CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-197.490820
Energy at 298.15K	-197.503763
HF Energy	-197.273203
Nuclear repulsion energy	192.194960

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3000	35.20
2	A	3152	2992	58.08
3	A	3146	2986	59.74
4	A	3146	2986	28.08
5	A	3141	2981	49.90
6	A	3136	2976	3.89
7	A	3092	2934	25.32
8	A	3078	2921	19.28
9	A	3072	2916	30.25
10	A	3067	2911	29.46
11	A	3053	2898	32.36
12	A	3039	2885	11.18
13	A	1565	1485	3.46
14	A	1558	1479	8.82
15	A	1555	1476	2.28
16	A	1551	1472	9.99
17	A	1546	1468	1.27
18	A	1539	1461	0.19
19	A	1532	1454	0.19
20	A	1467	1392	3.91
21	A	1459	1385	2.90
22	A	1449	1375	4.76
23	A	1424	1352	0.26
24	A	1405	1334	2.27
25	A	1359	1290	3.64
26	A	1329	1262	1.52
27	A	1237	1174	0.17
28	A	1225	1163	1.45
29	A	1198	1137	2.33
30	A	1074	1020	0.13
31	A	1050	997	2.31
32	A	1007	955	3.71
33	A	989	939	0.21
34	A	951	902	0.93
35	A	939	891	0.51
36	A	816	775	0.51
37	A	781	741	1.91
38	A	462	439	0.21
39	A	421	400	0.17
40	A	373	354	0.00
41	A	273	259	0.00
42	A	267	253	0.01
43	A	231	220	0.01
44	A	220	209	0.03
45	A	97	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35814.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 33995.3 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 B2PLYP/6-31G*

A	B	C
0.24363	0.11167	0.08535

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.929	-0.609	0.299
H2	-2.206	-0.005	-1.197
H3	-2.178	0.987	0.267
C4	-2.090	-0.037	-0.109
H5	-0.764	-1.731	-0.022
H6	-0.652	-0.673	1.374
C7	-0.755	-0.677	0.281
H8	0.353	-0.004	-1.425
C9	0.482	-0.003	-0.334
H10	-0.221	2.066	-0.168
H11	1.531	1.904	-0.317
H12	0.736	1.506	1.213
C13	0.636	1.452	0.122
H14	2.631	-0.357	-0.471
H15	1.666	-1.837	-0.360
H16	1.917	-0.834	1.076
C17	1.747	-0.805	-0.006

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7679	1.7643	1.0942	2.4595	2.5192	2.1753	3.7560	3.5216	3.8350	5.1567	4.3288	4.1221	5.6189	4.8017	4.9136	4.6899
H2	1.7679		1.7681	1.0952	2.5376	3.0781	2.1778	2.5692	2.8235	3.0479	4.2884	4.0920	3.4560	4.9044	4.3652	4.7813	4.2055
H3	1.7643	1.7681		1.0935	3.0767	2.5115	2.1887	3.2008	2.9003	2.2762	3.8650	3.1065	2.8556	5.0471	4.8104	4.5539	4.3225
C4	1.0942	1.0952	1.0935		2.1532	2.1615	1.5311	2.7753	2.5821	2.8141	4.1143	3.4801	3.1151	4.7461	4.1731	4.2545	3.9146
H5	2.4595	2.5376	3.0767	2.1532		1.7559	1.0971	2.4890	2.1526	3.8382	4.3091	3.7750	3.4803	3.6899	2.4555	3.0334	2.6763
H6	2.5192	3.0781	2.5115	2.1615	1.7559		1.0982	3.0483	2.1564	3.1722	3.7769	2.5878	2.7822	3.7793	3.1203	2.5916	2.7707
C7	2.1753	2.1778	2.1887	1.5311	1.0971	1.0982		2.1422	1.5364	2.8298	3.4992	2.8022	2.5478	3.4832	2.7602	2.7926	2.5214
H8	3.7560	2.5692	3.2008	2.7753	2.4890	3.0483	2.1422		1.0991	2.4893	2.5021	3.0634	2.1438	2.4953	2.4941	3.0648	2.1443
C9	3.5216	2.8235	2.9003	2.5821	2.1526	2.1564	1.5364	1.0991		2.1915	2.1771	2.1753	1.5327	2.1826	2.1836	2.1768	1.5330
H10	3.8350	3.0479	2.2762	2.8141	3.8382	3.1722	2.8298	2.4893	2.1915		1.7663	1.7703	1.0936	3.7548	4.3400	3.8117	3.4842
H11	5.1567	4.2884	3.8650	4.1143	4.3091	3.7769	3.4992	2.5021	2.1771	1.7663		1.7693	1.0947	2.5192	3.7443	3.0960	2.7350
H12	4.3288	4.0920	3.1065	3.4801	3.7750	2.5878	2.8022	3.0634	2.1753	1.7703	1.7693		1.0962	3.1462	3.8101	2.6248	2.8011
C13	4.1221	3.4560	2.8556	3.1151	3.4803	2.7822	2.5478	2.1438	1.5327	1.0936	1.0947	1.0962		2.7577	3.4805	2.7886	2.5185
H14	5.6189	4.9044	5.0471	4.7461	3.6899	3.7793	3.4832	2.4953	2.1826	3.7548	2.5192	3.1462	2.7577		1.7708	1.7692	1.0947
H15	4.8017	4.3652	4.8104	4.1731	2.4555	3.1203	2.7602	2.4941	2.1836	4.3400	3.7443	3.8101	3.4805	1.7708		1.7700	1.0948
H16	4.9136	4.7813	4.5539	4.2545	3.0334	2.5916	2.7926	3.0648	2.1768	3.8117	3.0960	2.6248	2.7886	1.7692	1.7700		1.0959
C17	4.6899	4.2055	4.3225	3.9146	2.6763	2.7707	2.5214	2.1443	1.5330	3.4842	2.7350	2.8011	2.5185	1.0947	1.0948	1.0959

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	107.703	H1	C4	H3	107.501
H1	C4	C7	110.810	H2	C4	H3	107.772
H2	C4	C7	110.948	H3	C4	C7	111.924
C4	C7	H5	108.905	C4	C7	H6	109.488
C4	C7	C9	114.653	H5	C7	H6	106.235
H5	C7	C9	108.497	H6	C7	C9	108.728
C7	C9	H8	107.586	C7	C9	C13	112.228
C7	C9	C17	110.463	H8	C9	C13	107.951
H8	C9	C17	107.975	C9	C13	H10	112.034
C9	C13	H11	110.806	C9	C13	H12	110.584
C9	C17	H14	111.228	C9	C17	H15	111.298
C9	C17	H16	110.692	H10	C13	H11	107.635
H10	C13	H12	107.889	H11	C13	H12	107.724
C13	C9	C17	110.469	H14	C17	H15	107.950
H14	C17	H16	107.727	H15	C17	H16	107.790

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.151
2	H	0.148
3	H	0.153
4	C	-0.466
5	H	0.140
6	H	0.137
7	C	-0.265
8	H	0.133
9	C	-0.099
10	H	0.153
11	H	0.148
12	H	0.144
13	C	-0.461
14	H	0.148
15	H	0.148
16	H	0.145
17	C	-0.457

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.643	0.038	-0.029
y	0.038	7.856	-0.005
z	-0.029	-0.005	7.266

<r²> (average value of r²) Å²

<r²>	157.873
(<r²>)^1/2	12.565

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

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

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