CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-197.772600
Energy at 298.15K	-197.785460
Nuclear repulsion energy	191.385506

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3013	32.89
2	A	3099	3006	66.10
3	A	3095	3002	20.33
4	A	3092	2999	66.87
5	A	3088	2996	39.12
6	A	3083	2990	5.48
7	A	3039	2947	24.58
8	A	3025	2934	17.29
9	A	3021	2930	39.17
10	A	3016	2925	32.70
11	A	3003	2913	33.52
12	A	2986	2896	12.34
13	A	1484	1439	3.50
14	A	1480	1435	7.39
15	A	1476	1432	2.53
16	A	1470	1426	9.48
17	A	1467	1423	1.54
18	A	1458	1414	0.18
19	A	1453	1409	0.25
20	A	1404	1362	3.75
21	A	1397	1355	1.20
22	A	1388	1347	4.70
23	A	1375	1333	0.64
24	A	1357	1316	2.24
25	A	1315	1276	4.57
26	A	1285	1247	1.88
27	A	1195	1159	0.71
28	A	1189	1153	0.92
29	A	1165	1130	2.70
30	A	1053	1022	0.37
31	A	1024	993	2.52
32	A	980	950	3.16
33	A	961	932	0.19
34	A	924	896	0.56
35	A	918	891	0.72
36	A	800	776	0.42
37	A	767	744	1.94
38	A	456	443	0.20
39	A	414	402	0.18
40	A	366	355	0.00
41	A	266	258	0.01
42	A	257	249	0.00
43	A	227	220	0.01
44	A	217	211	0.06
45	A	94	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34865.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 33819.9 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 B3LYP/cc-pVDZ

A	B	C
0.24164	0.11076	0.08470

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.949	-0.593	0.313
H2	-2.226	-0.029	-1.211
H3	-2.193	1.010	0.232
C4	-2.102	-0.032	-0.114
H5	-0.773	-1.728	0.005
H6	-0.666	-0.644	1.393
C7	-0.765	-0.661	0.291
H8	0.346	-0.003	-1.429
C9	0.482	-0.003	-0.329
H10	-0.192	2.087	-0.158
H11	1.565	1.899	-0.334
H12	0.783	1.513	1.218
C13	0.664	1.454	0.121
H14	2.635	-0.388	-0.482
H15	1.643	-1.863	-0.369
H16	1.920	-0.862	1.077
C17	1.739	-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		1.7786	1.7743	1.1021	2.4730	2.5254	2.1843	3.7734	3.5401	3.8732	5.1960	4.3793	4.1570	5.6438	4.8125	4.9357	4.7041
H2	1.7786		1.7786	1.1039	2.5448	3.0969	2.1877	2.5814	2.8481	3.1177	4.3420	4.1627	3.5107	4.9282	4.3636	4.8080	4.2174
H3	1.7743	1.7786		1.1020	3.0931	2.5328	2.1986	3.1992	2.9153	2.3054	3.9028	3.1748	2.8939	5.0772	4.8306	4.5977	4.3456
C4	1.1021	1.1039	1.1020		2.1579	2.1694	1.5312	2.7789	2.5931	2.8526	4.1496	3.5329	3.1486	4.7644	4.1763	4.2759	3.9226
H5	2.4730	2.5448	3.0931	2.1579		1.7646	1.1051	2.5069	2.1601	3.8626	4.3285	3.7948	3.4935	3.6946	2.4486	3.0255	2.6695
H6	2.5254	3.0969	2.5328	2.1694	1.7646		1.1070	3.0657	2.1672	3.1762	3.7982	2.6048	2.7909	3.8056	3.1502	2.6148	2.7911
C7	2.1843	2.1877	2.1986	1.5312	1.1051	1.1070		2.1505	1.5408	2.8424	3.5172	2.8255	2.5581	3.4979	2.7716	2.8056	2.5276
H8	3.7734	2.5814	3.1992	2.7789	2.5069	3.0657	2.1505		1.1080	2.5049	2.5102	3.0815	2.1508	2.5064	2.5029	3.0811	2.1495
C9	3.5401	2.8481	2.9153	2.5931	2.1601	2.1672	1.5408	1.1080		2.2024	2.1878	2.1867	1.5350	2.1924	2.1935	2.1871	1.5345
H10	3.8732	3.1177	2.3054	2.8526	3.8626	3.1762	2.8424	2.5049	2.2024		1.7759	1.7810	1.1013	3.7717	4.3609	3.8320	3.4966
H11	5.1960	4.3420	3.9028	4.1496	4.3285	3.7982	3.5172	2.5102	2.1878	1.7759		1.7800	1.1026	2.5293	3.7631	3.1208	2.7477
H12	4.3793	4.1627	3.1748	3.5329	3.7948	2.6048	2.8255	3.0815	2.1867	1.7810	1.7800		1.1048	3.1527	3.8290	2.6377	2.8094
C13	4.1570	3.5107	2.8939	3.1486	3.4935	2.7909	2.5581	2.1508	1.5350	1.1013	1.1026	1.1048		2.7640	3.4928	2.8024	2.5222
H14	5.6438	4.9282	5.0772	4.7644	3.6946	3.8056	3.4979	2.5064	2.1924	3.7717	2.5293	3.1527	2.7640		1.7814	1.7798	1.1025
H15	4.8125	4.3636	4.8306	4.1763	2.4486	3.1502	2.7716	2.5029	2.1935	4.3609	3.7631	3.8290	3.4928	1.7814		1.7804	1.1026
H16	4.9357	4.8080	4.5977	4.2759	3.0255	2.6148	2.8056	3.0811	2.1871	3.8320	3.1208	2.6377	2.8024	1.7798	1.7804		1.1045
C17	4.7041	4.2174	4.3456	3.9226	2.6695	2.7911	2.5276	2.1495	1.5345	3.4966	2.7477	2.8094	2.5222	1.1025	1.1026	1.1045

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	107.468	H1	C4	H3	107.220
H1	C4	C7	111.043	H2	C4	H3	107.475
H2	C4	C7	111.211	H3	C4	C7	112.189
C4	C7	H5	108.795	C4	C7	H6	109.582
C4	C7	C9	115.151	H5	C7	H6	105.817
H5	C7	C9	108.322	H6	C7	C9	108.761
C7	C9	H8	107.428	C7	C9	C13	112.542
C7	C9	C17	110.551	H8	C9	C13	107.833
H8	C9	C17	107.775	C9	C13	H10	112.268
C9	C13	H11	111.030	C9	C13	H12	110.808
C9	C17	H14	111.437	C9	C17	H15	111.514
C9	C17	H16	110.892	H10	C13	H11	107.376
H10	C13	H12	107.661	H11	C13	H12	107.485
C13	C9	C17	110.511	H14	C17	H15	107.772
H14	C17	H16	107.492	H15	C17	H16	107.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.013
2	H	0.015
3	H	0.020
4	C	-0.008
5	H	-0.003
6	H	-0.002
7	C	-0.004
8	H	-0.015
9	C	-0.130
10	H	0.012
11	H	0.010
12	H	0.011
13	C	0.024
14	H	0.008
15	H	0.009
16	H	0.011
17	C	0.028

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

	x	y	z	Total
	-0.035	-0.023	-0.063	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.687	0.230	-0.194
y	0.230	-35.451	0.061
z	-0.194	0.061	-34.995

Traceless
	x	y	z
x	-0.464	0.230	-0.194
y	0.230	-0.110	0.061
z	-0.194	0.061	0.574

Polar
3z²-r²	1.148
x²-y²	-0.236
xy	0.230
xz	-0.194
yz	0.061

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

	x	y	z
x	9.563	-0.011	-0.011
y	-0.011	8.643	-0.024
z	-0.011	-0.024	7.863

<r²> (average value of r²) Å²

<r²>	159.190
(<r²>)^1/2	12.617

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

using model chemistry: B3LYP/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: B3LYP/cc-pVDZ

States and conformations

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