CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-197.472564
Energy at 298.15K	-197.485266
Nuclear repulsion energy	190.986432

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	3036	25.38
2	A	3048	3031	53.37
3	A	3045	3027	17.96
4	A	3042	3024	44.30
5	A	3037	3020	41.79
6	A	3033	3015	7.77
7	A	2984	2967	23.13
8	A	2965	2948	22.34
9	A	2961	2944	31.15
10	A	2956	2939	34.89
11	A	2942	2925	34.59
12	A	2925	2908	11.74
13	A	1434	1426	3.95
14	A	1429	1421	6.88
15	A	1426	1418	4.16
16	A	1420	1411	10.54
17	A	1417	1409	1.83
18	A	1406	1398	0.20
19	A	1401	1393	0.18
20	A	1351	1343	4.72
21	A	1345	1337	1.26
22	A	1336	1328	6.06
23	A	1324	1316	1.10
24	A	1306	1299	1.22
25	A	1266	1258	3.60
26	A	1241	1233	2.28
27	A	1159	1152	1.28
28	A	1150	1144	0.06
29	A	1134	1127	2.84
30	A	1040	1034	0.41
31	A	997	991	3.10
32	A	946	941	4.15
33	A	931	926	0.34
34	A	902	896	0.52
35	A	891	886	1.30
36	A	780	776	0.17
37	A	749	745	2.87
38	A	445	442	0.26
39	A	403	400	0.24
40	A	354	352	0.00
41	A	261	259	0.01
42	A	246	245	0.00
43	A	222	221	0.01
44	A	213	211	0.07
45	A	95	94	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34004.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33807.3 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 PBEPBE/cc-pVDZ

A	B	C
0.24087	0.11058	0.08458

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.956	-0.593	0.320
H2	-2.230	-0.034	-1.217
H3	-2.191	1.017	0.231
C4	-2.102	-0.034	-0.113
H5	-0.770	-1.738	0.003
H6	-0.662	-0.647	1.400
C7	-0.765	-0.663	0.290
H8	0.345	-0.003	-1.438
C9	0.483	-0.002	-0.330
H10	-0.206	2.089	-0.154
H11	1.563	1.908	-0.338
H12	0.783	1.512	1.225
C13	0.661	1.454	0.121
H14	2.644	-0.383	-0.484
H15	1.648	-1.869	-0.368
H16	1.923	-0.858	1.084
C17	1.741	-0.822	-0.012

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7890	1.7847	1.1088	2.4876	2.5359	2.1920	3.7855	3.5490	3.8706	5.2064	4.3851	4.1603	5.6608	4.8264	4.9449	4.7141
H2	1.7890		1.7888	1.1108	2.5543	3.1113	2.1935	2.5843	2.8541	3.1199	4.3508	4.1748	3.5155	4.9409	4.3731	4.8184	4.2241
H3	1.7847	1.7888		1.1092	3.1081	2.5444	2.2043	3.2020	2.9158	2.2886	3.8995	3.1744	2.8866	5.0835	4.8395	4.6003	4.3475
C4	1.1088	1.1108	1.1092		2.1660	2.1768	1.5315	2.7822	2.5940	2.8468	4.1535	3.5360	3.1464	4.7728	4.1823	4.2788	3.9243
H5	2.4876	2.5543	3.1081	2.1660		1.7752	1.1126	2.5157	2.1666	3.8720	4.3425	3.8041	3.5005	3.7055	2.4500	3.0323	2.6733
H6	2.5359	3.1113	2.5444	2.1768	1.7752		1.1146	3.0785	2.1721	3.1795	3.8076	2.6042	2.7927	3.8136	3.1545	2.6119	2.7921
C7	2.1920	2.1935	2.2043	1.5315	1.1126	1.1146		2.1566	1.5421	2.8434	3.5249	2.8290	2.5582	3.5067	2.7764	2.8093	2.5292
H8	3.7855	2.5843	3.2020	2.7822	2.5157	3.0785	2.1566		1.1159	2.5161	2.5197	3.0950	2.1576	2.5178	2.5141	3.0952	2.1571
C9	3.5490	2.8541	2.9158	2.5940	2.1666	2.1721	1.5421	1.1159		2.2092	2.1950	2.1917	1.5356	2.1995	2.2003	2.1922	1.5351
H10	3.8706	3.1199	2.2886	2.8468	3.8720	3.1795	2.8434	2.5161	2.2092		1.7872	1.7919	1.1085	3.7866	4.3757	3.8402	3.5052
H11	5.2064	4.3508	3.8995	4.1535	4.3425	3.8076	3.5249	2.5197	2.1950	1.7872		1.7906	1.1095	2.5375	3.7782	3.1310	2.7557
H12	4.3851	4.1748	3.1744	3.5360	3.8041	2.6042	2.8290	3.0950	2.1917	1.7919	1.7906		1.1119	3.1581	3.8365	2.6337	2.8103
C13	4.1603	3.5155	2.8866	3.1464	3.5005	2.7927	2.5582	2.1576	1.5356	1.1085	1.1095	1.1119		2.7703	3.5011	2.8048	2.5236
H14	5.6608	4.9409	5.0835	4.7728	3.7055	3.8136	3.5067	2.5178	2.1995	3.7866	2.5375	3.1581	2.7703		1.7927	1.7903	1.1094
H15	4.8264	4.3731	4.8395	4.1823	2.4500	3.1545	2.7764	2.5141	2.2003	4.3757	3.7782	3.8365	3.5011	1.7927		1.7910	1.1096
H16	4.9449	4.8184	4.6003	4.2788	3.0323	2.6119	2.8093	3.0952	2.1922	3.8402	3.1310	2.6337	2.8048	1.7903	1.7910		1.1116
C17	4.7141	4.2241	4.3475	3.9243	2.6733	2.7921	2.5292	2.1571	1.5351	3.5052	2.7557	2.8103	2.5236	1.1094	1.1096	1.1116

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	107.417	H1	C4	H3	107.151
H1	C4	C7	111.236	H2	C4	H3	107.366
H2	C4	C7	111.234	H3	C4	C7	112.189
C4	C7	H5	108.974	C4	C7	H6	109.700
C4	C7	C9	115.117	H5	C7	H6	105.693
H5	C7	C9	108.313	H6	C7	C9	108.620
C7	C9	H8	107.368	C7	C9	C13	112.443
C7	C9	C17	110.554	H8	C9	C13	107.876
H8	C9	C17	107.872	C9	C13	H10	112.333
C9	C13	H11	111.142	C9	C13	H12	110.739
C9	C17	H14	111.538	C9	C17	H15	111.593
C9	C17	H16	110.824	H10	C13	H11	107.369
H10	C13	H12	107.607	H11	C13	H12	107.430
C13	C9	C17	110.534	H14	C17	H15	107.782
H14	C17	H16	107.424	H15	C17	H16	107.478

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.027
2	H	0.029
3	H	0.034
4	C	-0.049
5	H	0.012
6	H	0.013
7	C	-0.032
8	H	0.003
9	C	-0.158
10	H	0.026
11	H	0.024
12	H	0.025
13	C	-0.012
14	H	0.022
15	H	0.022
16	H	0.025
17	C	-0.009

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

	x	y	z	Total
	-0.036	-0.023	-0.064	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.546	0.228	-0.193
y	0.228	-35.372	0.054
z	-0.193	0.054	-34.978

Traceless
	x	y	z
x	-0.371	0.228	-0.193
y	0.228	-0.110	0.054
z	-0.193	0.054	0.481

Polar
3z²-r²	0.962
x²-y²	-0.174
xy	0.228
xz	-0.193
yz	0.054

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

	x	y	z
x	9.906	-0.020	-0.009
y	-0.020	8.911	-0.030
z	-0.009	-0.030	8.047

<r²> (average value of r²) Å²

<r²>	159.485
(<r²>)^1/2	12.629

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

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