CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-236.752450
Energy at 298.15K	-236.767663
HF Energy	-236.489752
Nuclear repulsion energy	265.711347

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2995	53.29
2	A'	3148	2988	64.45
3	A'	3142	2983	66.26
4	A'	3135	2976	1.21
5	A'	3085	2928	17.81
6	A'	3073	2917	12.04
7	A'	3063	2908	31.05
8	A'	3051	2896	29.52
9	A'	1568	1488	10.74
10	A'	1560	1481	5.69
11	A'	1557	1478	4.19
12	A'	1539	1461	0.09
13	A'	1529	1452	0.11
14	A'	1475	1400	3.17
15	A'	1462	1387	5.03
16	A'	1443	1370	4.70
17	A'	1408	1337	0.17
18	A'	1312	1245	3.51
19	A'	1272	1207	7.11
20	A'	1121	1064	2.01
21	A'	1052	999	1.49
22	A'	1035	982	2.86
23	A'	957	908	0.84
24	A'	895	850	0.17
25	A'	722	685	0.31
26	A'	490	465	0.36
27	A'	411	391	0.04
28	A'	360	342	0.01
29	A'	275	262	0.05
30	A'	258	245	0.04
31	A"	3162	3002	32.73
32	A"	3146	2986	32.81
33	A"	3139	2979	31.80
34	A"	3135	2976	0.40
35	A"	3088	2931	21.11
36	A"	3067	2911	33.10
37	A"	1564	1485	0.09
38	A"	1553	1474	9.48
39	A"	1536	1458	0.12
40	A"	1531	1454	0.07
41	A"	1445	1372	6.80
42	A"	1369	1300	0.60
43	A"	1281	1216	1.57
44	A"	1131	1074	0.26
45	A"	1024	972	0.51
46	A"	981	931	0.01
47	A"	959	910	0.17
48	A"	804	763	2.30
49	A"	425	403	0.03
50	A"	340	323	0.01
51	A"	294	279	0.00
52	A"	260	247	0.00
53	A"	213	202	0.01
54	A"	88	84	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42045.6 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 39909.6 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 B2PLYP/6-31G*

A	B	C
0.14307	0.08299	0.08272

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.893	-1.081	0.000
C2	1.170	0.269	0.000
C3	-0.374	0.222	0.000
C4	-0.895	1.669	0.000
C5	-0.895	-0.495	1.255
C6	-0.895	-0.495	-1.255
H7	-1.990	1.690	0.000
H8	2.976	-0.928	0.000
H9	-0.519	-0.015	2.165
H10	-0.519	-0.015	-2.165
H11	-0.591	-1.546	1.277
H12	-0.591	-1.546	-1.277
H13	-1.989	-0.467	1.287
H14	-1.989	-0.467	-1.287
H15	1.646	-1.676	0.884
H16	1.646	-1.676	-0.884
H17	1.494	0.844	0.878
H18	1.494	0.844	-0.878
H19	-0.547	2.212	0.885
H20	-0.547	2.212	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5314	2.6145	3.9153	3.1125	3.1125	4.7701	1.0942	3.4116	3.4116	2.8318	2.8318	4.1356	4.1356	1.0938	1.0938	2.1525	2.1525	4.1929	4.1929
C2	1.5314		1.5443	2.4941	2.5338	2.5338	3.4644	2.1670	2.7601	2.7601	2.8334	2.8334	3.4896	3.4896	2.1887	2.1887	1.0979	1.0979	2.7398	2.7398
C3	2.6145	1.5443		1.5374	1.5362	1.5362	2.1833	3.5419	2.1824	2.1824	2.1921	2.1921	2.1773	2.1773	2.9089	2.9089	2.1551	2.1551	2.1850	2.1850
C4	3.9153	2.4941	1.5374		2.5012	2.5012	1.0952	4.6610	2.7679	2.7679	3.4725	3.4725	2.7230	2.7230	4.2918	4.2918	2.6750	2.6750	1.0956	1.0956
C5	3.1125	2.5338	1.5362	2.5012		2.5092	2.7476	4.0922	1.0953	3.4731	1.0943	2.7577	1.0953	2.7674	2.8258	3.5244	2.7640	3.4705	2.7544	3.4684
C6	3.1125	2.5338	1.5362	2.5012	2.5092		2.7476	4.0922	3.4731	1.0953	2.7577	1.0943	2.7674	1.0953	3.5244	2.8258	3.4705	2.7640	3.4684	2.7544
H7	4.7701	3.4644	2.1833	1.0952	2.7476	2.7476		5.6138	3.1235	3.1235	3.7499	3.7499	2.5121	2.5121	5.0327	5.0327	3.6907	3.6907	1.7713	1.7713
H8	1.0942	2.1670	3.5419	4.6610	4.0922	4.0922	5.6138		4.2114	4.2114	3.8395	3.8395	5.1502	5.1502	1.7639	1.7639	2.4710	2.4710	4.8017	4.8017
H9	3.4116	2.7601	2.1824	2.7679	1.0953	3.4731	3.1235	4.2114		4.3292	1.7716	3.7674	1.7708	3.7787	3.0140	4.0912	2.5387	3.7476	2.5685	3.7767
H10	3.4116	2.7601	2.1824	2.7679	3.4731	1.0953	3.1235	4.2114	4.3292		3.7674	1.7716	3.7787	1.7708	4.0912	3.0140	3.7476	2.5387	3.7767	2.5685
H11	2.8318	2.8334	2.1921	3.4725	1.0943	2.7577	3.7499	3.8395	1.7716	3.7674		2.5536	1.7660	3.1131	2.2752	3.1130	3.1969	3.8344	3.7791	4.3363
H12	2.8318	2.8334	2.1921	3.4725	2.7577	1.0943	3.7499	3.8395	3.7674	1.7716	2.5536		3.1131	1.7660	3.1130	2.2752	3.8344	3.1969	4.3363	3.7791
H13	4.1356	3.4896	2.1773	2.7230	1.0953	2.7674	2.5121	5.1502	1.7708	3.7787	1.7660	3.1131		2.5740	3.8518	4.4031	3.7438	4.3052	3.0690	3.7386
H14	4.1356	3.4896	2.1773	2.7230	2.7674	1.0953	2.5121	5.1502	3.7787	1.7708	3.1131	1.7660	2.5740		4.4031	3.8518	4.3052	3.7438	3.7386	3.0690
H15	1.0938	2.1887	2.9089	4.2918	2.8258	3.5244	5.0327	1.7639	3.0140	4.0912	2.2752	3.1130	3.8518	4.4031		1.7679	2.5240	3.0779	4.4636	4.8015
H16	1.0938	2.1887	2.9089	4.2918	3.5244	2.8258	5.0327	1.7639	4.0912	3.0140	3.1130	2.2752	4.4031	3.8518	1.7679		3.0779	2.5240	4.8015	4.4636
H17	2.1525	1.0979	2.1551	2.6750	2.7640	3.4705	3.6907	2.4710	2.5387	3.7476	3.1969	3.8344	3.7438	4.3052	2.5240	3.0779		1.7554	2.4572	3.0243
H18	2.1525	1.0979	2.1551	2.6750	3.4705	2.7640	3.6907	2.4710	3.7476	2.5387	3.8344	3.1969	4.3052	3.7438	3.0779	2.5240	1.7554		3.0243	2.4572
H19	4.1929	2.7398	2.1850	1.0956	2.7544	3.4684	1.7713	4.8017	2.5685	3.7767	3.7791	4.3363	3.0690	3.7386	4.4636	4.8015	2.4572	3.0243		1.7709
H20	4.1929	2.7398	2.1850	1.0956	3.4684	2.7544	1.7713	4.8017	3.7767	2.5685	4.3363	3.7791	3.7386	3.0690	4.8015	4.4636	3.0243	2.4572	1.7709

picture of Butane, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.431	C1	C2	H17	108.781
C1	C2	H18	108.781	C2	C1	H8	110.128
C2	C1	H15	111.888	C2	C1	H16	111.888
C2	C3	C4	108.059	C2	C3	C5	110.681
C2	C3	C6	110.681	C3	C2	H17	108.114
C3	C2	H18	108.114	C3	C4	H7	110.944
C3	C4	H19	111.056	C3	C4	H20	111.056
C3	C5	H9	110.950	C3	C5	H11	111.785
C3	C5	H13	110.547	C3	C6	H10	110.950
C3	C6	H12	111.785	C3	C6	H14	110.547
C4	C3	C5	108.930	C4	C3	C6	108.930
C5	C3	C6	109.512	H7	C4	H19	107.902
H7	C4	H20	107.902	H8	C1	H15	107.446
H8	C1	H16	107.446	H9	C5	H11	108.010
H9	C5	H13	107.871	H10	C6	H12	108.010
H10	C6	H14	107.871	H11	C5	H13	107.518
H12	C6	H14	107.518	H15	C1	H16	107.837
H17	C2	H18	106.148	H19	C4	H20	107.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.471
2	C	-0.262
3	C	0.049
4	C	-0.453
5	C	-0.457
6	C	-0.457
7	H	0.146
8	H	0.151
9	H	0.145
10	H	0.145
11	H	0.150
12	H	0.150
13	H	0.146
14	H	0.146
15	H	0.152
16	H	0.152
17	H	0.137
18	H	0.137
19	H	0.146
20	H	0.146

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.798	-0.373	0.000
y	-0.373	9.258	0.000
z	0.000	0.000	9.091

<r²> (average value of r²) Å²

<r²>	196.554
(<r²>)^1/2	14.020

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)

using model chemistry: B2PLYP/6-31G*

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 C6H14 (Butane, 2,2-dimethyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)