CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-197.848458
Energy at 298.15K	-197.861328
HF Energy	-197.848458
Nuclear repulsion energy	192.273022

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	2992	36.78
2	A	3085	2985	58.33
3	A	3080	2980	30.08
4	A	3078	2978	65.80
5	A	3074	2974	41.18
6	A	3068	2969	6.55
7	A	3029	2931	22.70
8	A	3022	2924	22.75
9	A	3018	2920	40.12
10	A	3013	2915	31.00
11	A	2999	2901	30.03
12	A	2980	2883	7.95
13	A	1514	1464	4.97
14	A	1508	1459	11.17
15	A	1505	1456	2.63
16	A	1501	1452	11.71
17	A	1496	1447	1.49
18	A	1489	1441	0.08
19	A	1482	1434	0.14
20	A	1422	1376	4.21
21	A	1413	1367	4.55
22	A	1401	1355	5.57
23	A	1383	1338	0.24
24	A	1371	1326	2.09
25	A	1331	1288	2.30
26	A	1300	1258	1.24
27	A	1205	1166	0.12
28	A	1194	1155	1.73
29	A	1168	1130	2.37
30	A	1041	1008	0.47
31	A	1026	992	2.22
32	A	987	955	3.04
33	A	964	933	0.08
34	A	930	900	0.69
35	A	912	883	0.46
36	A	798	772	0.59
37	A	764	739	1.57
38	A	457	442	0.16
39	A	414	400	0.12
40	A	364	353	0.01
41	A	264	255	0.01
42	A	256	248	0.00
43	A	224	216	0.01
44	A	213	206	0.03
45	A	94	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34964.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33828.0 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.24356	0.11145	0.08521

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.932	-0.601	0.299
H2	-2.211	-0.016	-1.198
H3	-2.188	0.990	0.248
C4	-2.096	-0.034	-0.113
H5	-0.768	-1.720	-0.003
H6	-0.662	-0.651	1.378
C7	-0.760	-0.666	0.287
H8	0.349	-0.004	-1.416
C9	0.482	-0.003	-0.328
H10	-0.198	2.072	-0.164
H11	1.545	1.894	-0.324
H12	0.760	1.511	1.207
C13	0.652	1.452	0.121
H14	2.624	-0.380	-0.479
H15	1.648	-1.846	-0.362
H16	1.920	-0.848	1.068
C17	1.741	-0.816	-0.010

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7616	1.7577	1.0909	2.4541	2.5136	2.1725	3.7496	3.5219	3.8517	5.1633	4.3495	4.1346	5.6142	4.7918	4.9183	4.6875
H2	1.7616		1.7624	1.0921	2.5327	3.0724	2.1759	2.5694	2.8301	3.0799	4.3042	4.1170	3.4783	4.9019	4.3524	4.7847	4.2036
H3	1.7577	1.7624		1.0902	3.0697	2.5097	2.1866	3.1926	2.9059	2.3021	3.8832	3.1435	2.8803	5.0556	4.8093	4.5743	4.3316
C4	1.0909	1.0921	1.0902		2.1482	2.1579	1.5302	2.7704	2.5865	2.8357	4.1255	3.5051	3.1330	4.7463	4.1664	4.2637	3.9164
H5	2.4541	2.5327	3.0697	2.1482		1.7490	1.0935	2.4878	2.1488	3.8381	4.3033	3.7734	3.4780	3.6782	2.4463	3.0218	2.6666
H6	2.5136	3.0724	2.5097	2.1579	1.7490		1.0949	3.0406	2.1539	3.1636	3.7747	2.5936	2.7806	3.7841	3.1288	2.6079	2.7795
C7	2.1725	2.1759	2.1866	1.5302	1.0935	1.0949		2.1375	1.5366	2.8311	3.4990	2.8099	2.5513	3.4817	2.7595	2.7974	2.5230
H8	3.7496	2.5694	3.1926	2.7704	2.4878	3.0406	2.1375		1.0957	2.4855	2.4955	3.0571	2.1392	2.4888	2.4881	3.0575	2.1386
C9	3.5219	2.8301	2.9059	2.5865	2.1488	2.1539	1.5366	1.0957		2.1895	2.1749	2.1741	1.5324	2.1804	2.1813	2.1753	1.5324
H10	3.8517	3.0799	2.3021	2.8357	3.8381	3.1636	2.8311	2.4855	2.1895		1.7594	1.7642	1.0900	3.7516	4.3353	3.8117	3.4821
H11	5.1633	4.3042	3.8832	4.1255	4.3033	3.7747	3.4990	2.4955	2.1749	1.7594		1.7632	1.0913	2.5220	3.7415	3.0983	2.7359
H12	4.3495	4.1170	3.1435	3.5051	3.7734	2.5936	2.8099	3.0571	2.1741	1.7642	1.7632		1.0930	3.1454	3.8099	2.6324	2.8034
C13	4.1346	3.4783	2.8803	3.1330	3.4780	2.7806	2.5513	2.1392	1.5324	1.0900	1.0913	1.0930		2.7577	3.4786	2.7919	2.5196
H14	5.6142	4.9019	5.0556	4.7463	3.6782	3.7841	3.4817	2.4888	2.1804	3.7516	2.5220	3.1454	2.7577		1.7644	1.7630	1.0913
H15	4.7918	4.3524	4.8093	4.1664	2.4463	3.1288	2.7595	2.4881	2.1813	4.3353	3.7415	3.8099	3.4786	1.7644		1.7638	1.0914
H16	4.9183	4.7847	4.5743	4.2637	3.0218	2.6079	2.7974	3.0575	2.1753	3.8117	3.0983	2.6324	2.7919	1.7630	1.7638		1.0928
C17	4.6875	4.2036	4.3316	3.9164	2.6666	2.7795	2.5230	2.1386	1.5324	3.4821	2.7359	2.8034	2.5196	1.0913	1.0914	1.0928

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	107.598	H1	C4	H3	107.394
H1	C4	C7	110.847	H2	C4	H3	107.722
H2	C4	C7	111.051	H3	C4	C7	112.029
C4	C7	H5	108.788	C4	C7	H6	109.462
C4	C7	C9	114.999	H5	C7	H6	106.111
H5	C7	C9	108.395	H6	C7	C9	108.714
C7	C9	H8	107.410	C7	C9	C13	112.465
C7	C9	C17	110.590	H8	C9	C13	107.811
H8	C9	C17	107.769	C9	C13	H10	112.109
C9	C13	H11	110.858	C9	C13	H12	110.692
C9	C17	H14	111.294	C9	C17	H15	111.359
C9	C17	H16	110.800	H10	C13	H11	107.523
H10	C13	H12	107.829	H11	C13	H12	107.646
C13	C9	C17	110.591	H14	C17	H15	107.868
H14	C17	H16	107.644	H15	C17	H16	107.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.147
2	H	0.161
3	H	0.230
4	C	-0.806
5	H	0.193
6	H	0.152
7	C	-0.293
8	H	0.258
9	C	0.877
10	H	0.190
11	H	0.157
12	H	0.180
13	C	-0.909
14	H	0.147
15	H	0.151
16	H	0.169
17	C	-1.002

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

	x	y	z	Total
	-0.037	-0.044	-0.083	0.100
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.250	0.292	-0.249
y	0.292	-35.932	0.091
z	-0.249	0.091	-35.266

Traceless
	x	y	z
x	-0.651	0.292	-0.249
y	0.292	-0.174	0.091
z	-0.249	0.091	0.825

Polar
3z²-r²	1.651
x²-y²	-0.318
xy	0.292
xz	-0.249
yz	0.091

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

	x	y	z
x	10.743	-0.077	0.046
y	-0.077	9.727	-0.045
z	0.046	-0.045	8.751

<r²> (average value of r²) Å²

<r²>	158.448
(<r²>)^1/2	12.588

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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