CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-197.716903
Energy at 298.15K	-197.729657
HF Energy	-197.716903
Nuclear repulsion energy	192.030909

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3010	38.93
2	A	3045	3002	72.93
3	A	3040	2998	30.28
4	A	3038	2995	88.14
5	A	3034	2992	36.07
6	A	3029	2986	8.78
7	A	2987	2946	25.21
8	A	2975	2933	23.68
9	A	2972	2930	48.06
10	A	2966	2924	40.87
11	A	2953	2912	33.71
12	A	2936	2895	8.78
13	A	1486	1466	4.81
14	A	1480	1459	7.69
15	A	1476	1456	4.37
16	A	1472	1451	8.74
17	A	1468	1447	1.57
18	A	1461	1440	0.15
19	A	1453	1433	0.15
20	A	1392	1373	4.04
21	A	1382	1363	3.40
22	A	1370	1351	4.28
23	A	1351	1332	0.14
24	A	1341	1322	2.35
25	A	1301	1283	2.76
26	A	1273	1255	1.45
27	A	1180	1164	0.15
28	A	1171	1154	1.67
29	A	1146	1130	2.48
30	A	1024	1009	0.42
31	A	1006	992	2.31
32	A	968	955	3.22
33	A	948	934	0.10
34	A	913	901	0.77
35	A	896	883	0.50
36	A	783	772	0.56
37	A	750	739	1.78
38	A	450	443	0.18
39	A	408	402	0.14
40	A	364	359	0.00
41	A	261	258	0.01
42	A	251	248	0.00
43	A	219	216	0.01
44	A	204	201	0.03
45	A	85	84	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34379.0 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 33897.7 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 B97D3/cc-pVTZ

A	B	C
0.24313	0.11147	0.08520

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.938	-0.602	0.296
H2	-2.207	-0.012	-1.203
H3	-2.186	0.994	0.252
C4	-2.095	-0.035	-0.112
H5	-0.767	-1.727	-0.001
H6	-0.657	-0.652	1.383
C7	-0.760	-0.667	0.288
H8	0.346	-0.004	-1.424
C9	0.481	-0.003	-0.332
H10	-0.200	2.076	-0.167
H11	1.551	1.896	-0.316
H12	0.751	1.505	1.213
C13	0.651	1.452	0.122
H14	2.629	-0.375	-0.478
H15	1.651	-1.849	-0.361
H16	1.916	-0.844	1.073
C17	1.741	-0.815	-0.010

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7694	1.7647	1.0951	2.4628	2.5266	2.1783	3.7549	3.5273	3.8578	5.1737	4.3459	4.1386	5.6247	4.7996	4.9208	4.6938
H2	1.7694		1.7685	1.0965	2.5413	3.0814	2.1782	2.5622	2.8255	3.0752	4.3067	4.1091	3.4731	4.9032	4.3544	4.7816	4.2017
H3	1.7647	1.7685		1.0945	3.0784	2.5142	2.1889	3.1958	2.9061	2.2999	3.8862	3.1319	2.8762	5.0584	4.8136	4.5684	4.3314
C4	1.0951	1.0965	1.0945		2.1540	2.1641	1.5304	2.7713	2.5858	2.8369	4.1310	3.4967	3.1313	4.7504	4.1692	4.2597	3.9163
H5	2.4628	2.5413	3.0784	2.1540		1.7556	1.0980	2.4958	2.1534	3.8481	4.3121	3.7709	3.4826	3.6855	2.4468	3.0210	2.6684
H6	2.5266	3.0814	2.5142	2.1641	1.7556		1.0995	3.0499	2.1576	3.1703	3.7753	2.5810	2.7795	3.7862	3.1303	2.5983	2.7782
C7	2.1783	2.1782	2.1889	1.5304	1.0980	1.0995		2.1435	1.5385	2.8368	3.5042	2.8033	2.5517	3.4870	2.7621	2.7942	2.5237
H8	3.7549	2.5622	3.1958	2.7713	2.4958	3.0499	2.1435		1.1005	2.4907	2.5077	3.0652	2.1453	2.4990	2.4970	3.0664	2.1456
C9	3.5273	2.8255	2.9061	2.5858	2.1534	2.1576	1.5385	1.1005		2.1938	2.1796	2.1756	1.5335	2.1847	2.1854	2.1766	1.5333
H10	3.8578	3.0752	2.2999	2.8369	3.8481	3.1703	2.8368	2.4907	2.1938		1.7671	1.7711	1.0940	3.7563	4.3437	3.8132	3.4861
H11	5.1737	4.3067	3.8862	4.1310	4.3121	3.7753	3.5042	2.5077	2.1796	1.7671		1.7702	1.0954	2.5191	3.7464	3.0934	2.7348
H12	4.3459	4.1091	3.1319	3.4967	3.7709	2.5810	2.8033	3.0652	2.1756	1.7711	1.7702		1.0974	3.1501	3.8127	2.6255	2.8036
C13	4.1386	3.4731	2.8762	3.1313	3.4826	2.7795	2.5517	2.1453	1.5335	1.0940	1.0954	1.0974		2.7592	3.4828	2.7886	2.5194
H14	5.6247	4.9032	5.0584	4.7504	3.6855	3.7862	3.4870	2.4990	2.1847	3.7563	2.5191	3.1501	2.7592		1.7727	1.7701	1.0955
H15	4.7996	4.3544	4.8136	4.1692	2.4468	3.1303	2.7621	2.4970	2.1854	4.3437	3.7464	3.8127	3.4828	1.7727		1.7710	1.0956
H16	4.9208	4.7816	4.5684	4.2597	3.0210	2.5983	2.7942	3.0664	2.1766	3.8132	3.0934	2.6255	2.7886	1.7701	1.7710		1.0972
C17	4.6938	4.2017	4.3314	3.9163	2.6684	2.7782	2.5237	2.1456	1.5333	3.4861	2.7348	2.8036	2.5194	1.0955	1.0956	1.0972

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	107.630	H1	C4	H3	107.343
H1	C4	C7	111.089	H2	C4	H3	107.678
H2	C4	C7	110.936	H3	C4	C7	111.963
C4	C7	H5	108.740	C4	C7	H6	109.673
C4	C7	C9	115.177	H5	C7	H6	105.954
H5	C7	C9	108.313	H6	C7	C9	108.581
C7	C9	H8	107.375	C7	C9	C13	112.633
C7	C9	C17	110.500	H8	C9	C13	107.890
H8	C9	C17	107.784	C9	C13	H10	112.279
C9	C13	H11	110.947	C9	C13	H12	110.439
C9	C17	H14	111.436	C9	C17	H15	111.419
C9	C17	H16	110.528	H10	C13	H11	107.529
H10	C13	H12	107.841	H11	C13	H12	107.620
C13	C9	C17	110.458	H14	C17	H15	107.937
H14	C17	H16	107.645	H15	C17	H16	107.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.083
2	H	0.076
3	H	0.082
4	C	-0.274
5	H	0.065
6	H	0.059
7	C	-0.099
8	H	0.053
9	C	0.028
10	H	0.080
11	H	0.077
12	H	0.069
13	C	-0.260
14	H	0.077
15	H	0.076
16	H	0.071
17	C	-0.262

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

	x	y	z	Total
	-0.034	-0.039	-0.076	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.982	0.278	-0.231
y	0.278	-35.665	0.079
z	-0.231	0.079	-35.025

Traceless
	x	y	z
x	-0.637	0.278	-0.231
y	0.278	-0.161	0.079
z	-0.231	0.079	0.799

Polar
3z²-r²	1.597
x²-y²	-0.317
xy	0.278
xz	-0.231
yz	0.079

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

	x	y	z
x	10.591	-0.055	0.014
y	-0.055	9.534	-0.036
z	0.014	-0.036	8.563

<r²> (average value of r²) Å²

<r²>	158.352
(<r²>)^1/2	12.584

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

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