CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-197.523275
Energy at 298.15K	-197.535975
Nuclear repulsion energy	191.414094

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3014	31.00
2	A	3036	3009	70.71
3	A	3033	3006	14.10
4	A	3031	3003	60.95
5	A	3026	2999	47.11
6	A	3022	2994	7.58
7	A	2976	2949	22.68
8	A	2964	2937	25.76
9	A	2959	2932	35.54
10	A	2955	2928	33.38
11	A	2940	2914	32.59
12	A	2922	2896	8.00
13	A	1463	1450	6.75
14	A	1458	1445	9.54
15	A	1455	1442	5.41
16	A	1450	1437	14.14
17	A	1446	1432	2.39
18	A	1438	1425	0.24
19	A	1430	1417	0.08
20	A	1367	1355	6.20
21	A	1359	1346	5.85
22	A	1348	1336	8.55
23	A	1330	1318	0.75
24	A	1320	1308	1.14
25	A	1277	1265	1.59
26	A	1252	1241	1.39
27	A	1162	1152	0.86
28	A	1158	1147	0.68
29	A	1135	1125	2.71
30	A	1030	1021	0.29
31	A	997	988	3.28
32	A	953	944	4.81
33	A	937	928	0.24
34	A	899	891	0.70
35	A	895	887	1.23
36	A	778	770	0.31
37	A	746	740	2.71
38	A	443	439	0.23
39	A	401	397	0.21
40	A	355	352	0.00
41	A	256	254	0.01
42	A	248	246	0.00
43	A	219	217	0.01
44	A	207	205	0.05
45	A	94	94	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34105.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 33794.8 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/6-311G**

A	B	C
0.24171	0.11082	0.08475

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.948	-0.594	0.312
H2	-2.222	-0.033	-1.210
H3	-2.190	1.007	0.232
C4	-2.101	-0.034	-0.114
H5	-0.769	-1.732	0.007
H6	-0.661	-0.644	1.393
C7	-0.764	-0.664	0.291
H8	0.345	-0.004	-1.430
C9	0.482	-0.003	-0.331
H10	-0.202	2.083	-0.156
H11	1.556	1.903	-0.332
H12	0.775	1.510	1.218
C13	0.658	1.454	0.122
H14	2.636	-0.382	-0.483
H15	1.649	-1.860	-0.365
H16	1.922	-0.852	1.077
C17	1.742	-0.820	-0.012

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7772	1.7730	1.1010	2.4770	2.5295	2.1852	3.7712	3.5396	3.8630	5.1895	4.3706	4.1508	5.6444	4.8158	4.9364	4.7068
H2	1.7772		1.7780	1.1027	2.5455	3.0960	2.1862	2.5764	2.8443	3.1096	4.3352	4.1542	3.5041	4.9250	4.3632	4.8039	4.2160
H3	1.7730	1.7780		1.1010	3.0935	2.5320	2.1976	3.1946	2.9113	2.2930	3.8920	3.1644	2.8842	5.0725	4.8280	4.5911	4.3428
C4	1.1010	1.1027	1.1010		2.1607	2.1713	1.5323	2.7769	2.5923	2.8443	4.1438	3.5252	3.1432	4.7640	4.1778	4.2744	3.9239
H5	2.4770	2.5455	3.0935	2.1607		1.7647	1.1047	2.5078	2.1608	3.8601	4.3282	3.7888	3.4928	3.6956	2.4498	3.0265	2.6716
H6	2.5295	3.0960	2.5320	2.1713	1.7647		1.1065	3.0640	2.1654	3.1697	3.7919	2.5946	2.7855	3.8029	3.1473	2.6110	2.7894
C7	2.1852	2.1862	2.1976	1.5323	1.1047	1.1065		2.1508	1.5418	2.8395	3.5157	2.8198	2.5568	3.4985	2.7716	2.8048	2.5292
H8	3.7712	2.5764	3.1946	2.7769	2.5078	3.0640	2.1508		1.1078	2.5058	2.5124	3.0801	2.1524	2.5080	2.5054	3.0806	2.1519
C9	3.5396	2.8443	2.9113	2.5923	2.1608	2.1654	1.5418	1.1078		2.2023	2.1876	2.1841	1.5358	2.1923	2.1932	2.1852	1.5355
H10	3.8630	3.1096	2.2930	2.8443	3.8601	3.1697	2.8395	2.5058	2.2023		1.7757	1.7806	1.1006	3.7738	4.3608	3.8274	3.4976
H11	5.1895	4.3352	3.8920	4.1438	4.3282	3.7919	3.5157	2.5124	2.1876	1.7757		1.7792	1.1016	2.5328	3.7646	3.1165	2.7490
H12	4.3706	4.1542	3.1644	3.5252	3.7888	2.5946	2.8198	3.0801	2.1841	1.7806	1.7792		1.1039	3.1524	3.8240	2.6296	2.8066
C13	4.1508	3.5041	2.8842	3.1432	3.4928	2.7855	2.5568	2.1524	1.5358	1.1006	1.1016	1.1039		2.7667	3.4934	2.7987	2.5238
H14	5.6444	4.9250	5.0725	4.7640	3.6956	3.8029	3.4985	2.5080	2.1923	3.7738	2.5328	3.1524	2.7667		1.7810	1.7790	1.1016
H15	4.8158	4.3632	4.8280	4.1778	2.4498	3.1473	2.7716	2.5054	2.1932	4.3608	3.7646	3.8240	3.4934	1.7810		1.7802	1.1018
H16	4.9364	4.8039	4.5911	4.2744	3.0265	2.6110	2.8048	3.0806	2.1852	3.8274	3.1165	2.6296	2.7987	1.7790	1.7802		1.1036
C17	4.7068	4.2160	4.3428	3.9239	2.6716	2.7894	2.5292	2.1519	1.5355	3.4976	2.7490	2.8066	2.5238	1.1016	1.1018	1.1036

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	107.509	H1	C4	H3	107.254
H1	C4	C7	111.103	H2	C4	H3	107.575
H2	C4	C7	111.085	H3	C4	C7	112.094
C4	C7	H5	108.965	C4	C7	H6	109.686
C4	C7	C9	114.974	H5	C7	H6	105.893
H5	C7	C9	108.338	H6	C7	C9	108.592
C7	C9	H8	107.400	C7	C9	C13	112.360
C7	C9	C17	110.552	H8	C9	C13	107.916
H8	C9	C17	107.903	C9	C13	H10	112.253
C9	C13	H11	111.014	C9	C13	H12	110.606
C9	C17	H14	111.408	C9	C17	H15	111.473
C9	C17	H16	110.726	H10	C13	H11	107.470
H10	C13	H12	107.750	H11	C13	H12	107.551
C13	C9	C17	110.522	H14	C17	H15	107.858
H14	C17	H16	107.552	H15	C17	H16	107.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	H	0.121
2	H	0.116
3	H	0.119
4	C	-0.329
5	H	0.120
6	H	0.118
7	C	-0.237
8	H	0.126
9	C	-0.241
10	H	0.120
11	H	0.118
12	H	0.114
13	C	-0.305
14	H	0.117
15	H	0.116
16	H	0.113
17	C	-0.305

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

	x	y	z	Total
	-0.034	-0.035	-0.072	0.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.929	0.254	-0.223
y	0.254	-35.735	0.068
z	-0.223	0.068	-35.292

Traceless
	x	y	z
x	-0.416	0.254	-0.223
y	0.254	-0.125	0.068
z	-0.223	0.068	0.540

Polar
3z²-r²	1.080
x²-y²	-0.194
xy	0.254
xz	-0.223
yz	0.068

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

	x	y	z
x	10.171	-0.026	-0.008
y	-0.026	9.168	-0.032
z	-0.008	-0.032	8.297

<r²> (average value of r²) Å²

<r²>	159.260
(<r²>)^1/2	12.620

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

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

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