CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-196.272923
Energy at 298.15K	-196.286131
Nuclear repulsion energy	191.954470

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	2958	72.28
2	A	3275	2949	145.96
3	A	3268	2943	189.55
4	A	3264	2939	42.10
5	A	3263	2938	22.47
6	A	3256	2932	3.94
7	A	3225	2904	23.26
8	A	3195	2877	7.23
9	A	3187	2870	58.70
10	A	3183	2866	79.87
11	A	3181	2864	65.46
12	A	3176	2860	6.63
13	A	1662	1497	5.69
14	A	1656	1491	20.38
15	A	1651	1487	4.74
16	A	1649	1484	14.94
17	A	1647	1483	1.43
18	A	1640	1477	0.32
19	A	1634	1472	0.80
20	A	1572	1416	6.52
21	A	1565	1410	11.23
22	A	1554	1399	9.19
23	A	1525	1373	0.85
24	A	1507	1357	1.71
25	A	1464	1318	0.84
26	A	1419	1278	0.49
27	A	1331	1198	0.34
28	A	1314	1183	3.19
29	A	1280	1153	3.18
30	A	1136	1023	1.95
31	A	1125	1013	2.84
32	A	1085	977	5.72
33	A	1057	952	0.07
34	A	1025	923	1.05
35	A	989	890	0.72
36	A	874	787	1.61
37	A	822	740	1.78
38	A	491	442	0.22
39	A	446	401	0.15
40	A	393	354	0.01
41	A	285	257	0.03
42	A	272	245	0.02
43	A	236	213	0.00
44	A	218	197	0.01
45	A	96	87	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37690.0 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 33936.0 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/SDD

A	B	C
0.24229	0.11078	0.08467

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.937	-0.598	0.289
H2	-2.211	-0.015	-1.197
H3	-2.199	0.987	0.244
C4	-2.105	-0.031	-0.116
H5	-0.776	-1.714	0.012
H6	-0.670	-0.640	1.378
C7	-0.765	-0.665	0.295
H8	0.348	-0.003	-1.414
C9	0.481	-0.003	-0.333
H10	-0.175	2.080	-0.166
H11	1.558	1.887	-0.315
H12	0.764	1.511	1.204
C13	0.663	1.457	0.123
H14	2.623	-0.391	-0.476
H15	1.649	-1.846	-0.366
H16	1.917	-0.859	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		1.7537	1.7494	1.0854	2.4475	2.5156	2.1730	3.7476	3.5249	3.8748	5.1722	4.3569	4.1489	5.6162	4.7972	4.9222	4.6955
H2	1.7537		1.7547	1.0862	2.5313	3.0658	2.1771	2.5685	2.8275	3.0983	4.3135	4.1163	3.4888	4.9022	4.3525	4.7810	4.2075
H3	1.7494	1.7547		1.0840	3.0616	2.5045	2.1879	3.1958	2.9145	2.3368	3.9036	3.1580	2.9028	5.0660	4.8167	4.5846	4.3461
C4	1.0854	1.0862	1.0840		2.1480	2.1596	1.5383	2.7752	2.5954	2.8614	4.1401	3.5145	3.1520	4.7553	4.1769	4.2722	3.9309
H5	2.4475	2.5313	3.0616	2.1480		1.7417	1.0870	2.4944	2.1514	3.8461	4.3045	3.7680	3.4845	3.6804	2.4577	3.0149	2.6723
H6	2.5156	3.0658	2.5045	2.1596	1.7417		1.0880	3.0390	2.1588	3.1674	3.7708	2.5910	2.7838	3.7872	3.1420	2.6157	2.7907
C7	2.1730	2.1771	2.1879	1.5383	1.0870	1.0880		2.1435	1.5444	2.8456	3.5047	2.8105	2.5635	3.4853	2.7672	2.7964	2.5320
H8	3.7476	2.5685	3.1958	2.7752	2.4944	3.0390	2.1435		1.0883	2.4840	2.4994	3.0527	2.1433	2.4908	2.4871	3.0528	2.1423
C9	3.5249	2.8275	2.9145	2.5954	2.1514	2.1588	1.5444	1.0883		2.1904	2.1758	2.1763	1.5405	2.1814	2.1823	2.1774	1.5405
H10	3.8748	3.0983	2.3368	2.8614	3.8461	3.1674	2.8456	2.4840	2.1904		1.7500	1.7558	1.0838	3.7454	4.3339	3.8111	3.4848
H11	5.1722	4.3135	3.9036	4.1401	4.3045	3.7708	3.5047	2.4994	2.1758	1.7500		1.7550	1.0855	2.5197	3.7352	3.0929	2.7355
H12	4.3569	4.1163	3.1580	3.5145	3.7680	2.5910	2.8105	3.0527	2.1763	1.7558	1.7550		1.0869	3.1459	3.8106	2.6401	2.8095
C13	4.1489	3.4888	2.9028	3.1520	3.4845	2.7838	2.5635	2.1433	1.5405	1.0838	1.0855	1.0869		2.7593	3.4817	2.7960	2.5282
H14	5.6162	4.9022	5.0660	4.7553	3.6804	3.7872	3.4853	2.4908	2.1814	3.7454	2.5197	3.1459	2.7593		1.7552	1.7551	1.0855
H15	4.7972	4.3525	4.8167	4.1769	2.4577	3.1420	2.7672	2.4871	2.1823	4.3339	3.7352	3.8106	3.4817	1.7552		1.7559	1.0855
H16	4.9222	4.7810	4.5846	4.2722	3.0149	2.6157	2.7964	3.0528	2.1774	3.8111	3.0929	2.6401	2.7960	1.7551	1.7559		1.0867
C17	4.6955	4.2075	4.3461	3.9309	2.6723	2.7907	2.5320	2.1423	1.5405	3.4848	2.7355	2.8095	2.5282	1.0855	1.0855	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	107.501
H1	C4	C7	110.656	H2	C4	H3	107.915
H2	C4	C7	110.932	H3	C4	C7	111.935
C4	C7	H5	108.594	C4	C7	H6	109.440
C4	C7	C9	114.689	H5	C7	H6	106.408
H5	C7	C9	108.438	H6	C7	C9	108.948
C7	C9	H8	107.751	C7	C9	C13	112.397
C7	C9	C17	110.326	H8	C9	C13	108.000
H8	C9	C17	107.920	C9	C13	H10	111.991
C9	C13	H11	110.712	C9	C13	H12	110.670
C9	C17	H14	111.154	C9	C17	H15	111.221
C9	C17	H16	110.762	H10	C13	H11	107.550
H10	C13	H12	107.976	H11	C13	H12	107.777
C13	C9	C17	110.284	H14	C17	H15	107.888
H14	C17	H16	107.802	H15	C17	H16	107.864

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.180
2	H	0.168
3	H	0.178
4	C	-0.590
5	H	0.160
6	H	0.149
7	C	-0.265
8	H	0.151
9	C	0.005
10	H	0.183
11	H	0.176
12	H	0.164
13	C	-0.591
14	H	0.176
15	H	0.175
16	H	0.165
17	C	-0.585

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

	x	y	z	Total
	-0.024	-0.049	-0.062	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.033	0.261	-0.207
y	0.261	-35.712	0.080
z	-0.207	0.080	-35.004

Traceless
	x	y	z
x	-0.675	0.261	-0.207
y	0.261	-0.193	0.080
z	-0.207	0.080	0.868

Polar
3z²-r²	1.736
x²-y²	-0.321
xy	0.261
xz	-0.207
yz	0.080

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

	x	y	z
x	8.219	-0.024	0.001
y	-0.024	7.549	0.003
z	0.001	0.003	6.973

<r²> (average value of r²) Å²

<r²>	158.957
(<r²>)^1/2	12.608

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

using model chemistry: HF/SDD

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/SDD

States and conformations

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