CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-237.050202
Energy at 298.15K	-237.065375
Nuclear repulsion energy	266.161281

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3007	52.29
2	A'	3133	3002	55.65
3	A'	3128	2997	70.46
4	A'	3121	2991	0.99
5	A'	3061	2933	22.31
6	A'	3051	2924	13.88
7	A'	3041	2914	46.13
8	A'	3037	2910	24.77
9	A'	1503	1441	13.17
10	A'	1495	1433	7.71
11	A'	1486	1424	5.79
12	A'	1471	1410	0.06
13	A'	1462	1401	0.13
14	A'	1416	1357	6.32
15	A'	1402	1343	5.72
16	A'	1385	1327	10.36
17	A'	1361	1305	0.99
18	A'	1283	1229	2.14
19	A'	1244	1192	5.81
20	A'	1097	1051	0.99
21	A'	1046	1002	3.45
22	A'	1005	963	2.64
23	A'	942	903	1.01
24	A'	889	852	0.23
25	A'	727	697	0.30
26	A'	488	467	0.33
27	A'	409	392	0.05
28	A'	355	341	0.01
29	A'	269	258	0.05
30	A'	255	244	0.04
31	A"	3143	3011	30.79
32	A"	3131	3001	33.57
33	A"	3124	2994	30.43
34	A"	3121	2991	0.08
35	A"	3077	2949	19.37
36	A"	3044	2917	40.31
37	A"	1497	1434	0.17
38	A"	1485	1423	11.37
39	A"	1466	1405	0.11
40	A"	1463	1402	0.25
41	A"	1388	1330	12.19
42	A"	1332	1276	0.22
43	A"	1247	1195	1.10
44	A"	1097	1051	0.19
45	A"	995	953	0.33
46	A"	947	908	0.14
47	A"	945	906	0.25
48	A"	782	749	2.34
49	A"	423	406	0.04
50	A"	338	324	0.01
51	A"	286	274	0.00
52	A"	251	241	0.00
53	A"	204	196	0.01
54	A"	91	87	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41288.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 39566.3 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.14362	0.08349	0.08320

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.894	-1.071	0.000
C2	1.166	0.269	0.000
C3	-0.375	0.220	0.000
C4	-0.894	1.661	0.000
C5	-0.894	-0.496	1.251
C6	-0.894	-0.496	-1.251
H7	-1.992	1.686	0.000
H8	2.979	-0.913	0.000
H9	-0.514	-0.019	2.165
H10	-0.514	-0.019	-2.165
H11	-0.595	-1.551	1.270
H12	-0.595	-1.551	-1.270
H13	-1.991	-0.465	1.289
H14	-1.991	-0.465	-1.289
H15	1.653	-1.670	0.887
H16	1.653	-1.670	-0.887
H17	1.487	0.849	0.879
H18	1.487	0.849	-0.879
H19	-0.545	2.207	0.887
H20	-0.545	2.207	-0.887

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		1.5246	2.6100	3.9029	3.1087	3.1087	4.7640	1.0973	3.4040	3.4040	2.8348	2.8348	4.1371	4.1371	1.0972	1.0972	2.1502	2.1502	4.1807	4.1807
C2	1.5246		1.5416	2.4859	2.5281	2.5281	3.4609	2.1650	2.7551	2.7551	2.8330	2.8330	3.4875	3.4875	2.1874	2.1874	1.1008	1.1008	2.7332	2.7332
C3	2.6100	1.5416		1.5319	1.5317	1.5317	2.1827	3.5407	2.1825	2.1825	2.1905	2.1905	2.1771	2.1771	2.9109	2.9109	2.1529	2.1529	2.1829	2.1829
C4	3.9029	2.4859	1.5319		2.4936	2.4936	1.0982	4.6508	2.7668	2.7668	3.4673	3.4673	2.7172	2.7172	4.2863	4.2863	2.6643	2.6643	1.0984	1.0984
C5	3.1087	2.5281	1.5317	2.4936		2.5020	2.7446	4.0915	1.0985	3.4698	1.0970	2.7495	1.0981	2.7668	2.8282	3.5267	2.7595	3.4657	2.7493	3.4639
C6	3.1087	2.5281	1.5317	2.4936	2.5020		2.7446	4.0915	3.4698	1.0985	2.7495	1.0970	2.7668	1.0981	3.5267	2.8282	3.4657	2.7595	3.4639	2.7493
H7	4.7640	3.4609	2.1827	1.0982	2.7446	2.7446		5.6098	3.1274	3.1274	3.7478	3.7478	2.5075	2.5075	5.0338	5.0338	3.6841	3.6841	1.7749	1.7749
H8	1.0973	2.1650	3.5407	4.6508	4.0915	4.0915	5.6098		4.2058	4.2058	3.8466	3.8466	5.1541	5.1541	1.7658	1.7658	2.4711	2.4711	4.7903	4.7903
H9	3.4040	2.7551	2.1825	2.7668	1.0985	3.4698	3.1274	4.2058		4.3298	1.7758	3.7621	1.7741	3.7826	3.0091	4.0910	2.5320	3.7443	2.5670	3.7780
H10	3.4040	2.7551	2.1825	2.7668	3.4698	1.0985	3.1274	4.2058	4.3298		3.7621	1.7758	3.7826	1.7741	4.0910	3.0091	3.7443	2.5320	3.7780	2.5670
H11	2.8348	2.8330	2.1905	3.4673	1.0970	2.7495	3.7478	3.8466	1.7758	3.7621		2.5405	1.7690	3.1109	2.2838	3.1181	3.2013	3.8357	3.7779	4.3337
H12	2.8348	2.8330	2.1905	3.4673	2.7495	1.0970	3.7478	3.8466	3.7621	1.7758	2.5405		3.1109	1.7690	3.1181	2.2838	3.8357	3.2013	4.3337	3.7779
H13	4.1371	3.4875	2.1771	2.7172	1.0981	2.7668	2.5075	5.1541	1.7741	3.7826	1.7690	3.1109		2.5777	3.8593	4.4121	3.7400	4.3032	3.0639	3.7366
H14	4.1371	3.4875	2.1771	2.7172	2.7668	1.0981	2.5075	5.1541	3.7826	1.7741	3.1109	1.7690	2.5777		4.4121	3.8593	4.3032	3.7400	3.7366	3.0639
H15	1.0972	2.1874	2.9109	4.2863	2.8282	3.5267	5.0338	1.7658	3.0091	4.0910	2.2838	3.1181	3.8593	4.4121		1.7741	2.5248	3.0809	4.4571	4.7973
H16	1.0972	2.1874	2.9109	4.2863	3.5267	2.8282	5.0338	1.7658	4.0910	3.0091	3.1181	2.2838	4.4121	3.8593	1.7741		3.0809	2.5248	4.7973	4.4571
H17	2.1502	1.1008	2.1529	2.6643	2.7595	3.4657	3.6841	2.4711	2.5320	3.7443	3.2013	3.8357	3.7400	4.3032	2.5248	3.0809		1.7573	2.4440	3.0152
H18	2.1502	1.1008	2.1529	2.6643	3.4657	2.7595	3.6841	2.4711	3.7443	2.5320	3.8357	3.2013	4.3032	3.7400	3.0809	2.5248	1.7573		3.0152	2.4440
H19	4.1807	2.7332	2.1829	1.0984	2.7493	3.4639	1.7749	4.7903	2.5670	3.7780	3.7779	4.3337	3.0639	3.7366	4.4571	4.7973	2.4440	3.0152		1.7746
H20	4.1807	2.7332	2.1829	1.0984	3.4639	2.7493	1.7749	4.7903	3.7780	2.5670	4.3337	3.7779	3.7366	3.0639	4.7973	4.4571	3.0152	2.4440	1.7746

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	116.685	C1	C2	H17	108.898
C1	C2	H18	108.898	C2	C1	H8	110.264
C2	C1	H15	112.059	C2	C1	H16	112.059
C2	C3	C4	107.964	C2	C3	C5	110.690
C2	C3	C6	110.690	C3	C2	H17	107.962
C3	C2	H18	107.962	C3	C4	H7	111.104
C3	C4	H19	111.104	C3	C4	H20	111.104
C3	C5	H9	111.082	C3	C5	H11	111.814
C3	C5	H13	110.676	C3	C6	H10	111.082
C3	C6	H12	111.814	C3	C6	H14	110.676
C4	C3	C5	108.965	C4	C3	C6	108.965
C5	C3	C6	109.519	H7	C4	H19	107.806
H7	C4	H20	107.806	H8	C1	H15	107.157
H8	C1	H16	107.157	H9	C5	H11	107.971
H9	C5	H13	107.728	H10	C6	H12	107.971
H10	C6	H14	107.728	H11	C5	H13	107.392
H12	C6	H14	107.392	H15	C1	H16	107.896
H17	C2	H18	105.914	H19	C4	H20	107.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.521
2	C	1.429
3	C	-3.871
4	C	1.410
5	C	1.327
6	C	1.327
7	H	-0.132
8	H	-0.133
9	H	-0.095
10	H	-0.095
11	H	-0.161
12	H	-0.161
13	H	-0.112
14	H	-0.112
15	H	-0.129
16	H	-0.129
17	H	-0.342
18	H	-0.342
19	H	-0.100
20	H	-0.100

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

	x	y	z	Total
	0.057	0.011	0.000	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.009	0.236	0.000
y	0.236	-42.576	0.000
z	0.000	0.000	-42.072

Traceless
	x	y	z
x	0.315	0.236	0.000
y	0.236	-0.536	0.000
z	0.000	0.000	0.221

Polar
3z²-r²	0.442
x²-y²	0.567
xy	0.236
xz	0.000
yz	0.000

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

	x	y	z
x	11.791	-0.510	0.000
y	-0.510	11.398	0.000
z	0.000	0.000	11.003

<r²> (average value of r²) Å²

<r²>	195.935
(<r²>)^1/2	13.998

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

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

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