CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-197.683351
Energy at 298.15K	-197.696038
Nuclear repulsion energy	190.359826

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3017	3005	43.30
2	A	3009	2998	80.77
3	A	3005	2994	30.91
4	A	3004	2992	93.86
5	A	3001	2989	28.67
6	A	2995	2983	6.80
7	A	2954	2942	25.27
8	A	2949	2938	22.40
9	A	2946	2935	45.43
10	A	2941	2929	33.42
11	A	2925	2914	31.74
12	A	2905	2894	9.11
13	A	1479	1473	7.31
14	A	1475	1469	7.45
15	A	1471	1465	2.80
16	A	1466	1460	11.95
17	A	1462	1457	1.68
18	A	1456	1450	0.11
19	A	1449	1443	0.15
20	A	1385	1380	3.65
21	A	1375	1370	4.42
22	A	1364	1358	4.35
23	A	1338	1333	0.28
24	A	1331	1326	2.90
25	A	1293	1288	3.09
26	A	1263	1258	1.46
27	A	1168	1163	0.12
28	A	1155	1150	2.20
29	A	1130	1126	2.65
30	A	1003	999	0.54
31	A	994	990	2.30
32	A	963	959	3.80
33	A	936	932	0.04
34	A	907	903	0.77
35	A	878	875	0.46
36	A	777	774	0.83
37	A	739	736	1.46
38	A	444	442	0.17
39	A	403	401	0.14
40	A	356	355	0.01
41	A	256	255	0.01
42	A	242	241	0.00
43	A	216	216	0.01
44	A	206	206	0.04
45	A	91	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34059.0 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 33926.2 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 BLYP/6-311G**

A	B	C
0.23864	0.10904	0.08340

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.965	-0.586	0.315
H2	-2.242	-0.050	-1.215
H3	-2.212	1.014	0.208
C4	-2.121	-0.031	-0.120
H5	-0.782	-1.727	0.029
H6	-0.680	-0.625	1.401
C7	-0.774	-0.658	0.301
H8	0.345	-0.004	-1.425
C9	0.485	-0.003	-0.328
H10	-0.176	2.099	-0.151
H11	1.576	1.903	-0.341
H12	0.806	1.525	1.215
C13	0.679	1.465	0.122
H14	2.642	-0.406	-0.491
H15	1.645	-1.874	-0.374
H16	1.936	-0.877	1.070
C17	1.749	-0.838	-0.015

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7757	1.7717	1.1001	2.4798	2.5300	2.1917	3.7850	3.5581	3.8993	5.2198	4.4141	4.1859	5.6678	4.8357	4.9673	4.7325
H2	1.7757		1.7766	1.1014	2.5481	3.1005	2.1958	2.5958	2.8679	3.1642	4.3759	4.2037	3.5511	4.9500	4.3749	4.8331	4.2412
H3	1.7717	1.7766		1.0995	3.0969	2.5410	2.2072	3.2005	2.9323	2.3348	3.9295	3.2225	2.9274	5.1060	4.8534	4.6400	4.3789
C4	1.1001	1.1014	1.0995		2.1658	2.1778	1.5438	2.7901	2.6147	2.8845	4.1781	3.5736	3.1837	4.7922	4.2000	4.3118	3.9547
H5	2.4798	2.5481	3.0969	2.1658		1.7628	1.1030	2.5209	2.1694	3.8776	4.3442	3.8079	3.5113	3.7068	2.4644	3.0317	2.6827
H6	2.5300	3.1005	2.5410	2.1778	1.7628		1.1045	3.0701	2.1764	3.1752	3.8098	2.6195	2.8016	3.8298	3.1809	2.6492	2.8204
C7	2.1917	2.1958	2.2072	1.5438	1.1030	1.1045		2.1592	1.5534	2.8571	3.5349	2.8455	2.5789	3.5164	2.7906	2.8259	2.5498
H8	3.7850	2.5958	3.2005	2.7901	2.5209	3.0701	2.1592		1.1057	2.5129	2.5150	3.0855	2.1590	2.5121	2.5082	3.0855	2.1576
C9	3.5581	2.8679	2.9323	2.6147	2.1694	2.1764	1.5534	1.1057		2.2104	2.1957	2.1952	1.5472	2.2003	2.2016	2.1966	1.5471
H10	3.8993	3.1642	2.3348	2.8845	3.8776	3.1752	2.8571	2.5129	2.2104		1.7732	1.7783	1.0992	3.7860	4.3758	3.8488	3.5148
H11	5.2198	4.3759	3.9295	4.1781	4.3442	3.8098	3.5349	2.5150	2.1957	1.7732		1.7773	1.1004	2.5478	3.7775	3.1389	2.7662
H12	4.4141	4.2037	3.2225	3.5736	3.8079	2.6195	2.8455	3.0855	2.1952	1.7783	1.7773		1.1023	3.1642	3.8444	2.6588	2.8265
C13	4.1859	3.5511	2.9274	3.1837	3.5113	2.8016	2.5789	2.1590	1.5472	1.0992	1.1004	1.1023		2.7803	3.5106	2.8224	2.5435
H14	5.6678	4.9500	5.1060	4.7922	3.7068	3.8298	3.5164	2.5121	2.2003	3.7860	2.5478	3.1642	2.7803		1.7784	1.7772	1.1005
H15	4.8357	4.3749	4.8534	4.2000	2.4644	3.1809	2.7906	2.5082	2.2016	4.3758	3.7775	3.8444	3.5106	1.7784		1.7783	1.1005
H16	4.9673	4.8331	4.6400	4.3118	3.0317	2.6492	2.8259	3.0855	2.1966	3.8488	3.1389	2.6588	2.8224	1.7772	1.7783		1.1021
C17	4.7325	4.2412	4.3789	3.9547	2.6827	2.8204	2.5498	2.1576	1.5471	3.5148	2.7662	2.8265	2.5435	1.1005	1.1005	1.1021

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	107.528	H1	C4	H3	107.310
H1	C4	C7	110.876	H2	C4	H3	107.654
H2	C4	C7	111.117	H3	C4	C7	112.143
C4	C7	H5	108.678	C4	C7	H6	109.518
C4	C7	C9	115.180	H5	C7	H6	105.983
H5	C7	C9	108.318	H6	C7	C9	108.764
C7	C9	H8	107.388	C7	C9	C13	112.555
C7	C9	C17	110.651	H8	C9	C13	107.782
H8	C9	C17	107.682	C9	C13	H10	112.172
C9	C13	H11	110.925	C9	C13	H12	110.770
C9	C17	H14	111.295	C9	C17	H15	111.398
C9	C17	H16	110.908	H10	C13	H11	107.439
H10	C13	H12	107.756	H11	C13	H12	107.582
C13	C9	C17	110.568	H14	C17	H15	107.801
H14	C17	H16	107.586	H15	C17	H16	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	H	0.101
2	H	0.096
3	H	0.099
4	C	-0.279
5	H	0.098
6	H	0.095
7	C	-0.192
8	H	0.100
9	C	-0.178
10	H	0.100
11	H	0.098
12	H	0.094
13	C	-0.261
14	H	0.098
15	H	0.097
16	H	0.094
17	C	-0.260

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

	x	y	z	Total
	-0.035	-0.036	-0.072	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.398	0.251	-0.225
y	0.251	-36.138	0.072
z	-0.225	0.072	-35.635

Traceless
	x	y	z
x	-0.512	0.251	-0.225
y	0.251	-0.121	0.072
z	-0.225	0.072	0.633

Polar
3z²-r²	1.266
x²-y²	-0.260
xy	0.251
xz	-0.225
yz	0.072

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

	x	y	z
x	10.206	-0.027	-0.013
y	-0.027	9.191	-0.031
z	-0.013	-0.031	8.308

<r²> (average value of r²) Å²

<r²>	161.512
(<r²>)^1/2	12.709

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

using model chemistry: BLYP/6-311G**

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: BLYP/6-311G**

States and conformations

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