CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-196.407279
Energy at 298.15K	-196.420504
HF Energy	-196.407279
Nuclear repulsion energy	192.899976

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	2929	55.32
2	A	3219	2918	95.22
3	A	3212	2911	119.53
4	A	3209	2909	79.67
5	A	3207	2907	7.93
6	A	3199	2899	5.52
7	A	3168	2872	21.40
8	A	3157	2861	9.77
9	A	3154	2858	67.05
10	A	3147	2852	36.26
11	A	3138	2845	29.74
12	A	3123	2831	8.75
13	A	1631	1479	3.63
14	A	1625	1473	10.79
15	A	1621	1470	1.73
16	A	1617	1465	9.49
17	A	1613	1462	1.26
18	A	1606	1456	0.22
19	A	1601	1451	0.30
20	A	1544	1400	4.94
21	A	1538	1394	1.32
22	A	1530	1386	5.62
23	A	1513	1372	0.57
24	A	1486	1347	1.47
25	A	1442	1307	2.76
26	A	1404	1273	1.26
27	A	1306	1184	0.14
28	A	1289	1169	1.88
29	A	1260	1142	2.07
30	A	1113	1009	0.75
31	A	1098	996	1.22
32	A	1059	960	1.86
33	A	1034	937	0.05
34	A	1000	906	0.41
35	A	975	883	0.34
36	A	854	774	0.55
37	A	813	737	0.95
38	A	486	441	0.11
39	A	442	401	0.08
40	A	392	355	0.01
41	A	286	259	0.01
42	A	279	253	0.01
43	A	243	220	0.00
44	A	227	206	0.02
45	A	98	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37093.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33621.7 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/Def2TZVPP

A	B	C
0.24500	0.11200	0.08558

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.934	-0.589	0.287
H2	-2.215	0.006	-1.192
H3	-2.206	0.994	0.253
C4	-2.104	-0.019	-0.113
H5	-0.791	-1.692	0.001
H6	-0.680	-0.637	1.372
C7	-0.772	-0.646	0.289
H8	0.352	-0.003	-1.406
C9	0.480	-0.002	-0.325
H10	-0.121	2.092	-0.176
H11	1.600	1.853	-0.313
H12	0.791	1.508	1.199
C13	0.693	1.446	0.120
H14	2.605	-0.426	-0.477
H15	1.607	-1.859	-0.363
H16	1.898	-0.880	1.059
C17	1.719	-0.841	-0.011

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7488	1.7429	1.0834	2.4274	2.5024	2.1626	3.7422	3.5177	3.9136	5.1847	4.3707	4.1629	5.5940	4.7598	4.9021	4.6692
H2	1.7488		1.7503	1.0848	2.5166	3.0567	2.1674	2.5751	2.8305	3.1251	4.3283	4.1237	3.5002	4.8916	4.3323	4.7711	4.1931
H3	1.7429	1.7503		1.0816	3.0470	2.4988	2.1789	3.2073	2.9228	2.3953	3.9428	3.1847	2.9378	5.0695	4.8023	4.5836	4.3409
C4	1.0834	1.0848	1.0816		2.1307	2.1489	1.5263	2.7754	2.5931	2.8969	4.1550	3.5260	3.1666	4.7411	4.1502	4.2585	3.9119
H5	2.4274	2.5166	3.0470	2.1307		1.7341	1.0856	2.4776	2.1395	3.8474	4.2875	3.7653	3.4738	3.6557	2.4308	3.0015	2.6502
H6	2.5024	3.0567	2.4988	2.1489	1.7341		1.0873	3.0303	2.1514	3.1872	3.7732	2.6060	2.7918	3.7755	3.1201	2.6083	2.7764
C7	2.1626	2.1674	2.1789	1.5263	1.0856	1.0873		2.1326	1.5359	2.8526	3.4976	2.8123	2.5600	3.4701	2.7492	2.7890	2.5166
H8	3.7422	2.5751	3.2073	2.7754	2.4776	3.0303	2.1326		1.0882	2.4744	2.4889	3.0429	2.1313	2.4740	2.4719	3.0388	2.1252
C9	3.5177	2.8305	2.9228	2.5931	2.1395	2.1514	1.5359	1.0882		2.1841	2.1670	2.1679	1.5301	2.1724	2.1727	2.1671	1.5286
H10	3.9136	3.1251	2.3953	2.8969	3.8474	3.1872	2.8526	2.4744	2.1841		1.7431	1.7509	1.0811	3.7236	4.3170	3.7997	3.4663
H11	5.1847	4.3283	3.9428	4.1550	4.2875	3.7732	3.4976	2.4889	2.1670	1.7431		1.7498	1.0837	2.4962	3.7127	3.0725	2.7131
H12	4.3707	4.1237	3.1847	3.5260	3.7653	2.6060	2.8123	3.0429	2.1679	1.7509	1.7498		1.0857	3.1370	3.8007	2.6358	2.8002
C13	4.1629	3.5002	2.9378	3.1666	3.4738	2.7918	2.5600	2.1313	1.5301	1.0811	1.0837	1.0857		2.7415	3.4634	2.7829	2.5097
H14	5.5940	4.8916	5.0695	4.7411	3.6557	3.7755	3.4701	2.4740	2.1724	3.7236	2.4962	3.1370	2.7415		1.7505	1.7502	1.0837
H15	4.7598	4.3323	4.8023	4.1502	2.4308	3.1201	2.7492	2.4719	2.1727	4.3170	3.7127	3.8007	3.4634	1.7505		1.7509	1.0837
H16	4.9021	4.7711	4.5836	4.2585	3.0015	2.6083	2.7890	3.0388	2.1671	3.7997	3.0725	2.6358	2.7829	1.7502	1.7509		1.0853
C17	4.6692	4.1931	4.3409	3.9119	2.6502	2.7764	2.5166	2.1252	1.5286	3.4663	2.7131	2.8002	2.5097	1.0837	1.0837	1.0853

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	107.523	H1	C4	H3	107.229
H1	C4	C7	110.783	H2	C4	H3	107.792
H2	C4	C7	111.086	H3	C4	C7	112.216
C4	C7	H5	108.140	C4	C7	H6	109.462
C4	C7	C9	115.730	H5	C7	H6	105.891
H5	C7	C9	108.168	H6	C7	C9	108.994
C7	C9	H8	107.494	C7	C9	C13	113.220
C7	C9	C17	110.414	H8	C9	C13	107.778
H8	C9	C17	107.419	C9	C13	H10	112.392
C9	C13	H11	110.847	C9	C13	H12	110.795
C9	C17	H14	111.390	C9	C17	H15	111.416
C9	C17	H16	110.868	H10	C13	H11	107.262
H10	C13	H12	107.817	H11	C13	H12	107.519
C13	C9	C17	110.275	H14	C17	H15	107.737
H14	C17	H16	107.593	H15	C17	H16	107.656

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	H	0.062
2	H	0.048
3	H	0.050
4	C	-0.196
5	H	0.040
6	H	0.029
7	C	-0.059
8	H	-0.008
9	C	0.125
10	H	0.059
11	H	0.059
12	H	0.049
13	C	-0.218
14	H	0.057
15	H	0.055
16	H	0.048
17	C	-0.199

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

	x	y	z	Total
	-0.031	-0.043	-0.075	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.101	0.294	-0.238
y	0.294	-35.720	0.089
z	-0.238	0.089	-34.993

Traceless
	x	y	z
x	-0.744	0.294	-0.238
y	0.294	-0.173	0.089
z	-0.238	0.089	0.917

Polar
3z²-r²	1.834
x²-y²	-0.381
xy	0.294
xz	-0.238
yz	0.089

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

	x	y	z
x	9.644	-0.042	0.018
y	-0.042	8.786	-0.022
z	0.018	-0.022	8.002

<r²> (average value of r²) Å²

<r²>	157.596
(<r²>)^1/2	12.554

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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