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	-237.085556
Energy at 298.15K	-237.100689
Nuclear repulsion energy	264.565473

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'	3104	3011	56.41
2	A'	3097	3004	71.22
3	A'	3093	3000	51.96
4	A'	3086	2994	0.23
5	A'	3034	2943	16.70
6	A'	3026	2936	15.53
7	A'	3016	2925	36.92
8	A'	3006	2916	29.08
9	A'	1492	1447	9.63
10	A'	1482	1438	5.56
11	A'	1482	1438	4.38
12	A'	1460	1416	0.01
13	A'	1452	1408	0.12
14	A'	1412	1370	3.59
15	A'	1399	1357	3.34
16	A'	1383	1342	4.22
17	A'	1360	1320	0.13
18	A'	1266	1228	3.84
19	A'	1231	1194	8.74
20	A'	1089	1056	1.47
21	A'	1032	1001	2.95
22	A'	1003	973	2.09
23	A'	931	903	0.76
24	A'	875	849	0.18
25	A'	712	691	0.27
26	A'	483	468	0.27
27	A'	407	395	0.05
28	A'	353	342	0.01
29	A'	275	267	0.08
30	A'	256	249	0.03
31	A"	3109	3016	31.46
32	A"	3097	3004	32.96
33	A"	3090	2997	31.66
34	A"	3086	2994	0.09
35	A"	3039	2948	20.57
36	A"	3019	2929	36.41
37	A"	1484	1439	0.08
38	A"	1473	1429	8.66
39	A"	1457	1413	0.09
40	A"	1450	1406	0.16
41	A"	1381	1340	5.54
42	A"	1324	1285	0.91
43	A"	1238	1201	1.92
44	A"	1093	1060	0.39
45	A"	991	961	0.64
46	A"	948	919	0.02
47	A"	935	907	0.16
48	A"	785	762	2.19
49	A"	420	408	0.05
50	A"	334	324	0.01
51	A"	287	278	0.00
52	A"	251	243	0.00
53	A"	212	205	0.01
54	A"	91	88	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40944.6 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 39716.3 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 B3LYP/cc-pVDZ

A	B	C
0.14196	0.08232	0.08202

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.029	-2.194	0.000
C2	0.820	-0.881	0.000
C3	0.000	0.436	0.000
C4	0.995	1.613	0.000
C5	-0.884	0.533	1.258
C6	-0.884	0.533	-1.258
H7	0.467	2.581	0.000
H8	0.716	-3.056	0.000
H9	-0.279	0.449	2.177
H10	-0.279	0.449	-2.177
H11	-1.649	-0.259	1.285
H12	-1.649	-0.259	-1.285
H13	-1.411	1.501	1.292
H14	-1.411	1.501	-1.292
H15	-0.614	-2.291	0.889
H16	-0.614	-2.291	-0.889
H17	1.487	-0.867	0.881
H18	1.487	-0.867	-0.881
H19	1.646	1.586	0.890
H20	1.646	1.586	-0.890

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		1.5322	2.6305	3.9275	3.1386	3.1386	4.7951	1.1022	3.4382	3.4382	2.8655	2.8655	4.1706	4.1706	1.1020	1.1020	2.1591	2.1591	4.2060	4.2060
C2	1.5322		1.5519	2.5005	2.5464	2.5464	3.4805	2.1767	2.7782	2.7782	2.8518	2.8518	3.5099	3.5099	2.1989	2.1989	1.1056	1.1056	2.7497	2.7497
C3	2.6305	1.5519		1.5408	1.5405	1.5405	2.1950	3.5648	2.1952	2.1952	2.2032	2.2032	2.1893	2.1893	2.9342	2.9342	2.1652	2.1652	2.1957	2.1957
C4	3.9275	2.5005	1.5408		2.5058	2.5058	1.1029	4.6769	2.7784	2.7784	3.4852	3.4852	2.7332	2.7332	4.3156	4.3156	2.6779	2.6779	1.1031	1.1031
C5	3.1386	2.5464	1.5405	2.5058		2.5162	2.7574	4.1255	1.1033	3.4892	1.1016	2.7712	1.1028	2.7782	2.8608	3.5581	2.7789	3.4868	2.7642	3.4816
C6	3.1386	2.5464	1.5405	2.5058	2.5162		2.7574	4.1255	3.4892	1.1033	2.7712	1.1016	2.7782	1.1028	3.5581	2.8608	3.4868	2.7789	3.4816	2.7642
H7	4.7951	3.4805	2.1950	1.1029	2.7574	2.7574		5.6423	3.1375	3.1375	3.7677	3.7677	2.5225	2.5225	5.0697	5.0697	3.7027	3.7027	1.7814	1.7814
H8	1.1022	2.1767	3.5648	4.6769	4.1255	4.1255	5.6423		4.2444	4.2444	3.8816	3.8816	5.1919	5.1919	1.7735	1.7735	2.4817	2.4817	4.8163	4.8163
H9	3.4382	2.7782	2.1952	2.7784	1.1033	3.4892	3.1375	4.2444		4.3547	1.7815	3.7901	1.7805	3.7978	3.0464	4.1264	2.5558	3.7695	2.5795	3.7958
H10	3.4382	2.7782	2.1952	2.7784	3.4892	1.1033	3.1375	4.2444	4.3547		3.7901	1.7815	3.7978	1.7805	4.1264	3.0464	3.7695	2.5558	3.7958	2.5795
H11	2.8655	2.8518	2.2032	3.4852	1.1016	2.7712	3.7677	3.8816	1.7815	3.7901		2.5699	1.7760	3.1297	2.3147	3.1511	3.2198	3.8597	3.7965	4.3577
H12	2.8655	2.8518	2.2032	3.4852	2.7712	1.1016	3.7677	3.8816	3.7901	1.7815	2.5699		3.1297	1.7760	3.1511	2.3147	3.8597	3.2198	4.3577	3.7965
H13	4.1706	3.5099	2.1893	2.7332	1.1028	2.7782	2.5225	5.1919	1.7805	3.7978	1.7760	3.1297		2.5841	3.8959	4.4469	3.7649	4.3278	3.0839	3.7566
H14	4.1706	3.5099	2.1893	2.7332	2.7782	1.1028	2.5225	5.1919	3.7978	1.7805	3.1297	1.7760	2.5841		4.4469	3.8959	4.3278	3.7649	3.7566	3.0839
H15	1.1020	2.1989	2.9342	4.3156	2.8608	3.5581	5.0697	1.7735	3.0464	4.1264	2.3147	3.1511	3.8959	4.4469		1.7789	2.5382	3.0949	4.4875	4.8275
H16	1.1020	2.1989	2.9342	4.3156	3.5581	2.8608	5.0697	1.7735	4.1264	3.0464	3.1511	2.3147	4.4469	3.8959	1.7789		3.0949	2.5382	4.8275	4.4875
H17	2.1591	1.1056	2.1652	2.6779	2.7789	3.4868	3.7027	2.4817	2.5558	3.7695	3.2198	3.8597	3.7649	4.3278	2.5382	3.0949		1.7629	2.4581	3.0301
H18	2.1591	1.1056	2.1652	2.6779	3.4868	2.7789	3.7027	2.4817	3.7695	2.5558	3.8597	3.2198	4.3278	3.7649	3.0949	2.5382	1.7629		3.0301	2.4581
H19	4.2060	2.7497	2.1957	1.1031	2.7642	3.4816	1.7814	4.8163	2.5795	3.7958	3.7965	4.3577	3.0839	3.7566	4.4875	4.8275	2.4581	3.0301		1.7807
H20	4.2060	2.7497	2.1957	1.1031	3.4816	2.7642	1.7814	4.8163	3.7958	2.5795	4.3577	3.7965	3.7566	3.0839	4.8275	4.4875	3.0301	2.4581	1.7807

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	117.058	C1	C2	H17	108.796
C1	C2	H18	108.796	C2	C1	H8	110.365
C2	C1	H15	112.145	C2	C1	H16	112.145
C2	C3	C4	107.897	C2	C3	C5	110.858
C2	C3	C6	110.858	C3	C2	H17	107.940
C3	C2	H18	107.940	C3	C4	H7	111.172
C3	C4	H19	111.219	C3	C4	H20	111.219
C3	C5	H9	111.192	C3	C5	H11	111.934
C3	C5	H13	110.747	C3	C6	H10	111.192
C3	C6	H12	111.934	C3	C6	H14	110.747
C4	C3	C5	108.827	C4	C3	C6	108.827
C5	C3	C6	109.512	H7	C4	H19	107.709
H7	C4	H20	107.709	H8	C1	H15	107.145
H8	C1	H16	107.145	H9	C5	H11	107.801
H9	C5	H13	107.626	H10	C6	H12	107.801
H10	C6	H14	107.626	H11	C5	H13	107.344
H12	C6	H14	107.344	H15	C1	H16	107.631
H17	C2	H18	105.738	H19	C4	H20	107.637

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.007
2	C	0.029
3	C	-0.301
4	C	0.065
5	C	0.062
6	C	0.062
7	H	0.004
8	H	0.014
9	H	0.005
10	H	0.005
11	H	0.010
12	H	0.010
13	H	0.006
14	H	0.006
15	H	0.018
16	H	0.018
17	H	-0.007
18	H	-0.007
19	H	0.005
20	H	0.005

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

	x	y	z	Total
	0.011	-0.049	0.000	0.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.190	-0.293	0.000
y	-0.293	-42.286	0.000
z	0.000	0.000	-42.092

Traceless
	x	y	z
x	-0.001	-0.293	0.000
y	-0.293	-0.145	0.000
z	0.000	0.000	0.146

Polar
3z²-r²	0.292
x²-y²	0.096
xy	-0.293
xz	0.000
yz	0.000

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

	x	y	z
x	10.999	-0.003	0.001
y	-0.003	9.975	-0.001
z	0.001	-0.001	9.951

<r²> (average value of r²) Å²

<r²>	198.210
(<r²>)^1/2	14.079

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

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 C6H14 (Butane, 2,2-dimethyl-)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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