CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-197.619843
Energy at 298.15K	-197.632529
HF Energy	-197.619843
Nuclear repulsion energy	190.150111

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3035	3011	41.63
2	A	3028	3003	74.84
3	A	3023	2999	32.61
4	A	3023	2998	78.47
5	A	3018	2994	41.26
6	A	3012	2988	5.96
7	A	2967	2943	25.00
8	A	2964	2940	25.51
9	A	2961	2937	37.71
10	A	2955	2931	32.03
11	A	2935	2911	34.03
12	A	2914	2890	14.04
13	A	1506	1493	3.77
14	A	1502	1490	5.06
15	A	1498	1486	1.51
16	A	1493	1481	8.58
17	A	1489	1477	0.93
18	A	1482	1470	0.17
19	A	1474	1462	0.25
20	A	1411	1399	2.00
21	A	1401	1389	1.50
22	A	1389	1378	2.04
23	A	1359	1348	0.13
24	A	1347	1336	4.75
25	A	1306	1296	6.85
26	A	1277	1267	2.00
27	A	1183	1174	0.13
28	A	1169	1159	2.25
29	A	1144	1135	2.66
30	A	1015	1007	0.44
31	A	1003	995	2.12
32	A	970	962	3.77
33	A	946	938	0.05
34	A	915	908	0.89
35	A	888	881	0.41
36	A	783	776	0.86
37	A	745	739	1.61
38	A	444	440	0.23
39	A	404	401	0.20
40	A	357	354	0.00
41	A	258	256	0.02
42	A	249	247	0.00
43	A	220	218	0.02
44	A	211	209	0.04
45	A	92	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34381.0 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 34102.5 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 BLYP/6-31G*

A	B	C
0.23821	0.10897	0.08333

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.969	-0.609	0.297
H2	-2.239	-0.007	-1.211
H3	-2.220	1.001	0.256
C4	-2.122	-0.033	-0.114
H5	-0.783	-1.736	-0.004
H6	-0.676	-0.659	1.393
C7	-0.772	-0.670	0.290
H8	0.355	-0.003	-1.430
C9	0.488	-0.003	-0.330
H10	-0.185	2.102	-0.172
H11	1.576	1.910	-0.323
H12	0.770	1.532	1.220
C13	0.668	1.468	0.122
H14	2.654	-0.393	-0.483
H15	1.664	-1.870	-0.367
H16	1.942	-0.867	1.079
C17	1.758	-0.830	-0.010

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7798	1.7760	1.1031	2.4770	2.5420	2.1971	3.7939	3.5646	3.9139	5.2325	4.4066	4.1912	5.6803	4.8466	4.9791	4.7418
H2	1.7798		1.7804	1.1041	2.5621	3.1062	2.2006	2.6030	2.8656	3.1226	4.3611	4.1640	3.5217	4.9616	4.4060	4.8437	4.2539
H3	1.7760	1.7804		1.1023	3.1024	2.5371	2.2115	3.2379	2.9472	2.3533	3.9460	3.1871	2.9285	5.1233	4.8704	4.6361	4.3880
C4	1.1031	1.1041	1.1023		2.1693	2.1804	1.5462	2.8054	2.6191	2.8835	4.1824	3.5490	3.1766	4.8038	4.2160	4.3168	3.9628
H5	2.4770	2.5621	3.1024	2.1693		1.7664	1.1059	2.5164	2.1741	3.8883	4.3545	3.8202	3.5197	3.7214	2.4776	3.0583	2.6980
H6	2.5420	3.1062	2.5371	2.1804	1.7664		1.1071	3.0757	2.1799	3.2116	3.8225	2.6313	2.8186	3.8307	3.1679	2.6444	2.8141
C7	2.1971	2.2006	2.2115	1.5462	1.1059	1.1071		2.1617	1.5547	2.8709	3.5418	2.8452	2.5831	3.5232	2.7942	2.8334	2.5532
H8	3.7939	2.6030	3.2379	2.8054	2.5164	3.0757	2.1617		1.1082	2.5119	2.5259	3.0914	2.1618	2.5167	2.5156	3.0918	2.1609
C9	3.5646	2.8656	2.9472	2.6191	2.1741	2.1799	1.5547	1.1082		2.2156	2.2007	2.2000	1.5494	2.2062	2.2072	2.2014	1.5495
H10	3.9139	3.1226	2.3533	2.8835	3.8883	3.2116	2.8709	2.5119	2.2156		1.7774	1.7819	1.1022	3.7922	4.3860	3.8607	3.5216
H11	5.2325	4.3611	3.9460	4.1824	4.3545	3.8225	3.5418	2.5259	2.2007	1.7774		1.7808	1.1034	2.5480	3.7818	3.1323	2.7644
H12	4.4066	4.1640	3.1871	3.5490	3.8202	2.6313	2.8452	3.0914	2.2000	1.7819	1.7808		1.1050	3.1868	3.8596	2.6741	2.8411
C13	4.1912	3.5217	2.9285	3.1766	3.5197	2.8186	2.5831	2.1618	1.5494	1.1022	1.1034	1.1050		2.7884	3.5182	2.8273	2.5477
H14	5.6803	4.9616	5.1233	4.8038	3.7214	3.8307	3.5232	2.5167	2.2062	3.7922	2.5480	3.1868	2.7884		1.7823	1.7808	1.1035
H15	4.8466	4.4060	4.8704	4.2160	2.4776	3.1679	2.7942	2.5156	2.2072	4.3860	3.7818	3.8596	3.5182	1.7823		1.7816	1.1036
H16	4.9791	4.8437	4.6361	4.3168	3.0583	2.6444	2.8334	3.0918	2.2014	3.8607	3.1323	2.6741	2.8273	1.7808	1.7816		1.1048
C17	4.7418	4.2539	4.3880	3.9628	2.6980	2.8141	2.5532	2.1609	1.5495	3.5216	2.7644	2.8411	2.5477	1.1035	1.1036	1.1048

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	107.484	H1	C4	H3	107.283
H1	C4	C7	110.954	H2	C4	H3	107.591
H2	C4	C7	111.165	H3	C4	C7	112.142
C4	C7	H5	108.619	C4	C7	H6	109.408
C4	C7	C9	115.266	H5	C7	H6	105.919
H5	C7	C9	108.418	H6	C7	C9	108.801
C7	C9	H8	107.359	C7	C9	C13	112.644
C7	C9	C17	110.670	H8	C9	C13	107.710
H8	C9	C17	107.638	C9	C13	H10	112.250
C9	C13	H11	110.992	C9	C13	H12	110.848
C9	C17	H14	111.417	C9	C17	H15	111.492
C9	C17	H16	110.959	H10	C13	H11	107.385
H10	C13	H12	107.669	H11	C13	H12	107.486
C13	C9	C17	110.595	H14	C17	H15	107.718
H14	C17	H16	107.497	H15	C17	H16	107.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.126
2	H	0.126
3	H	0.132
4	C	-0.410
5	H	0.110
6	H	0.109
7	C	-0.205
8	H	0.099
9	C	-0.019
10	H	0.129
11	H	0.124
12	H	0.123
13	C	-0.408
14	H	0.123
15	H	0.123
16	H	0.124
17	C	-0.406

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

	x	y	z	Total
	-0.029	-0.020	-0.046	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.391	0.198	-0.162
y	0.198	-35.166	0.053
z	-0.162	0.053	-34.719

Traceless
	x	y	z
x	-0.449	0.198	-0.162
y	0.198	-0.111	0.053
z	-0.162	0.053	0.560

Polar
3z²-r²	1.120
x²-y²	-0.225
xy	0.198
xz	-0.162
yz	0.053

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

	x	y	z
x	9.134	0.033	-0.033
y	0.033	8.210	-0.010
z	-0.033	-0.010	7.500

<r²> (average value of r²) Å²

<r²>	161.087
(<r²>)^1/2	12.692

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

using model chemistry: BLYP/6-31G*

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: BLYP/6-31G*

States and conformations

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