CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-236.856828
Energy at 298.15K	-236.847492
HF Energy	-237.105021
Nuclear repulsion energy	265.162732

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2997	53.41
2	A'	3099	2991	64.16
3	A'	3095	2986	59.02
4	A'	3088	2980	0.15
5	A'	3040	2934	18.07
6	A'	3031	2925	11.93
7	A'	3020	2914	32.81
8	A'	3008	2903	27.35
9	A'	1520	1467	8.49
10	A'	1511	1458	4.40
11	A'	1509	1456	3.96
12	A'	1489	1437	0.04
13	A'	1479	1427	0.06
14	A'	1433	1382	2.88
15	A'	1412	1363	4.21
16	A'	1399	1350	3.32
17	A'	1372	1324	0.38
18	A'	1274	1230	4.15
19	A'	1238	1195	8.23
20	A'	1097	1058	1.70
21	A'	1029	993	1.84
22	A'	1012	977	2.27
23	A'	932	900	0.64
24	A'	874	843	0.13
25	A'	709	684	0.24
26	A'	481	464	0.32
27	A'	405	391	0.03
28	A'	352	340	0.01
29	A'	274	265	0.06
30	A'	256	247	0.03
31	A"	3112	3003	32.95
32	A"	3098	2990	29.54
33	A"	3090	2982	31.37
34	A"	3087	2979	0.24
35	A"	3041	2934	18.78
36	A"	3024	2918	34.03
37	A"	1515	1462	0.01
38	A"	1503	1450	7.49
39	A"	1487	1435	0.11
40	A"	1480	1428	0.13
41	A"	1398	1350	5.04
42	A"	1335	1288	0.96
43	A"	1247	1204	2.05
44	A"	1106	1068	0.29
45	A"	999	964	0.56
46	A"	959	926	0.01
47	A"	935	903	0.07
48	A"	785	758	2.03
49	A"	416	401	0.01
50	A"	333	321	0.01
51	A"	287	277	0.00
52	A"	249	240	0.00
53	A"	210	203	0.01
54	A"	93	90	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41166.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39725.2 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/6-31G(2df,p)

A	B	C
0.14236	0.08256	0.08227

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	-2.191	0.000
C2	0.821	-0.879	0.000
C3	0.000	0.436	0.000
C4	0.993	1.614	0.000
C5	-0.883	0.530	1.258
C6	-0.883	0.530	-1.258
H7	0.466	2.574	0.000
H8	0.713	-3.046	0.000
H9	-0.283	0.445	2.170
H10	-0.283	0.445	-2.170
H11	-1.643	-0.257	1.282
H12	-1.643	-0.257	-1.282
H13	-1.407	1.492	1.293
H14	-1.407	1.492	-1.293
H15	-0.609	-2.286	0.884
H16	-0.609	-2.286	-0.884
H17	1.484	-0.866	0.876
H18	1.484	-0.866	-0.876
H19	1.639	1.588	0.885
H20	1.639	1.588	-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		1.5330	2.6271	3.9250	3.1338	3.1338	4.7856	1.0948	3.4294	3.4294	2.8607	2.8607	4.1592	4.1592	1.0944	1.0944	2.1536	2.1536	4.2015	4.2015
C2	1.5330		1.5499	2.4983	2.5441	2.5441	3.4713	2.1705	2.7718	2.7718	2.8469	2.8469	3.5007	3.5007	2.1923	2.1923	1.0983	1.0983	2.7448	2.7448
C3	2.6271	1.5499		1.5405	1.5398	1.5398	2.1888	3.5544	2.1888	2.1888	2.1965	2.1965	2.1830	2.1830	2.9253	2.9253	2.1595	2.1595	2.1898	2.1898
C4	3.9250	2.4983	1.5405		2.5051	2.5051	1.0957	4.6686	2.7753	2.7753	3.4773	3.4773	2.7281	2.7281	4.3070	4.3070	2.6755	2.6755	1.0959	1.0959
C5	3.1338	2.5441	1.5398	2.5051		2.5154	2.7534	4.1136	1.0960	3.4814	1.0943	2.7656	1.0956	2.7754	2.8536	3.5482	2.7745	3.4792	2.7601	3.4741
C6	3.1338	2.5441	1.5398	2.5051	2.5154		2.7534	4.1136	3.4814	1.0960	2.7656	1.0943	2.7754	1.0956	3.5482	2.8536	3.4792	2.7745	3.4741	2.7601
H7	4.7856	3.4713	2.1888	1.0957	2.7534	2.7534		5.6263	3.1310	3.1310	3.7562	3.7562	2.5197	2.5197	5.0552	5.0552	3.6934	3.6934	1.7698	1.7698
H8	1.0948	2.1705	3.5544	4.6686	4.1136	4.1136	5.6263		4.2303	4.2303	3.8700	3.8700	5.1731	5.1731	1.7627	1.7627	2.4730	2.4730	4.8079	4.8079
H9	3.4294	2.7718	2.1888	2.7753	1.0960	3.4814	3.1310	4.2303		4.3409	1.7702	3.7771	1.7690	3.7883	3.0364	4.1103	2.5525	3.7579	2.5785	3.7856
H10	3.4294	2.7718	2.1888	2.7753	3.4814	1.0960	3.1310	4.2303	4.3409		3.7771	1.7702	3.7883	1.7690	4.1103	3.0364	3.7579	2.5525	3.7856	2.5785
H11	2.8607	2.8469	2.1965	3.4773	1.0943	2.7656	3.7562	3.8700	1.7702	3.7771		2.5646	1.7648	3.1216	2.3117	3.1429	3.2114	3.8480	3.7857	4.3440
H12	2.8607	2.8469	2.1965	3.4773	2.7656	1.0943	3.7562	3.8700	3.7771	1.7702	2.5646		3.1216	1.7648	3.1429	2.3117	3.8480	3.2114	4.3440	3.7857
H13	4.1592	3.5007	2.1830	2.7281	1.0956	2.7754	2.5197	5.1731	1.7690	3.7883	1.7648	3.1216		2.5851	3.8824	4.4321	3.7534	4.3148	3.0741	3.7450
H14	4.1592	3.5007	2.1830	2.7281	2.7754	1.0956	2.5197	5.1731	3.7883	1.7690	3.1216	1.7648	2.5851		4.4321	3.8824	4.3148	3.7534	3.7450	3.0741
H15	1.0944	2.1923	2.9253	4.3070	2.8536	3.5482	5.0552	1.7627	3.0364	4.1103	2.3117	3.1429	3.8824	4.4321		1.7679	2.5284	3.0807	4.4781	4.8147
H16	1.0944	2.1923	2.9253	4.3070	3.5482	2.8536	5.0552	1.7627	4.1103	3.0364	3.1429	2.3117	4.4321	3.8824	1.7679		3.0807	2.5284	4.8147	4.4781
H17	2.1536	1.0983	2.1595	2.6755	2.7745	3.4792	3.6934	2.4730	2.5525	3.7579	3.2114	3.8480	3.7534	4.3148	2.5284	3.0807		1.7522	2.4587	3.0243
H18	2.1536	1.0983	2.1595	2.6755	3.4792	2.7745	3.6934	2.4730	3.7579	2.5525	3.8480	3.2114	4.3148	3.7534	3.0807	2.5284	1.7522		3.0243	2.4587
H19	4.2015	2.7448	2.1898	1.0959	2.7601	3.4741	1.7698	4.8079	2.5785	3.7856	3.7857	4.3440	3.0741	3.7450	4.4781	4.8147	2.4587	3.0243		1.7697
H20	4.2015	2.7448	2.1898	1.0959	3.4741	2.7601	1.7698	4.8079	3.7856	2.5785	4.3440	3.7857	3.7450	3.0741	4.8147	4.4781	3.0243	2.4587	1.7697

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	116.707	C1	C2	H17	108.720
C1	C2	H18	108.720	C2	C1	H8	110.190
C2	C1	H15	112.001	C2	C1	H16	112.001
C2	C3	C4	107.913	C2	C3	C5	110.750
C2	C3	C6	110.750	C3	C2	H17	108.106
C3	C2	H18	108.106	C3	C4	H7	111.101
C3	C4	H19	111.181	C3	C4	H20	111.181
C3	C5	H9	111.152	C3	C5	H11	111.879
C3	C5	H13	110.692	C3	C6	H10	111.152
C3	C6	H12	111.879	C3	C6	H14	110.692
C4	C3	C5	108.924	C4	C3	C6	108.924
C5	C3	C6	109.527	H7	C4	H19	107.755
H7	C4	H20	107.755	H8	C1	H15	107.319
H8	C1	H16	107.319	H9	C5	H11	107.847
H9	C5	H13	107.663	H10	C6	H12	107.847
H10	C6	H14	107.663	H11	C5	H13	107.420
H12	C6	H14	107.420	H15	C1	H16	107.780
H17	C2	H18	105.969	H19	C4	H20	107.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.399
2	C	-0.166
3	C	0.284
4	C	-0.400
5	C	-0.399
6	C	-0.399
7	H	0.105
8	H	0.111
9	H	0.106
10	H	0.106
11	H	0.110
12	H	0.110
13	H	0.106
14	H	0.106
15	H	0.116
16	H	0.116
17	H	0.087
18	H	0.087
19	H	0.106
20	H	0.106

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

	x	y	z	Total
	0.027	-0.032	0.000	0.041
CHELPG
AIM
ESP

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	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>	197.251
(<r²>)^1/2	14.045

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

using model chemistry: G4

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: G4

States and conformations

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