CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-196.565916
Energy at 298.15K	-196.578894
Nuclear repulsion energy	192.471591

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3011	28.77
2	A	3136	3000	65.22
3	A	3134	2999	78.33
4	A	3133	2998	3.10
5	A	3131	2995	17.19
6	A	3125	2990	3.72
7	A	3089	2955	12.51
8	A	3063	2930	13.96
9	A	3058	2926	31.58
10	A	3054	2922	25.07
11	A	3053	2921	9.51
12	A	3046	2914	10.16
13	A	1578	1510	4.87
14	A	1566	1498	18.14
15	A	1561	1494	6.45
16	A	1559	1491	14.66
17	A	1551	1484	4.47
18	A	1546	1479	0.14
19	A	1533	1467	0.28
20	A	1461	1397	5.30
21	A	1450	1388	18.56
22	A	1439	1377	8.81
23	A	1396	1336	2.13
24	A	1390	1329	1.09
25	A	1351	1293	0.93
26	A	1328	1270	0.70
27	A	1230	1177	0.39
28	A	1218	1166	2.40
29	A	1187	1136	3.48
30	A	1056	1011	3.87
31	A	1047	1002	1.60
32	A	1018	974	10.88
33	A	990	947	0.08
34	A	960	918	2.84
35	A	927	887	0.66
36	A	817	781	1.65
37	A	779	745	3.54
38	A	457	438	0.39
39	A	414	396	0.37
40	A	375	359	0.03
41	A	294	281	0.03
42	A	267	255	0.01
43	A	231	221	0.05
44	A	214	204	0.03
45	A	92	88	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35724.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34177.3 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 B1B95/3-21G

A	B	C
0.24447	0.11241	0.08618

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.927	-0.582	0.321
H2	-2.192	-0.055	-1.204
H3	-2.142	1.000	0.221
C4	-2.083	-0.039	-0.114
H5	-0.754	-1.739	0.015
H6	-0.631	-0.633	1.387
C7	-0.748	-0.679	0.296
H8	0.335	-0.010	-1.440
C9	0.475	-0.005	-0.351
H10	-0.241	2.054	-0.146
H11	1.516	1.907	-0.316
H12	0.736	1.466	1.217
C13	0.626	1.447	0.126
H14	2.628	-0.342	-0.473
H15	1.668	-1.833	-0.353
H16	1.897	-0.804	1.077
C17	1.747	-0.796	-0.009

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7731	1.7693	1.0942	2.4802	2.5316	2.1805	3.7506	3.5155	3.7919	5.1323	4.2910	4.0963	5.6163	4.8094	4.8874	4.6901
H2	1.7731		1.7735	1.0952	2.5279	3.0799	2.1736	2.5383	2.8011	3.0613	4.2882	4.0923	3.4595	4.8837	4.3346	4.7418	4.1828
H3	1.7693	1.7735		1.0936	3.0775	2.5121	2.1829	3.1481	2.8610	2.2036	3.8065	3.0804	2.8054	5.0031	4.7821	4.5051	4.2895
C4	1.0942	1.0952	1.0936		2.1613	2.1713	1.5354	2.7571	2.5691	2.7879	4.0962	3.4614	3.0991	4.7338	4.1644	4.2237	3.9051
H5	2.4802	2.5279	3.0775	2.1613		1.7668	1.0973	2.5088	2.1573	3.8311	4.3081	3.7337	3.4741	3.6920	2.4520	3.0054	2.6733
H6	2.5316	3.0799	2.5121	2.1713	1.7668		1.0980	3.0520	2.1539	3.1183	3.7368	2.5111	2.7382	3.7637	3.1226	2.5524	2.7620
C7	2.1805	2.1736	2.1829	1.5354	1.0973	1.0980		2.1531	1.5396	2.8143	3.4912	2.7660	2.5370	3.4793	2.7555	2.7609	2.5167
H8	3.7506	2.5383	3.1481	2.7571	2.5088	3.0520	2.1531		1.0984	2.5031	2.5168	3.0657	2.1586	2.5108	2.5069	3.0672	2.1592
C9	3.5155	2.8011	2.8610	2.5691	2.1573	2.1539	1.5396	1.0984		2.1897	2.1771	2.1654	1.5354	2.1822	2.1826	2.1674	1.5363
H10	3.7919	3.0613	2.2036	2.7879	3.8311	3.1183	2.8143	2.5031	2.1897		1.7718	1.7770	1.0936	3.7523	4.3354	3.7729	3.4779
H11	5.1323	4.2882	3.8065	4.0962	4.3081	3.7368	3.4912	2.5168	2.1771	1.7718		1.7753	1.0949	2.5136	3.7430	3.0714	2.7304
H12	4.2910	4.0923	3.0804	3.4614	3.7337	2.5111	2.7660	3.0657	2.1654	1.7770	1.7753		1.0963	3.1153	3.7702	2.5534	2.7644
C13	4.0963	3.4595	2.8054	3.0991	3.4741	2.7382	2.5370	2.1586	1.5354	1.0936	1.0949	1.0963		2.7503	3.4740	2.7537	2.5108
H14	5.6163	4.8837	5.0031	4.7338	3.6920	3.7637	3.4793	2.5108	2.1822	3.7523	2.5136	3.1153	2.7503		1.7771	1.7753	1.0947
H15	4.8094	4.3346	4.7821	4.1644	2.4520	3.1226	2.7555	2.5069	2.1826	4.3354	3.7430	3.7702	3.4740	1.7771		1.7762	1.0949
H16	4.8874	4.7418	4.5051	4.2237	3.0054	2.5524	2.7609	3.0672	2.1674	3.7729	3.0714	2.5534	2.7537	1.7753	1.7762		1.0961
C17	4.6901	4.1828	4.2895	3.9051	2.6733	2.7620	2.5167	2.1592	1.5363	3.4779	2.7304	2.7644	2.5108	1.0947	1.0949	1.0961

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	108.167	H1	C4	H3	107.942
H1	C4	C7	110.925	H2	C4	H3	108.240
H2	C4	C7	110.312	H3	C4	C7	111.146
C4	C7	H5	109.223	C4	C7	H6	109.965
C4	C7	C9	113.330	H5	C7	H6	107.176
H5	C7	C9	108.629	H6	C7	C9	108.325
C7	C9	H8	108.242	C7	C9	C13	111.186
C7	C9	C17	109.811	H8	C9	C13	108.954
H8	C9	C17	108.946	C9	C13	H10	111.695
C9	C13	H11	110.614	C9	C13	H12	109.611
C9	C17	H14	110.966	C9	C17	H15	110.984
C9	C17	H16	109.717	H10	C13	H11	108.117
H10	C13	H12	108.476	H11	C13	H12	108.233
C13	C9	C17	109.655	H14	C17	H15	108.507
H14	C17	H16	108.257	H15	C17	H16	108.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	H	0.205
2	H	0.202
3	H	0.205
4	C	-0.605
5	H	0.204
6	H	0.200
7	C	-0.388
8	H	0.207
9	C	-0.290
10	H	0.204
11	H	0.202
12	H	0.197
13	C	-0.573
14	H	0.200
15	H	0.200
16	H	0.198
17	C	-0.568

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

	x	y	z	Total
	-0.017	-0.013	-0.032	0.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.900	0.176	-0.123
y	0.176	-34.796	0.047
z	-0.123	0.047	-34.496

Traceless
	x	y	z
x	-0.254	0.176	-0.123
y	0.176	-0.099	0.047
z	-0.123	0.047	0.352

Polar
3z²-r²	0.705
x²-y²	-0.103
xy	0.176
xz	-0.123
yz	0.047

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

	x	y	z
x	8.331	0.050	-0.026
y	0.050	7.527	-0.002
z	-0.026	-0.002	6.942

<r²> (average value of r²) Å²

<r²>	156.497
(<r²>)^1/2	12.510

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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