CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-196.359032
Energy at 298.15K	-196.372252
Nuclear repulsion energy	192.564456

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	2938	49.21
2	A	3233	2928	91.98
3	A	3227	2922	120.52
4	A	3225	2920	50.19
5	A	3223	2918	15.55
6	A	3215	2911	4.16
7	A	3181	2880	20.96
8	A	3165	2866	7.94
9	A	3161	2863	55.27
10	A	3155	2857	37.98
11	A	3148	2850	29.91
12	A	3134	2838	10.46
13	A	1633	1479	2.88
14	A	1626	1472	7.29
15	A	1623	1470	1.07
16	A	1618	1465	7.31
17	A	1614	1462	0.97
18	A	1607	1455	0.22
19	A	1601	1450	0.21
20	A	1546	1400	3.80
21	A	1539	1394	0.79
22	A	1531	1387	4.37
23	A	1515	1371	0.53
24	A	1485	1345	2.15
25	A	1441	1304	4.29
26	A	1403	1271	1.54
27	A	1306	1183	0.14
28	A	1289	1167	1.98
29	A	1260	1141	2.12
30	A	1114	1009	0.57
31	A	1097	994	1.34
32	A	1056	956	1.96
33	A	1033	936	0.07
34	A	997	903	0.43
35	A	975	883	0.29
36	A	852	772	0.52
37	A	812	735	1.05
38	A	485	439	0.13
39	A	441	399	0.10
40	A	391	354	0.00
41	A	288	261	0.01
42	A	279	253	0.01
43	A	243	220	0.00
44	A	228	206	0.02
45	A	98	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37169.9 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 33657.3 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/6-31G(2df,p)

A	B	C
0.24415	0.11168	0.08531

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.926	-0.603	0.290
H2	-2.208	0.000	-1.193
H3	-2.193	0.986	0.260
C4	-2.096	-0.029	-0.112
H5	-0.775	-1.710	-0.009
H6	-0.668	-0.654	1.371
C7	-0.762	-0.662	0.286
H8	0.353	-0.002	-1.412
C9	0.481	-0.003	-0.329
H10	-0.174	2.076	-0.174
H11	1.560	1.879	-0.313
H12	0.758	1.511	1.204
C13	0.662	1.450	0.122
H14	2.616	-0.389	-0.473
H15	1.639	-1.844	-0.363
H16	1.911	-0.858	1.064
C17	1.734	-0.822	-0.009

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7545	1.7500	1.0861	2.4375	2.5043	2.1647	3.7432	3.5146	3.8688	5.1628	4.3443	4.1374	5.5986	4.7760	4.9052	4.6754
H2	1.7545		1.7553	1.0873	2.5259	3.0621	2.1717	2.5705	2.8243	3.0800	4.3020	4.1015	3.4740	4.8931	4.3465	4.7747	4.1980
H3	1.7500	1.7553		1.0851	3.0575	2.5004	2.1826	3.2018	2.9107	2.3353	3.9004	3.1420	2.8956	5.0548	4.8042	4.5703	4.3315
C4	1.0861	1.0873	1.0851		2.1401	2.1519	1.5291	2.7731	2.5863	2.8516	4.1295	3.4995	3.1385	4.7397	4.1605	4.2574	3.9131
H5	2.4375	2.5259	3.0575	2.1401		1.7407	1.0882	2.4819	2.1438	3.8368	4.2929	3.7672	3.4741	3.6691	2.4441	3.0152	2.6623
H6	2.5043	3.0621	2.5004	2.1519	1.7407		1.0897	3.0359	2.1535	3.1760	3.7712	2.5976	2.7857	3.7759	3.1221	2.6049	2.7756
C7	2.1647	2.1717	2.1826	1.5291	1.0882	1.0897		2.1362	1.5360	2.8383	3.4947	2.8062	2.5532	3.4733	2.7541	2.7910	2.5191
H8	3.7432	2.5705	3.2018	2.7731	2.4819	3.0359	2.1362		1.0904	2.4755	2.4909	3.0490	2.1348	2.4806	2.4794	3.0485	2.1332
C9	3.5146	2.8243	2.9107	2.5863	2.1438	2.1535	1.5360	1.0904		2.1845	2.1694	2.1719	1.5319	2.1746	2.1757	2.1724	1.5314
H10	3.8688	3.0800	2.3353	2.8516	3.8368	3.1760	2.8383	2.4755	2.1845		1.7507	1.7564	1.0848	3.7343	4.3228	3.8061	3.4732
H11	5.1628	4.3020	3.9004	4.1295	4.2929	3.7712	3.4947	2.4909	2.1694	1.7507		1.7555	1.0864	2.5065	3.7242	3.0843	2.7233
H12	4.3443	4.1015	3.1420	3.4995	3.7672	2.5976	2.8062	3.0490	2.1719	1.7564	1.7555		1.0882	3.1422	3.8062	2.6383	2.8042
C13	4.1374	3.4740	2.8956	3.1385	3.4741	2.7857	2.5532	2.1348	1.5319	1.0848	1.0864	1.0882		2.7485	3.4702	2.7888	2.5157
H14	5.5986	4.8931	5.0548	4.7397	3.6691	3.7759	3.4733	2.4806	2.1746	3.7343	2.5065	3.1422	2.7485		1.7561	1.7554	1.0864
H15	4.7760	4.3465	4.8042	4.1605	2.4441	3.1221	2.7541	2.4794	2.1757	4.3228	3.7242	3.8062	3.4702	1.7561		1.7561	1.0864
H16	4.9052	4.7747	4.5703	4.2574	3.0152	2.6049	2.7910	3.0485	2.1724	3.8061	3.0843	2.6383	2.7888	1.7554	1.7561		1.0879
C17	4.6754	4.1980	4.3315	3.9131	2.6623	2.7756	2.5191	2.1332	1.5314	3.4732	2.7233	2.8042	2.5157	1.0864	1.0864	1.0879

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	107.418
H1	C4	C7	110.595	H2	C4	H3	107.801
H2	C4	C7	111.084	H3	C4	C7	112.089
C4	C7	H5	108.530	C4	C7	H6	109.365
C4	C7	C9	115.083	H5	C7	H6	106.123
H5	C7	C9	108.346	H6	C7	C9	109.015
C7	C9	H8	107.639	C7	C9	C13	112.651
C7	C9	C17	110.417	H8	C9	C13	107.808
H8	C9	C17	107.717	C9	C13	H10	112.062
C9	C13	H11	110.746	C9	C13	H12	110.845
C9	C17	H14	111.197	C9	C17	H15	111.291
C9	C17	H16	110.931	H10	C13	H11	107.481
H10	C13	H12	107.864	H11	C13	H12	107.659
C13	C9	C17	110.411	H14	C17	H15	107.847
H14	C17	H16	107.675	H15	C17	H16	107.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.132
2	H	0.128
3	H	0.132
4	C	-0.413
5	H	0.118
6	H	0.115
7	C	-0.220
8	H	0.105
9	C	-0.053
10	H	0.133
11	H	0.130
12	H	0.127
13	C	-0.412
14	H	0.129
15	H	0.129
16	H	0.128
17	C	-0.410

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

	x	y	z	Total
	-0.022	-0.035	-0.055	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.689	0.266	-0.195
y	0.266	-35.324	0.070
z	-0.195	0.070	-34.654

Traceless
	x	y	z
x	-0.700	0.266	-0.195
y	0.266	-0.152	0.070
z	-0.195	0.070	0.852

Polar
3z²-r²	1.703
x²-y²	-0.365
xy	0.266
xz	-0.195
yz	0.070

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

	x	y	z
x	8.680	0.008	-0.013
y	0.008	7.911	-0.008
z	-0.013	-0.008	7.278

<r²> (average value of r²) Å²

<r²>	157.781
(<r²>)^1/2	12.561

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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