CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-197.730671
Energy at 298.15K	-197.743665
HF Energy	-197.730671
Nuclear repulsion energy	192.337714

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	2995	28.75
2	A	3138	2990	78.42
3	A	3136	2987	14.61
4	A	3130	2981	80.69
5	A	3127	2979	38.35
6	A	3123	2975	9.46
7	A	3082	2935	25.08
8	A	3054	2909	15.55
9	A	3051	2906	58.25
10	A	3047	2903	33.72
11	A	3040	2896	44.72
12	A	3034	2890	6.58
13	A	1530	1457	3.70
14	A	1518	1446	19.34
15	A	1516	1444	8.92
16	A	1512	1440	7.83
17	A	1507	1436	4.88
18	A	1496	1425	0.36
19	A	1487	1417	0.05
20	A	1435	1367	8.67
21	A	1429	1361	3.81
22	A	1420	1352	11.09
23	A	1401	1335	1.62
24	A	1371	1306	0.75
25	A	1334	1271	1.30
26	A	1306	1244	1.14
27	A	1213	1156	0.77
28	A	1207	1150	0.54
29	A	1180	1124	2.44
30	A	1068	1018	0.25
31	A	1038	989	2.89
32	A	998	950	3.78
33	A	978	932	0.24
34	A	936	892	1.11
35	A	933	889	0.50
36	A	809	770	0.31
37	A	773	736	2.16
38	A	465	443	0.15
39	A	423	403	0.10
40	A	382	364	0.02
41	A	292	278	0.01
42	A	262	249	0.01
43	A	234	223	0.01
44	A	224	213	0.03
45	A	93	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35435.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 33755.6 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 wB97X-D/cc-pVDZ

A	B	C
0.24415	0.11221	0.08560

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.936	-0.611	0.285
H2	-2.205	0.015	-1.198
H3	-2.191	0.987	0.281
C4	-2.095	-0.031	-0.108
H5	-0.773	-1.724	-0.022
H6	-0.657	-0.668	1.376
C7	-0.761	-0.669	0.281
H8	0.353	-0.003	-1.425
C9	0.482	-0.003	-0.332
H10	-0.190	2.081	-0.179
H11	1.559	1.890	-0.308
H12	0.742	1.506	1.214
C13	0.653	1.451	0.121
H14	2.630	-0.376	-0.468
H15	1.650	-1.847	-0.362
H16	1.907	-0.848	1.077
C17	1.739	-0.815	-0.007

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7684	1.7625	1.0943	2.4524	2.5270	2.1761	3.7566	3.5262	3.8730	5.1786	4.3442	4.1425	5.6216	4.7941	4.9132	4.6890
H2	1.7684		1.7693	1.0960	2.5413	3.0797	2.1772	2.5678	2.8226	3.0599	4.2983	4.0892	3.4595	4.9047	4.3621	4.7777	4.2028
H3	1.7625	1.7693		1.0940	3.0741	2.5078	2.1878	3.2191	2.9154	2.3266	3.9026	3.1216	2.8861	5.0653	4.8167	4.5602	4.3333
C4	1.0943	1.0960	1.0940		2.1499	2.1625	1.5295	2.7801	2.5872	2.8455	4.1342	3.4876	3.1312	4.7514	4.1704	4.2535	3.9154
H5	2.4524	2.5413	3.0741	2.1499		1.7554	1.0977	2.4890	2.1525	3.8522	4.3110	3.7753	3.4837	3.6869	2.4497	3.0258	2.6713
H6	2.5270	3.0797	2.5078	2.1625	1.7554		1.0994	3.0502	2.1579	3.1921	3.7807	2.5903	2.7895	3.7799	3.1200	2.5878	2.7703
C7	2.1761	2.1772	2.1878	1.5295	1.0977	1.0994		2.1432	1.5376	2.8456	3.5044	2.8032	2.5534	3.4847	2.7596	2.7898	2.5208
H8	3.7566	2.5678	3.2191	2.7801	2.4890	3.0502	2.1432		1.1002	2.4882	2.5077	3.0643	2.1440	2.4974	2.4924	3.0638	2.1428
C9	3.5262	2.8226	2.9154	2.5872	2.1525	2.1579	1.5376	1.1002		2.1943	2.1783	2.1753	1.5327	2.1842	2.1839	2.1752	1.5322
H10	3.8730	3.0599	2.3266	2.8455	3.8522	3.1921	2.8456	2.4882	2.1943		1.7645	1.7715	1.0938	3.7509	4.3417	3.8149	3.4841
H11	5.1786	4.2983	3.9026	4.1342	4.3110	3.7807	3.5044	2.5077	2.1783	1.7645		1.7697	1.0950	2.5114	3.7394	3.0887	2.7285
H12	4.3442	4.0892	3.1216	3.4876	3.7753	2.5903	2.8032	3.0643	2.1753	1.7715	1.7697		1.0973	3.1513	3.8146	2.6299	2.8054
C13	4.1425	3.4595	2.8861	3.1312	3.4837	2.7895	2.5534	2.1440	1.5327	1.0938	1.0950	1.0973		2.7558	3.4802	2.7884	2.5170
H14	5.6216	4.9047	5.0653	4.7514	3.6869	3.7799	3.4847	2.4974	2.1842	3.7509	2.5114	3.1513	2.7558		1.7711	1.7699	1.0951
H15	4.7941	4.3621	4.8167	4.1704	2.4497	3.1200	2.7596	2.4924	2.1839	4.3417	3.7394	3.8146	3.4802	1.7711		1.7707	1.0953
H16	4.9132	4.7777	4.5602	4.2535	3.0258	2.5878	2.7898	3.0638	2.1752	3.8149	3.0887	2.6299	2.7884	1.7699	1.7707		1.0970
C17	4.6890	4.2028	4.3333	3.9154	2.6713	2.7703	2.5208	2.1428	1.5322	3.4841	2.7285	2.8054	2.5170	1.0951	1.0953	1.0970

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	107.683	H1	C4	H3	107.302
H1	C4	C7	110.983	H2	C4	H3	107.781
H2	C4	C7	110.962	H3	C4	C7	111.935
C4	C7	H5	108.715	C4	C7	H6	109.601
C4	C7	C9	115.028	H5	C7	H6	106.059
H5	C7	C9	108.369	H6	C7	C9	108.688
C7	C9	H8	107.522	C7	C9	C13	112.537
C7	C9	C17	110.403	H8	C9	C13	107.916
H8	C9	C17	107.857	C9	C13	H10	112.254
C9	C13	H11	110.892	C9	C13	H12	110.517
C9	C17	H14	111.395	C9	C17	H15	111.357
C9	C17	H16	110.567	H10	C13	H11	107.441
H10	C13	H12	107.904	H11	C13	H12	107.649
C13	C9	C17	110.421	H14	C17	H15	107.917
H14	C17	H16	107.692	H15	C17	H16	107.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.156
2	H	0.154
3	H	0.152
4	C	-0.593
5	H	0.142
6	H	0.146
7	C	-0.189
8	H	0.139
9	C	0.098
10	H	0.150
11	H	0.151
12	H	0.154
13	C	-0.559
14	H	0.152
15	H	0.150
16	H	0.152
17	C	-0.556

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

	x	y	z	Total
	-0.036	-0.040	-0.081	0.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.724	0.282	-0.222
y	0.282	-35.535	0.086
z	-0.222	0.086	-34.971

Traceless
	x	y	z
x	-0.471	0.282	-0.222
y	0.282	-0.188	0.086
z	-0.222	0.086	0.659

Polar
3z²-r²	1.318
x²-y²	-0.189
xy	0.282
xz	-0.222
yz	0.086

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

	x	y	z
x	9.731	-0.023	0.026
y	-0.023	8.912	-0.040
z	0.026	-0.040	8.152

<r²> (average value of r²) Å²

<r²>	157.582
(<r²>)^1/2	12.553

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

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

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