CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-237.083058
Energy at 298.15K	-237.098203
Nuclear repulsion energy	266.458479

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2988	52.97
2	A'	3101	2982	56.04
3	A'	3097	2978	61.86
4	A'	3091	2973	0.20
5	A'	3040	2924	22.63
6	A'	3031	2915	11.76
7	A'	3021	2905	37.55
8	A'	3013	2897	28.65
9	A'	1513	1455	12.80
10	A'	1504	1446	6.91
11	A'	1501	1443	7.45
12	A'	1482	1425	0.07
13	A'	1473	1416	0.03
14	A'	1421	1367	4.75
15	A'	1405	1351	7.96
16	A'	1391	1338	8.23
17	A'	1366	1314	0.30
18	A'	1275	1226	2.84
19	A'	1238	1191	6.65
20	A'	1094	1052	1.56
21	A'	1034	995	2.95
22	A'	1008	969	2.86
23	A'	935	899	1.00
24	A'	878	845	0.22
25	A'	715	688	0.32
26	A'	480	462	0.38
27	A'	401	385	0.03
28	A'	349	335	0.01
29	A'	275	264	0.05
30	A'	253	244	0.02
31	A"	3113	2993	31.80
32	A"	3101	2982	24.49
33	A"	3093	2974	33.92
34	A"	3091	2972	0.30
35	A"	3046	2929	17.58
36	A"	3025	2909	39.40
37	A"	1507	1449	0.01
38	A"	1496	1438	11.79
39	A"	1480	1423	0.21
40	A"	1473	1416	0.26
41	A"	1390	1336	11.06
42	A"	1332	1281	0.51
43	A"	1245	1198	1.60
44	A"	1100	1057	0.24
45	A"	995	957	0.51
46	A"	954	917	0.03
47	A"	939	903	0.23
48	A"	782	752	2.61
49	A"	412	396	0.03
50	A"	331	318	0.01
51	A"	284	273	0.00
52	A"	249	239	0.00
53	A"	215	206	0.01
54	A"	96	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41118.4 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 39539.5 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 B3PW91/cc-pVTZ

A	B	C
0.14388	0.08346	0.08316

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.028	-2.179	0.000
C2	0.816	-0.875	0.000
C3	0.000	0.434	0.000
C4	0.988	1.604	0.000
C5	-0.878	0.528	1.251
C6	-0.878	0.528	-1.251
H7	0.463	2.562	0.000
H8	0.709	-3.033	0.000
H9	-0.278	0.446	2.160
H10	-0.278	0.446	-2.160
H11	-1.635	-0.258	1.275
H12	-1.635	-0.258	-1.275
H13	-1.401	1.487	1.283
H14	-1.401	1.487	-1.283
H15	-0.608	-2.274	0.882
H16	-0.608	-2.274	-0.882
H17	1.476	-0.860	0.874
H18	1.476	-0.860	-0.874
H19	1.632	1.576	0.883
H20	1.632	1.576	-0.883

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		1.5238	2.6129	3.9029	3.1166	3.1166	4.7612	1.0919	3.4134	3.4134	2.8426	2.8426	4.1385	4.1385	1.0915	1.0915	2.1452	2.1452	4.1778	4.1778
C2	1.5238		1.5417	2.4844	2.5298	2.5298	3.4548	2.1609	2.7580	2.7580	2.8303	2.8303	3.4837	3.4837	2.1824	2.1824	1.0955	1.0955	2.7297	2.7297
C3	2.6129	1.5417		1.5317	1.5310	1.5310	2.1783	3.5382	2.1783	2.1783	2.1858	2.1858	2.1722	2.1722	2.9119	2.9119	2.1484	2.1484	2.1791	2.1791
C4	3.9029	2.4844	1.5317		2.4911	2.4911	1.0928	4.6450	2.7589	2.7589	3.4605	3.4605	2.7148	2.7148	4.2853	4.2853	2.6589	2.6589	1.0931	1.0931
C5	3.1166	2.5298	1.5310	2.4911		2.5011	2.7389	4.0940	1.0932	3.4644	1.0915	2.7516	1.0927	2.7589	2.8390	3.5314	2.7586	3.4614	2.7451	3.4572
C6	3.1166	2.5298	1.5310	2.4911	2.5011		2.7389	4.0940	3.4644	1.0932	2.7516	1.0915	2.7589	1.0927	3.5314	2.8390	3.4614	2.7586	3.4572	2.7451
H7	4.7612	3.4548	2.1783	1.0928	2.7389	2.7389		5.6004	3.1138	3.1138	3.7395	3.7395	2.5058	2.5058	5.0313	5.0313	3.6740	3.6740	1.7660	1.7660
H8	1.0919	2.1609	3.5382	4.6450	4.0940	4.0940	5.6004		4.2121	4.2121	3.8491	3.8491	5.1502	5.1502	1.7571	1.7571	2.4648	2.4648	4.7826	4.7826
H9	3.4134	2.7580	2.1783	2.7589	1.0932	3.4644	3.1138	4.2121		4.3209	1.7665	3.7606	1.7651	3.7686	3.0235	4.0941	2.5369	3.7400	2.5608	3.7666
H10	3.4134	2.7580	2.1783	2.7589	3.4644	1.0932	3.1138	4.2121	4.3209		3.7606	1.7665	3.7686	1.7651	4.0941	3.0235	3.7400	2.5369	3.7666	2.5608
H11	2.8426	2.8303	2.1858	3.4605	1.0915	2.7516	3.7395	3.8491	1.7665	3.7606		2.5507	1.7607	3.1057	2.2960	3.1257	3.1938	3.8286	3.7672	4.3239
H12	2.8426	2.8303	2.1858	3.4605	2.7516	1.0915	3.7395	3.8491	3.7606	1.7665	2.5507		3.1057	1.7607	3.1257	2.2960	3.8286	3.1938	4.3239	3.7672
H13	4.1385	3.4837	2.1722	2.7148	1.0927	2.7589	2.5058	5.1502	1.7651	3.7686	1.7607	3.1057		2.5659	3.8644	4.4112	3.7353	4.2938	3.0611	3.7284
H14	4.1385	3.4837	2.1722	2.7148	2.7589	1.0927	2.5058	5.1502	3.7686	1.7651	3.1057	1.7607	2.5659		4.4112	3.8644	4.2938	3.7353	3.7284	3.0611
H15	1.0915	2.1824	2.9119	4.2853	2.8390	3.5314	5.0313	1.7571	3.0235	4.0941	2.2960	3.1257	3.8644	4.4112		1.7636	2.5189	3.0704	4.4544	4.7912
H16	1.0915	2.1824	2.9119	4.2853	3.5314	2.8390	5.0313	1.7571	4.0941	3.0235	3.1257	2.2960	4.4112	3.8644	1.7636		3.0704	2.5189	4.7912	4.4544
H17	2.1452	1.0955	2.1484	2.6589	2.7586	3.4614	3.6740	2.4648	2.5369	3.7400	3.1938	3.8286	3.7353	4.2938	2.5189	3.0704		1.7477	2.4406	3.0071
H18	2.1452	1.0955	2.1484	2.6589	3.4614	2.7586	3.6740	2.4648	3.7400	2.5369	3.8286	3.1938	4.2938	3.7353	3.0704	2.5189	1.7477		3.0071	2.4406
H19	4.1778	2.7297	2.1791	1.0931	2.7451	3.4572	1.7660	4.7826	2.5608	3.7666	3.7672	4.3239	3.0611	3.7284	4.4544	4.7912	2.4406	3.0071		1.7658
H20	4.1778	2.7297	2.1791	1.0931	3.4572	2.7451	1.7660	4.7826	3.7666	2.5608	4.3239	3.7672	3.7284	3.0611	4.7912	4.4544	3.0071	2.4406	1.7658

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	116.938	C1	C2	H17	108.863
C1	C2	H18	108.863	C2	C1	H8	110.314
C2	C1	H15	112.066	C2	C1	H16	112.066
C2	C3	C4	107.869	C2	C3	C5	110.836
C2	C3	C6	110.836	C3	C2	H17	107.905
C3	C2	H18	107.905	C3	C4	H7	111.090
C3	C4	H19	111.141	C3	C4	H20	111.141
C3	C5	H9	111.118	C3	C5	H11	111.826
C3	C5	H13	110.659	C3	C6	H10	111.118
C3	C6	H12	111.826	C3	C6	H14	110.659
C4	C3	C5	108.851	C4	C3	C6	108.851
C5	C3	C6	109.539	H7	C4	H19	107.779
H7	C4	H20	107.779	H8	C1	H15	107.180
H8	C1	H16	107.180	H9	C5	H11	107.916
H9	C5	H13	107.706	H10	C6	H12	107.916
H10	C6	H14	107.706	H11	C5	H13	107.436
H12	C6	H14	107.436	H15	C1	H16	107.785
H17	C2	H18	105.814	H19	C4	H20	107.749

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.303
2	C	-0.141
3	C	0.048
4	C	-0.282
5	C	-0.288
6	C	-0.288
7	H	0.088
8	H	0.097
9	H	0.090
10	H	0.090
11	H	0.092
12	H	0.092
13	H	0.091
14	H	0.091
15	H	0.092
16	H	0.092
17	H	0.083
18	H	0.083
19	H	0.088
20	H	0.088

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

	x	y	z	Total
	0.037	-0.042	0.000	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.993	-0.359	0.000
y	-0.359	-42.096	0.000
z	0.000	0.000	-41.847

Traceless
	x	y	z
x	-0.022	-0.359	0.000
y	-0.359	-0.176	0.000
z	0.000	0.000	0.198

Polar
3z²-r²	0.396
x²-y²	0.102
xy	-0.359
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	195.676
(<r²>)^1/2	13.988

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

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