CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-197.545165
Energy at 298.15K	-197.557833
HF Energy	-197.545165
Nuclear repulsion energy	191.798725

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3005	28.38
2	A	3036	2999	58.56
3	A	3033	2996	15.88
4	A	3030	2993	50.60
5	A	3025	2989	44.30
6	A	3021	2984	7.92
7	A	2975	2939	21.26
8	A	2964	2929	25.84
9	A	2960	2924	32.95
10	A	2955	2919	32.86
11	A	2940	2905	30.58
12	A	2921	2886	7.32
13	A	1460	1442	6.60
14	A	1455	1437	8.69
15	A	1452	1434	4.34
16	A	1447	1429	13.24
17	A	1442	1425	2.17
18	A	1435	1418	0.18
19	A	1428	1410	0.09
20	A	1366	1350	5.33
21	A	1357	1341	5.81
22	A	1346	1330	7.25
23	A	1329	1313	0.40
24	A	1319	1303	1.43
25	A	1278	1262	1.67
26	A	1251	1236	1.29
27	A	1163	1149	0.62
28	A	1158	1144	0.89
29	A	1136	1122	2.57
30	A	1030	1017	0.41
31	A	997	985	2.87
32	A	952	940	4.00
33	A	937	926	0.23
34	A	899	888	0.50
35	A	895	884	1.18
36	A	777	768	0.25
37	A	746	737	2.65
38	A	442	437	0.22
39	A	399	394	0.18
40	A	353	349	0.00
41	A	256	252	0.01
42	A	244	241	0.00
43	A	218	215	0.02
44	A	205	202	0.03
45	A	93	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34082.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 33669.6 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 PBEPBE/Def2TZVPP

A	B	C
0.24264	0.11124	0.08510

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.948	-0.595	0.304
H2	-2.219	-0.019	-1.208
H3	-2.194	1.005	0.242
C4	-2.102	-0.030	-0.113
H5	-0.774	-1.725	0.004
H6	-0.662	-0.642	1.389
C7	-0.765	-0.660	0.290
H8	0.345	-0.005	-1.426
C9	0.482	-0.003	-0.329
H10	-0.182	2.088	-0.164
H11	1.571	1.891	-0.325
H12	0.776	1.507	1.215
C13	0.666	1.453	0.121
H14	2.631	-0.394	-0.484
H15	1.637	-1.863	-0.362
H16	1.915	-0.855	1.075
C17	1.737	-0.825	-0.012

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7740	1.7695	1.0989	2.4679	2.5301	2.1831	3.7660	3.5372	3.8814	5.1954	4.3718	4.1578	5.6374	4.8029	4.9304	4.7005
H2	1.7740		1.7750	1.1004	2.5424	3.0908	2.1830	2.5733	2.8398	3.1111	4.3348	4.1436	3.5009	4.9177	4.3564	4.7956	4.2102
H3	1.7695	1.7750		1.0983	3.0858	2.5247	2.1940	3.2012	2.9154	2.3205	3.9091	3.1653	2.8977	5.0756	4.8232	4.5868	4.3432
C4	1.0989	1.1004	1.0983		2.1560	2.1691	1.5317	2.7773	2.5931	2.8596	4.1507	3.5232	3.1496	4.7615	4.1714	4.2700	3.9217
H5	2.4679	2.5424	3.0858	2.1560		1.7612	1.1025	2.5012	2.1572	3.8623	4.3217	3.7831	3.4904	3.6881	2.4424	3.0220	2.6668
H6	2.5301	3.0908	2.5247	2.1691	1.7612		1.1040	3.0573	2.1613	3.1779	3.7872	2.5919	2.7863	3.7969	3.1376	2.6057	2.7842
C7	2.1831	2.1830	2.1940	1.5317	1.1025	1.1040		2.1465	1.5398	2.8458	3.5131	2.8154	2.5576	3.4936	2.7647	2.8000	2.5256
H8	3.7660	2.5733	3.2012	2.7773	2.5012	3.0573	2.1465		1.1053	2.5005	2.5114	3.0738	2.1494	2.5028	2.5005	3.0728	2.1472
C9	3.5372	2.8398	2.9154	2.5931	2.1572	2.1613	1.5398	1.1053		2.2001	2.1841	2.1797	1.5343	2.1900	2.1901	2.1802	1.5339
H10	3.8814	3.1111	2.3205	2.8596	3.8623	3.1779	2.8458	2.5005	2.2001		1.7720	1.7775	1.0981	3.7655	4.3545	3.8211	3.4924
H11	5.1954	4.3348	3.9091	4.1507	4.3217	3.7872	3.5131	2.5114	2.1841	1.7720		1.7757	1.0995	2.5233	3.7542	3.1013	2.7390
H12	4.3718	4.1436	3.1653	3.5232	3.7831	2.5919	2.8154	3.0738	2.1797	1.7775	1.7757		1.1016	3.1532	3.8193	2.6267	2.8052
C13	4.1578	3.5009	2.8977	3.1496	3.4904	2.7863	2.5576	2.1494	1.5343	1.0981	1.0995	1.1016		2.7631	3.4883	2.7923	2.5204
H14	5.6374	4.9177	5.0756	4.7615	3.6881	3.7969	3.4936	2.5028	2.1900	3.7655	2.5233	3.1532	2.7631		1.7779	1.7759	1.0995
H15	4.8029	4.3564	4.8232	4.1714	2.4424	3.1376	2.7647	2.5005	2.1901	4.3545	3.7542	3.8193	3.4883	1.7779		1.7768	1.0997
H16	4.9304	4.7956	4.5868	4.2700	3.0220	2.6057	2.8000	3.0728	2.1802	3.8211	3.1013	2.6267	2.7923	1.7759	1.7768		1.1012
C17	4.7005	4.2102	4.3432	3.9217	2.6668	2.7842	2.5256	2.1472	1.5339	3.4924	2.7390	2.8052	2.5204	1.0995	1.0997	1.1012

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	107.536	H1	C4	H3	107.289
H1	C4	C7	111.113	H2	C4	H3	107.664
H2	C4	C7	111.008	H3	C4	C7	112.018
C4	C7	H5	108.775	C4	C7	H6	109.699
C4	C7	C9	115.187	H5	C7	H6	105.908
H5	C7	C9	108.317	H6	C7	C9	108.548
C7	C9	H8	107.347	C7	C9	C13	112.608
C7	C9	C17	110.509	H8	C9	C13	107.927
H8	C9	C17	107.789	C9	C13	H10	112.331
C9	C13	H11	110.968	C9	C13	H12	110.497
C9	C17	H14	111.465	C9	C17	H15	111.457
C9	C17	H16	110.586	H10	C13	H11	107.480
H10	C13	H12	107.812	H11	C13	H12	107.559
C13	C9	C17	110.461	H14	C17	H15	107.886
H14	C17	H16	107.600	H15	C17	H16	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	H	0.080
2	H	0.072
3	H	0.076
4	C	-0.262
5	H	0.056
6	H	0.044
7	C	-0.085
8	H	0.024
9	C	0.080
10	H	0.076
11	H	0.074
12	H	0.066
13	C	-0.261
14	H	0.075
15	H	0.073
16	H	0.068
17	C	-0.254

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

	x	y	z	Total
	-0.035	-0.044	-0.079	0.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.134	0.290	-0.243
y	0.290	-35.877	0.083
z	-0.243	0.083	-35.267

Traceless
	x	y	z
x	-0.562	0.290	-0.243
y	0.290	-0.176	0.083
z	-0.243	0.083	0.739

Polar
3z²-r²	1.477
x²-y²	-0.257
xy	0.290
xz	-0.243
yz	0.083

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

	x	y	z
x	10.880	-0.056	0.026
y	-0.056	9.783	-0.032
z	0.026	-0.032	8.795

<r²> (average value of r²) Å²

<r²>	158.786
(<r²>)^1/2	12.601

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

using model chemistry: PBEPBE/Def2TZVPP

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/Def2TZVPP

States and conformations

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