CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-197.618747
Energy at 298.15K	-197.631447
Nuclear repulsion energy	189.959767

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3022	3027	36.35
2	A	3015	3020	73.02
3	A	3011	3016	21.03
4	A	3008	3013	77.42
5	A	3005	3010	34.02
6	A	3000	3005	6.26
7	A	2954	2959	25.41
8	A	2947	2951	18.48
9	A	2943	2948	43.41
10	A	2938	2943	33.66
11	A	2922	2926	34.31
12	A	2902	2906	13.69
13	A	1444	1447	3.46
14	A	1441	1443	5.20
15	A	1437	1439	1.74
16	A	1431	1433	7.90
17	A	1428	1430	1.09
18	A	1419	1421	0.13
19	A	1413	1415	0.28
20	A	1366	1368	2.09
21	A	1358	1360	0.89
22	A	1346	1348	2.45
23	A	1329	1331	0.08
24	A	1317	1320	4.23
25	A	1278	1280	6.39
26	A	1250	1252	2.34
27	A	1158	1160	0.40
28	A	1151	1153	1.53
29	A	1128	1130	2.83
30	A	1014	1016	0.44
31	A	992	994	2.43
32	A	955	956	2.89
33	A	933	935	0.08
34	A	899	901	0.61
35	A	886	887	0.51
36	A	777	778	0.60
37	A	744	745	1.63
38	A	444	445	0.19
39	A	404	404	0.17
40	A	356	357	0.00
41	A	260	261	0.01
42	A	248	248	0.00
43	A	221	222	0.01
44	A	213	213	0.06
45	A	92	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 33898.7 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 33952.9 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/cc-pVDZ

A	B	C
0.23799	0.10899	0.08337

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.972	-0.591	0.320
H2	-2.246	-0.041	-1.221
H3	-2.211	1.022	0.219
C4	-2.119	-0.031	-0.117
H5	-0.781	-1.737	0.017
H6	-0.676	-0.636	1.407
C7	-0.773	-0.661	0.297
H8	0.346	-0.003	-1.437
C9	0.486	-0.003	-0.330
H10	-0.186	2.104	-0.153
H11	1.580	1.910	-0.342
H12	0.802	1.525	1.225
C13	0.676	1.464	0.122
H14	2.652	-0.399	-0.488
H15	1.649	-1.880	-0.374
H16	1.934	-0.876	1.082
C17	1.749	-0.836	-0.014

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7899	1.7857	1.1094	2.4913	2.5408	2.1998	3.8004	3.5670	3.9047	5.2360	4.4208	4.1917	5.6851	4.8476	4.9734	4.7390
H2	1.7899		1.7899	1.1111	2.5605	3.1183	2.2037	2.6016	2.8734	3.1597	4.3840	4.2105	3.5506	4.9656	4.3901	4.8452	4.2484
H3	1.7857	1.7899		1.1093	3.1143	2.5528	2.2145	3.2148	2.9367	2.3263	3.9346	3.2170	2.9228	5.1160	4.8659	4.6404	4.3804
C4	1.1094	1.1111	1.1093		2.1724	2.1844	1.5424	2.7969	2.6139	2.8808	4.1843	3.5724	3.1795	4.8001	4.2055	4.3110	3.9524
H5	2.4913	2.5605	3.1143	2.1724		1.7762	1.1125	2.5282	2.1759	3.8909	4.3600	3.8226	3.5190	3.7192	2.4655	3.0414	2.6861
H6	2.5408	3.1183	2.5528	2.1844	1.7762		1.1143	3.0872	2.1833	3.1909	3.8252	2.6250	2.8089	3.8369	3.1817	2.6413	2.8171
C7	2.1998	2.2037	2.2145	1.5424	1.1125	1.1143		2.1661	1.5529	2.8621	3.5437	2.8502	2.5781	3.5241	2.7940	2.8276	2.5474
H8	3.8004	2.6016	3.2148	2.7969	2.5282	3.0872	2.1661		1.1154	2.5243	2.5263	3.1032	2.1659	2.5245	2.5201	3.1028	2.1646
C9	3.5670	2.8734	2.9367	2.6139	2.1759	2.1833	1.5529	1.1154		2.2182	2.2039	2.2030	1.5465	2.2083	2.2096	2.2036	1.5460
H10	3.9047	3.1597	2.3263	2.8808	3.8909	3.1909	2.8621	2.5243	2.2182		1.7870	1.7921	1.1085	3.7993	4.3924	3.8604	3.5222
H11	5.2360	4.3840	3.9346	4.1843	4.3600	3.8252	3.5437	2.5263	2.2039	1.7870		1.7912	1.1098	2.5503	3.7914	3.1488	2.7705
H12	4.4208	4.2105	3.2170	3.5724	3.8226	2.6250	2.8502	3.1032	2.2030	1.7921	1.7912		1.1120	3.1719	3.8565	2.6586	2.8291
C13	4.1917	3.5506	2.9228	3.1795	3.5190	2.8089	2.5781	2.1659	1.5465	1.1085	1.1098	1.1120		2.7837	3.5183	2.8249	2.5412
H14	5.6851	4.9656	5.1160	4.8001	3.7192	3.8369	3.5241	2.5245	2.2083	3.7993	2.5503	3.1719	2.7837		1.7926	1.7909	1.1097
H15	4.8476	4.3901	4.8659	4.2055	2.4655	3.1817	2.7940	2.5201	2.2096	4.3924	3.7914	3.8565	3.5183	1.7926		1.7916	1.1098
H16	4.9734	4.8452	4.6404	4.3110	3.0414	2.6413	2.8276	3.1028	2.2036	3.8604	3.1488	2.6586	2.8249	1.7909	1.7916		1.1117
C17	4.7390	4.2484	4.3804	3.9524	2.6861	2.8171	2.5474	2.1646	1.5460	3.5222	2.7705	2.8291	2.5412	1.1097	1.1098	1.1117

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	107.433	H1	C4	H3	107.193
H1	C4	C7	111.049	H2	C4	H3	107.437
H2	C4	C7	111.259	H3	C4	C7	112.229
C4	C7	H5	108.741	C4	C7	H6	109.561
C4	C7	C9	115.226	H5	C7	H6	105.816
H5	C7	C9	108.307	H6	C7	C9	108.770
C7	C9	H8	107.409	C7	C9	C13	112.572
C7	C9	C17	110.578	H8	C9	C13	107.817
H8	C9	C17	107.745	C9	C13	H10	112.280
C9	C13	H11	111.068	C9	C13	H12	110.868
C9	C17	H14	111.449	C9	C17	H15	111.547
C9	C17	H16	110.956	H10	C13	H11	107.334
H10	C13	H12	107.618	H11	C13	H12	107.453
C13	C9	C17	110.514	H14	C17	H15	107.732
H14	C17	H16	107.454	H15	C17	H16	107.502

Electronic energy levels

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

Number	Element	Mulliken
1	H	-0.001
2	H	0.003
3	H	0.009
4	C	0.021
5	H	-0.019
6	H	-0.016
7	C	0.029
8	H	-0.031
9	C	-0.084
10	H	-0.001
11	H	-0.004
12	H	-0.001
13	C	0.052
14	H	-0.006
15	H	-0.005
16	H	-0.001
17	C	0.056

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

	x	y	z	Total
	-0.038	-0.020	-0.063	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.931	0.213	-0.188
y	0.213	-35.704	0.055
z	-0.188	0.055	-35.278

Traceless
	x	y	z
x	-0.440	0.213	-0.188
y	0.213	-0.100	0.055
z	-0.188	0.055	0.540

Polar
3z²-r²	1.080
x²-y²	-0.227
xy	0.213
xz	-0.188
yz	0.055

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

	x	y	z
x	9.947	-0.012	-0.016
y	-0.012	8.940	-0.027
z	-0.016	-0.027	8.077

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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