CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-34.442535
Energy at 298.15K	-34.455701
Nuclear repulsion energy	111.824184

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	2943	72.44
2	A	3246	2932	137.59
3	A	3239	2926	213.06
4	A	3236	2924	36.50
5	A	3235	2922	20.38
6	A	3226	2914	3.95
7	A	3197	2888	23.89
8	A	3179	2872	6.45
9	A	3173	2866	75.58
10	A	3166	2860	66.12
11	A	3163	2857	31.28
12	A	3155	2850	10.17
13	A	1646	1487	3.06
14	A	1639	1480	9.95
15	A	1635	1477	1.45
16	A	1631	1473	8.24
17	A	1626	1469	0.90
18	A	1620	1464	0.07
19	A	1614	1458	0.24
20	A	1556	1406	3.76
21	A	1551	1401	0.68
22	A	1543	1394	3.71
23	A	1521	1374	0.30
24	A	1485	1342	2.27
25	A	1439	1300	4.05
26	A	1403	1267	2.10
27	A	1304	1178	0.18
28	A	1288	1164	1.65
29	A	1258	1137	1.93
30	A	1115	1008	0.48
31	A	1096	990	0.94
32	A	1054	953	1.05
33	A	1033	933	0.03
34	A	996	900	0.26
35	A	976	882	0.42
36	A	850	768	0.31
37	A	810	731	0.70
38	A	481	434	0.05
39	A	437	395	0.03
40	A	388	350	0.06
41	A	285	257	0.00
42	A	274	247	0.00
43	A	238	215	0.01
44	A	222	200	0.02
45	A	94	85	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37288.3 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 33686.3 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/CEP-121G*

A	B	C
0.24222	0.11068	0.08456

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.932	-0.626	0.292
H2	-2.220	-0.012	-1.191
H3	-2.209	0.970	0.266
C4	-2.105	-0.045	-0.109
H5	-0.769	-1.723	-0.008
H6	-0.663	-0.665	1.374
C7	-0.759	-0.674	0.287
H8	0.353	-0.005	-1.421
C9	0.483	-0.004	-0.337
H10	-0.181	2.080	-0.179
H11	1.556	1.891	-0.316
H12	0.751	1.518	1.202
C13	0.658	1.456	0.118
H14	2.628	-0.382	-0.483
H15	1.660	-1.844	-0.369
H16	1.928	-0.854	1.059
C17	1.748	-0.819	-0.015

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7566	1.7521	1.0878	2.4437	2.5145	2.1734	3.7568	3.5277	3.8883	5.1816	4.3581	4.1538	5.6196	4.7966	4.9260	4.6947
H2	1.7566		1.7576	1.0888	2.5364	3.0710	2.1811	2.5833	2.8346	3.0923	4.3181	4.1105	3.4857	4.9135	4.3687	4.7937	4.2169
H3	1.7521	1.7576		1.0865	3.0661	2.5080	2.1921	3.2191	2.9257	2.3554	3.9199	3.1529	2.9118	5.0784	4.8261	4.5904	4.3523
C4	1.0878	1.0888	1.0865		2.1478	2.1599	1.5378	2.7866	2.5983	2.8678	4.1465	3.5099	3.1523	4.7602	4.1811	4.2765	3.9318
H5	2.4437	2.5364	3.0661	2.1478		1.7434	1.0897	2.4918	2.1520	3.8528	4.3085	3.7789	3.4873	3.6836	2.4588	3.0286	2.6753
H6	2.5145	3.0710	2.5080	2.1599	1.7434		1.0909	3.0455	2.1619	3.1905	3.7824	2.6063	2.7962	3.7889	3.1336	2.6168	2.7865
C7	2.1734	2.1811	2.1921	1.5378	1.0897	1.0909		2.1452	1.5431	2.8531	3.5077	2.8150	2.5643	3.4863	2.7661	2.8022	2.5301
H8	3.7568	2.5833	3.2191	2.7866	2.4918	3.0455	2.1452		1.0916	2.4850	2.5024	3.0584	2.1435	2.4894	2.4893	3.0575	2.1412
C9	3.5277	2.8346	2.9257	2.5983	2.1520	2.1619	1.5431	1.0916		2.1933	2.1779	2.1807	1.5395	2.1833	2.1844	2.1814	1.5392
H10	3.8883	3.0923	2.3554	2.8678	3.8528	3.1905	2.8531	2.4850	2.1933		1.7523	1.7582	1.0864	3.7475	4.3387	3.8192	3.4862
H11	5.1816	4.3181	3.9199	4.1465	4.3085	3.7824	3.5077	2.5024	2.1779	1.7523		1.7574	1.0881	2.5182	3.7367	3.0914	2.7330
H12	4.3581	4.1105	3.1529	3.5099	3.7789	2.6063	2.8150	3.0584	2.1807	1.7582	1.7574		1.0896	3.1573	3.8202	2.6510	2.8168
C13	4.1538	3.4857	2.9118	3.1523	3.4873	2.7962	2.5643	2.1435	1.5395	1.0864	1.0881	1.0896		2.7608	3.4833	2.7989	2.5266
H14	5.6196	4.9135	5.0784	4.7602	3.6836	3.7889	3.4863	2.4894	2.1833	3.7475	2.5182	3.1573	2.7608		1.7577	1.7575	1.0881
H15	4.7966	4.3687	4.8261	4.1811	2.4588	3.1336	2.7661	2.4893	2.1844	4.3387	3.7367	3.8202	3.4833	1.7577		1.7582	1.0881
H16	4.9260	4.7937	4.5904	4.2765	3.0286	2.6168	2.8022	3.0575	2.1814	3.8192	3.0914	2.6510	2.7989	1.7575	1.7582		1.0893
C17	4.6947	4.2169	4.3523	3.9318	2.6753	2.7865	2.5301	2.1412	1.5392	3.4862	2.7330	2.8168	2.5266	1.0881	1.0881	1.0893

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	107.613	H1	C4	H3	107.381
H1	C4	C7	110.569	H2	C4	H3	107.802
H2	C4	C7	111.129	H3	C4	C7	112.150
C4	C7	H5	108.457	C4	C7	H6	109.319
C4	C7	C9	114.994	H5	C7	H6	106.170
H5	C7	C9	108.422	H6	C7	C9	109.112
C7	C9	H8	107.790	C7	C9	C13	112.580
C7	C9	C17	110.342	H8	C9	C13	107.900
H8	C9	C17	107.747	C9	C13	H10	112.129
C9	C13	H11	110.794	C9	C13	H12	110.926
C9	C17	H14	111.243	C9	C17	H15	111.336
C9	C17	H16	111.017	H10	C13	H11	107.387
H10	C13	H12	107.799	H11	C13	H12	107.611
C13	C9	C17	110.301	H14	C17	H15	107.737
H14	C17	H16	107.636	H15	C17	H16	107.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	H	0.169
2	H	0.151
3	H	0.159
4	C	-0.525
5	H	0.152
6	H	0.136
7	C	-0.269
8	H	0.132
9	C	0.028
10	H	0.172
11	H	0.165
12	H	0.148
13	C	-0.564
14	H	0.167
15	H	0.165
16	H	0.148
17	C	-0.533

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

	x	y	z	Total
	-0.035	-0.043	-0.079	0.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.099	0.298	-0.266
y	0.298	-35.711	0.092
z	-0.266	0.092	-35.012

Traceless
	x	y	z
x	-0.737	0.298	-0.266
y	0.298	-0.156	0.092
z	-0.266	0.092	0.893

Polar
3z²-r²	1.786
x²-y²	-0.388
xy	0.298
xz	-0.266
yz	0.092

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

	x	y	z
x	9.073	0.000	-0.011
y	0.000	8.351	-0.012
z	-0.011	-0.012	7.782

<r²> (average value of r²) Å²

<r²>	134.778
(<r²>)^1/2	11.609

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

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