CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-197.671981
Energy at 298.15K	-197.684797
Nuclear repulsion energy	193.070881

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	2997	37.24
2	A	3118	2989	86.62
3	A	3115	2986	15.15
4	A	3113	2985	78.84
5	A	3109	2981	53.98
6	A	3104	2976	6.26
7	A	3063	2936	24.09
8	A	3045	2919	21.73
9	A	3041	2915	44.25
10	A	3036	2911	36.17
11	A	3026	2901	37.59
12	A	3013	2888	6.79
13	A	1528	1465	8.65
14	A	1518	1455	11.34
15	A	1516	1454	7.03
16	A	1510	1447	13.17
17	A	1506	1444	2.98
18	A	1500	1438	0.35
19	A	1489	1427	0.04
20	A	1426	1367	8.18
21	A	1413	1354	4.57
22	A	1409	1351	9.99
23	A	1388	1331	0.91
24	A	1372	1315	0.78
25	A	1325	1270	1.16
26	A	1300	1246	1.42
27	A	1206	1156	0.82
28	A	1200	1151	0.42
29	A	1176	1127	2.43
30	A	1067	1023	0.16
31	A	1031	988	2.86
32	A	984	943	4.32
33	A	970	930	0.37
34	A	930	891	0.61
35	A	927	888	1.28
36	A	802	769	0.14
37	A	767	735	2.72
38	A	449	431	0.17
39	A	406	389	0.14
40	A	364	349	0.02
41	A	266	255	0.01
42	A	255	245	0.00
43	A	222	212	0.00
44	A	203	195	0.05
45	A	92	88	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35213.9 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 33756.0 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 B1B95/6-311G*

A	B	C
0.24607	0.11307	0.08632

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.918	-0.618	0.284
H2	-2.195	0.026	-1.187
H3	-2.172	0.973	0.299
C4	-2.077	-0.038	-0.102
H5	-0.758	-1.729	-0.043
H6	-0.641	-0.695	1.362
C7	-0.749	-0.679	0.271
H8	0.357	-0.003	-1.426
C9	0.481	-0.002	-0.335
H10	-0.223	2.061	-0.182
H11	1.525	1.901	-0.297
H12	0.705	1.501	1.211
C13	0.625	1.444	0.121
H14	2.626	-0.352	-0.463
H15	1.666	-1.828	-0.348
H16	1.909	-0.819	1.078
C17	1.740	-0.794	-0.003

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7614	1.7567	1.0917	2.4511	2.5206	2.1695	3.7453	3.5092	3.8279	5.1405	4.2979	4.1029	5.5999	4.7832	4.8959	4.6696
H2	1.7614		1.7622	1.0934	2.5404	3.0715	2.1708	2.5631	2.8082	3.0060	4.2598	4.0414	3.4169	4.8889	4.3647	4.7630	4.1899
H3	1.7567	1.7622		1.0915	3.0686	2.5015	2.1807	3.2135	2.8970	2.2835	3.8587	3.0639	2.8427	5.0353	4.7957	4.5248	4.3030
C4	1.0917	1.0934	1.0915		2.1457	2.1540	1.5212	2.7714	2.5692	2.8015	4.0960	3.4398	3.0906	4.7272	4.1570	4.2301	3.8924
H5	2.4511	2.5404	3.0686	2.1457		1.7484	1.0953	2.4763	2.1447	3.8294	4.2957	3.7609	3.4655	3.6769	2.4451	3.0325	2.6667
H6	2.5206	3.0715	2.5015	2.1540	1.7484		1.0969	3.0410	2.1490	3.1863	3.7662	2.5800	2.7787	3.7575	3.0871	2.5684	2.7455
C7	2.1695	2.1708	2.1807	1.5212	1.0953	1.0969		2.1354	1.5293	2.8265	3.4865	2.7845	2.5344	3.4693	2.7455	2.7817	2.5065
H8	3.7453	2.5631	3.2135	2.7714	2.4763	3.0410	2.1354		1.0981	2.4786	2.5034	3.0561	2.1359	2.4887	2.4913	3.0568	2.1361
C9	3.5092	2.8082	2.8970	2.5692	2.1447	2.1490	1.5293	1.0981		2.1851	2.1715	2.1684	1.5240	2.1766	2.1769	2.1686	1.5237
H10	3.8279	3.0060	2.2835	2.8015	3.8294	3.1863	2.8265	2.4786	2.1851		1.7593	1.7647	1.0913	3.7432	4.3266	3.7979	3.4689
H11	5.1405	4.2598	3.8587	4.0960	4.2957	3.7662	3.4865	2.5034	2.1715	1.7593		1.7630	1.0923	2.5126	3.7323	3.0719	2.7199
H12	4.2979	4.0414	3.0639	3.4398	3.7609	2.5800	2.7845	3.0561	2.1684	1.7647	1.7630		1.0945	3.1509	3.8002	2.6176	2.7954
C13	4.1029	3.4169	2.8427	3.0906	3.4655	2.7787	2.5344	2.1359	1.5240	1.0913	1.0923	1.0945		2.7511	3.4662	2.7725	2.5038
H14	5.5999	4.8889	5.0353	4.7272	3.6769	3.7575	3.4693	2.4887	2.1766	3.7432	2.5126	3.1509	2.7511		1.7646	1.7630	1.0924
H15	4.7832	4.3647	4.7957	4.1570	2.4451	3.0871	2.7455	2.4913	2.1769	4.3266	3.7323	3.8002	3.4662	1.7646		1.7637	1.0925
H16	4.8959	4.7630	4.5248	4.2301	3.0325	2.5684	2.7817	3.0568	2.1686	3.7979	3.0719	2.6176	2.7725	1.7630	1.7637		1.0941
C17	4.6696	4.1899	4.3030	3.8924	2.6667	2.7455	2.5065	2.1361	1.5237	3.4689	2.7199	2.7954	2.5038	1.0924	1.0925	1.0941

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	107.434	H1	C4	H3	107.152
H1	C4	C7	111.191	H2	C4	H3	107.519
H2	C4	C7	111.200	H3	C4	C7	112.108
C4	C7	H5	109.092	C4	C7	H6	109.650
C4	C7	C9	114.745	H5	C7	H6	105.794
H5	C7	C9	108.469	H6	C7	C9	108.708
C7	C9	H8	107.600	C7	C9	C13	112.209
C7	C9	C17	110.367	H8	C9	C13	107.993
H8	C9	C17	108.028	C9	C13	H10	112.281
C9	C13	H11	111.123	C9	C13	H12	110.741
C9	C17	H14	111.550	C9	C17	H15	111.561
C9	C17	H16	110.799	H10	C13	H11	107.350
H10	C13	H12	107.679	H11	C13	H12	107.451
C13	C9	C17	110.482	H14	C17	H15	107.731
H14	C17	H16	107.472	H15	C17	H16	107.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	H	0.220
2	H	0.215
3	H	0.221
4	C	-0.653
5	H	0.215
6	H	0.209
7	C	-0.412
8	H	0.209
9	C	-0.254
10	H	0.225
11	H	0.219
12	H	0.211
13	C	-0.638
14	H	0.217
15	H	0.217
16	H	0.212
17	C	-0.631

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

	x	y	z	Total
	-0.032	-0.043	-0.077	0.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.757	0.300	-0.248
y	0.300	-35.498	0.077
z	-0.248	0.077	-34.949

Traceless
	x	y	z
x	-0.533	0.300	-0.248
y	0.300	-0.145	0.077
z	-0.248	0.077	0.679

Polar
3z²-r²	1.357
x²-y²	-0.258
xy	0.300
xz	-0.248
yz	0.077

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

	x	y	z
x	9.534	-0.019	-0.003
y	-0.019	8.658	-0.030
z	-0.003	-0.030	7.909

<r²> (average value of r²) Å²

<r²>	156.562
(<r²>)^1/2	12.512

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

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