181	2.9067	2.5819	2.1405	2.1501	1.5337	1.0888		2.1815	2.1663	2.1686	1.5297	2.1716	2.1728	2.1691	1.5293
H10	3.8624	3.0720	2.3309	2.8456	3.8308	3.1703	2.8338	2.4722	2.1815		1.7487	1.7545	1.0835	3.7295	4.3170	3.8002	3.4684
H11	5.1549	4.2931	3.8941	4.1224	4.2864	3.7639	3.4891	2.4884	2.1663	1.7487		1.7538	1.0852	2.5031	3.7192	3.0783	2.7191
H12	4.3361	4.0919	3.1344	3.4915	3.7599	2.5900	2.7999	3.0449	2.1686	1.7545	1.7538		1.0869	3.1395	3.8008	2.6334	2.8003
C13	4.1306	3.4657	2.8901	3.1321	3.4683	2.7797	2.5485	2.1323	1.5297	1.0835	1.0852	1.0869		2.7453	3.4655	2.7839	2.5121
H14	5.5907	4.8840	5.0477	4.7324	3.6639	3.7705	3.4684	2.4768	2.1716	3.7295	2.5031	3.1395	2.7453		1.7541	1.7538	1.0852
H15	4.7690	4.3393	4.7975	4.1544	2.4404	3.1178	2.7500	2.4759	2.1728	4.3170	3.7192	3.8008	3.4655	1.7541		1.7545	1.0852
H16	4.8986	4.7665	4.5629	4.2509	3.0112	2.6005	2.7866	3.0441	2.1691	3.8002	3.0783	2.6334	2.7839	1.7538	1.7545		1.0867
C17	4.6688	4.1904	4.3253	3.9071	2.6585	2.7714	2.5153	2.1301	1.5293	3.4684	2.7191	2.8003	2.5121	1.0852	1.0852	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	107.664	H1	C4	H3	107.426
H1	C4	C7	110.589	H2	C4	H3	107.848
H2	C4	C7	111.047	H3	C4	C7	112.078
C4	C7	H5	108.535	C4	C7	H6	109.374
C4	C7	C9	115.026	H5	C7	H6	106.215
H5	C7	C9	108.332	H6	C7	C9	108.993
C7	C9	H8	107.652	C7	C9	C13	112.595
C7	C9	C17	110.412	H8	C9	C13	107.854
H8	C9	C17	107.718	C9	C13	H10	112.062
C9	C13	H11	110.733	C9	C13	H12	110.811
C9	C17	H14	111.185	C9	C17	H15	111.278
C9	C17	H16	110.901	H10	C13	H11	107.481
H10	C13	H12	107.880	H11	C13	H12	107.694
C13	C9	C17	110.416	H14	C17	H15	107.837
H14	C17	H16	107.709	H15	C17	H16	107.769

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.090
2	H	0.071
3	H	0.084
4	C	-0.295
5	H	0.069
6	H	0.059
7	C	-0.100
8	H	0.055
9	C	0.083
10	H	0.093
11	H	0.086
12	H	0.071
13	C	-0.320
14	H	0.086
15	H	0.083
16	H	0.071
17	C	-0.285

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

	x	y	z	Total
	-0.033	-0.041	-0.073	0.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.070	0.273	-0.242
y	0.273	-35.732	0.086
z	-0.242	0.086	-35.076

Traceless
	x	y	z
x	-0.666	0.273	-0.242
y	0.273	-0.159	0.086
z	-0.242	0.086	0.826

Polar
3z²-r²	1.651
x²-y²	-0.338
xy	0.273
xz	-0.242
yz	0.086

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

	x	y	z
x	9.294	-0.017	0.008
y	-0.017	8.519	-0.012
z	0.008	-0.012	7.869

<r²> (average value of r²) Å²

<r²>	157.702
(<r²>)^1/2	12.558

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

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