CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-196.406449
Energy at 298.15K	-196.419293
Nuclear repulsion energy	190.802617

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3031	28.54
2	A	3052	3025	55.52
3	A	3049	3021	73.94
4	A	3047	3020	15.46
5	A	3044	3017	18.10
6	A	3038	3011	4.02
7	A	3000	2972	13.50
8	A	2978	2951	18.28
9	A	2973	2946	25.63
10	A	2969	2942	29.45
11	A	2962	2935	20.33
12	A	2955	2928	3.16
13	A	1531	1517	7.47
14	A	1526	1512	12.00
15	A	1521	1508	3.67
16	A	1519	1505	16.31
17	A	1511	1497	4.34
18	A	1505	1492	0.10
19	A	1492	1479	0.21
20	A	1416	1403	4.36
21	A	1406	1393	15.91
22	A	1394	1382	8.40
23	A	1356	1344	3.05
24	A	1347	1335	0.70
25	A	1313	1301	1.30
26	A	1292	1280	0.87
27	A	1194	1183	0.41
28	A	1182	1171	2.94
29	A	1154	1143	3.76
30	A	1024	1015	3.84
31	A	1019	1010	1.68
32	A	991	982	11.06
33	A	963	954	0.07
34	A	933	924	2.75
35	A	899	891	0.72
36	A	796	789	1.79
37	A	758	751	3.65
38	A	450	446	0.47
39	A	409	406	0.51
40	A	361	358	0.06
41	A	268	265	0.03
42	A	257	254	0.02
43	A	230	228	0.06
44	A	218	216	0.04
45	A	99	98	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34729.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34413.1 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 PBEPBE/3-21G

A	B	C
0.24015	0.11029	0.08462

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.955	-0.568	0.339
H2	-2.219	-0.086	-1.220
H3	-2.161	1.024	0.183
C4	-2.104	-0.036	-0.121
H5	-0.766	-1.745	0.040
H6	-0.649	-0.609	1.409
C7	-0.761	-0.670	0.308
H8	0.330	-0.009	-1.447
C9	0.478	-0.005	-0.347
H10	-0.225	2.076	-0.133
H11	1.544	1.913	-0.339
H12	0.784	1.481	1.224
C13	0.652	1.457	0.126
H14	2.643	-0.366	-0.488
H15	1.659	-1.861	-0.364
H16	1.913	-0.831	1.081
C17	1.752	-0.817	-0.014

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7899	1.7863	1.1045	2.5030	2.5429	2.1966	3.7809	3.5465	3.8300	5.1832	4.3550	4.1424	5.6623	4.8428	4.9310	4.7273
H2	1.7899		1.7900	1.1056	2.5394	3.1063	2.1907	2.5603	2.8360	3.1355	4.3515	4.1770	3.5263	4.9244	4.3493	4.7871	4.2142
H3	1.7863	1.7900		1.1040	3.1035	2.5404	2.2006	3.1510	2.8816	2.2257	3.8461	3.1568	2.8463	5.0455	4.8176	4.5648	4.3289
C4	1.1045	1.1056	1.1040		2.1765	2.1881	1.5458	2.7718	2.5923	2.8266	4.1421	3.5288	3.1441	4.7724	4.1890	4.2673	3.9361
H5	2.5030	2.5394	3.1035	2.1765		1.7833	1.1081	2.5349	2.1743	3.8630	4.3435	3.7698	3.5034	3.7150	2.4611	3.0159	2.6847
H6	2.5429	3.1063	2.5404	2.1881	1.7833		1.1087	3.0783	2.1727	3.1249	3.7721	2.5402	2.7580	3.8071	3.1685	2.5920	2.7990
C7	2.1966	2.1907	2.2006	1.5458	1.1081	1.1087		2.1695	1.5517	2.8321	3.5223	2.8022	2.5602	3.5089	2.7797	2.7879	2.5383
H8	3.7809	2.5603	3.1510	2.7718	2.5349	3.0783	2.1695		1.1097	2.5264	2.5292	3.0922	2.1746	2.5289	2.5230	3.0934	2.1747
C9	3.5465	2.8360	2.8816	2.5923	2.1743	2.1727	1.5517	1.1097		2.2067	2.1943	2.1839	1.5465	2.1990	2.1999	2.1861	1.5474
H10	3.8300	3.1355	2.2257	2.8266	3.8630	3.1249	2.8321	2.5264	2.2067		1.7889	1.7933	1.1039	3.7835	4.3705	3.8068	3.5062
H11	5.1832	4.3515	3.8461	4.1421	4.3435	3.7721	3.5223	2.5292	2.1943	1.7889		1.7919	1.1052	2.5346	3.7760	3.1116	2.7575
H12	4.3550	4.1770	3.1568	3.5288	3.7698	2.5402	2.8022	3.0922	2.1839	1.7933	1.7919		1.1066	3.1301	3.8019	2.5759	2.7837
C13	4.1424	3.5263	2.8463	3.1441	3.5034	2.7580	2.5602	2.1746	1.5465	1.1039	1.1052	1.1066		2.7690	3.5023	2.7815	2.5306
H14	5.6623	4.9244	5.0455	4.7724	3.7150	3.8071	3.5089	2.5289	2.1990	3.7835	2.5346	3.1301	2.7690		1.7939	1.7918	1.1050
H15	4.8428	4.3493	4.8176	4.1890	2.4611	3.1685	2.7797	2.5230	2.1999	4.3705	3.7760	3.8019	3.5023	1.7939		1.7930	1.1052
H16	4.9310	4.7871	4.5648	4.2673	3.0159	2.5920	2.7879	3.0934	2.1861	3.8068	3.1116	2.5759	2.7815	1.7918	1.7930		1.1064
C17	4.7273	4.2142	4.3289	3.9361	2.6847	2.7990	2.5383	2.1747	1.5474	3.5062	2.7575	2.7837	2.5306	1.1050	1.1052	1.1064

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	108.165	H1	C4	H3	107.963
H1	C4	C7	110.854	H2	C4	H3	108.212
H2	C4	C7	110.332	H3	C4	C7	111.205
C4	C7	H5	109.076	C4	C7	H6	109.945
C4	C7	C9	113.630	H5	C7	H6	107.113
H5	C7	C9	108.513	H6	C7	C9	108.352
C7	C9	H8	108.059	C7	C9	C13	111.448
C7	C9	C17	109.976	H8	C9	C13	108.795
H8	C9	C17	108.740	C9	C13	H10	111.640
C9	C13	H11	110.582	C9	C13	H12	109.688
C9	C17	H14	110.904	C9	C17	H15	110.962
C9	C17	H16	109.811	H10	C13	H11	108.159
H10	C13	H12	108.448	H11	C13	H12	108.231
C13	C9	C17	109.759	H14	C17	H15	108.507
H14	C17	H16	108.240	H15	C17	H16	108.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	H	0.200
2	H	0.199
3	H	0.203
4	C	-0.600
5	H	0.198
6	H	0.194
7	C	-0.377
8	H	0.199
9	C	-0.262
10	H	0.201
11	H	0.198
12	H	0.195
13	C	-0.570
14	H	0.196
15	H	0.196
16	H	0.196
17	C	-0.566

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

	x	y	z	Total
	-0.018	-0.009	-0.028	0.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.003	0.164	-0.119
y	0.164	-34.911	0.045
z	-0.119	0.045	-34.629

Traceless
	x	y	z
x	-0.233	0.164	-0.119
y	0.164	-0.095	0.045
z	-0.119	0.045	0.328

Polar
3z²-r²	0.655
x²-y²	-0.092
xy	0.164
xz	-0.119
yz	0.045

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

	x	y	z
x	8.604	0.050	-0.032
y	0.050	7.725	-0.004
z	-0.032	-0.004	7.081

<r²> (average value of r²) Å²

<r²>	159.094
(<r²>)^1/2	12.613

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

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

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