CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-237.175178
Energy at 298.15K	-237.190296
HF Energy	-237.175178
Nuclear repulsion energy	265.767717

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2990	61.95
2	A'	3082	2982	71.29
3	A'	3079	2979	53.09
4	A'	3072	2972	1.78
5	A'	3032	2933	19.03
6	A'	3024	2926	17.67
7	A'	3013	2915	33.81
8	A'	3001	2903	30.92
9	A'	1518	1469	13.61
10	A'	1511	1461	6.20
11	A'	1508	1459	5.77
12	A'	1491	1442	0.16
13	A'	1481	1433	0.11
14	A'	1432	1385	3.72
15	A'	1418	1372	6.73
16	A'	1397	1352	6.69
17	A'	1373	1329	0.00
18	A'	1271	1230	3.07
19	A'	1237	1197	6.40
20	A'	1094	1058	1.83
21	A'	1022	989	2.44
22	A'	1012	979	1.84
23	A'	929	899	0.61
24	A'	868	840	0.15
25	A'	707	684	0.20
26	A'	484	469	0.22
27	A'	405	392	0.05
28	A'	353	341	0.01
29	A'	259	251	0.02
30	A'	251	243	0.04
31	A"	3094	2993	31.05
32	A"	3082	2982	36.37
33	A"	3075	2975	31.21
34	A"	3072	2972	0.19
35	A"	3028	2930	18.35
36	A"	3016	2918	40.19
37	A"	1513	1464	0.02
38	A"	1504	1455	11.40
39	A"	1487	1438	0.10
40	A"	1482	1434	0.08
41	A"	1399	1354	8.48
42	A"	1338	1295	0.66
43	A"	1247	1206	1.94
44	A"	1105	1070	0.18
45	A"	1001	968	0.60
46	A"	959	928	0.02
47	A"	931	901	0.02
48	A"	789	764	2.04
49	A"	419	405	0.04
50	A"	334	323	0.00
51	A"	278	269	0.00
52	A"	249	241	0.00
53	A"	203	196	0.01
54	A"	94	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41056.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 39722.1 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/aug-cc-pVTZ

A	B	C
0.14302	0.08288	0.08260

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.904	-1.073	0.000
C2	1.169	0.270	0.000
C3	-0.376	0.219	0.000
C4	-0.898	1.666	0.000
C5	-0.898	-0.498	1.255
C6	-0.898	-0.498	-1.255
H7	-1.989	1.689	0.000
H8	2.983	-0.910	0.000
H9	-0.526	-0.019	2.163
H10	-0.526	-0.019	-2.163
H11	-0.596	-1.545	1.280
H12	-0.596	-1.545	-1.280
H13	-1.989	-0.472	1.287
H14	-1.989	-0.472	-1.287
H15	1.666	-1.669	0.881
H16	1.666	-1.669	-0.881
H17	1.489	0.845	0.874
H18	1.489	0.845	-0.874
H19	-0.552	2.209	0.882
H20	-0.552	2.209	-0.882

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		1.5304	2.6210	3.9180	3.1236	3.1236	4.7733	1.0908	3.4198	3.4198	2.8481	2.8481	4.1441	4.1441	1.0905	1.0905	2.1479	2.1479	4.1929	4.1929
C2	1.5304		1.5460	2.4942	2.5368	2.5368	3.4623	2.1638	2.7631	2.7631	2.8367	2.8367	3.4896	3.4896	2.1870	2.1870	1.0941	1.0941	2.7388	2.7388
C3	2.6210	1.5460		1.5378	1.5369	1.5369	2.1820	3.5439	2.1816	2.1816	2.1913	2.1913	2.1759	2.1759	2.9178	2.9178	2.1527	2.1527	2.1837	2.1837
C4	3.9180	2.4942	1.5378		2.5016	2.5016	1.0917	4.6578	2.7672	2.7672	3.4704	3.4704	2.7234	2.7234	4.2980	4.2980	2.6709	2.6709	1.0920	1.0920
C5	3.1236	2.5368	1.5369	2.5016		2.5108	2.7475	4.0994	1.0918	3.4721	1.0907	2.7602	1.0919	2.7670	2.8434	3.5368	2.7650	3.4688	2.7545	3.4664
C6	3.1236	2.5368	1.5369	2.5016	2.5108		2.7475	4.0994	3.4721	1.0918	2.7602	1.0907	2.7670	1.0919	3.5368	2.8434	3.4688	2.7650	3.4664	2.7545
H7	4.7733	3.4623	2.1820	1.0917	2.7475	2.7475		5.6103	3.1206	3.1206	3.7473	3.7473	2.5149	2.5149	5.0412	5.0412	3.6841	3.6841	1.7648	1.7648
H8	1.0908	2.1638	3.5439	4.6578	4.0994	4.0994	5.6103		4.2171	4.2171	3.8534	3.8534	5.1543	5.1543	1.7571	1.7571	2.4649	2.4649	4.7960	4.7960
H9	3.4198	2.7631	2.1816	2.7672	1.0918	3.4721	3.1206	4.2171		4.3267	1.7650	3.7675	1.7644	3.7752	3.0285	4.0982	2.5433	3.7456	2.5706	3.7734
H10	3.4198	2.7631	2.1816	2.7672	3.4721	1.0918	3.1206	4.2171	4.3267		3.7675	1.7650	3.7752	1.7644	4.0982	3.0285	3.7456	2.5433	3.7734	2.5706
H11	2.8481	2.8367	2.1913	3.4704	1.0907	2.7602	3.7473	3.8534	1.7650	3.7675		2.5606	1.7590	3.1123	2.2998	3.1306	3.1977	3.8341	3.7761	4.3330
H12	2.8481	2.8367	2.1913	3.4704	2.7602	1.0907	3.7473	3.8534	3.7675	1.7650	2.5606		3.1123	1.7590	3.1306	2.2998	3.8341	3.1977	4.3330	3.7761
H13	4.1441	3.4896	2.1759	2.7234	1.0919	2.7670	2.5149	5.1543	1.7644	3.7752	1.7590	3.1123		2.5745	3.8673	4.4150	3.7416	4.3010	3.0687	3.7360
H14	4.1441	3.4896	2.1759	2.7234	2.7670	1.0919	2.5149	5.1543	3.7752	1.7644	3.1123	1.7590	2.5745		4.4150	3.8673	4.3010	3.7416	3.7360	3.0687
H15	1.0905	2.1870	2.9178	4.2980	2.8434	3.5368	5.0412	1.7571	3.0285	4.0982	2.2998	3.1306	3.8673	4.4150		1.7620	2.5207	3.0714	4.4679	4.8031
H16	1.0905	2.1870	2.9178	4.2980	3.5368	2.8434	5.0412	1.7571	4.0982	3.0285	3.1306	2.2998	4.4150	3.8673	1.7620		3.0714	2.5207	4.8031	4.4679
H17	2.1479	1.0941	2.1527	2.6709	2.7650	3.4688	3.6841	2.4649	2.5433	3.7456	3.1977	3.8341	3.7416	4.3010	2.5207	3.0714		1.7475	2.4548	3.0179
H18	2.1479	1.0941	2.1527	2.6709	3.4688	2.7650	3.6841	2.4649	3.7456	2.5433	3.8341	3.1977	4.3010	3.7416	3.0714	2.5207	1.7475		3.0179	2.4548
H19	4.1929	2.7388	2.1837	1.0920	2.7545	3.4664	1.7648	4.7960	2.5706	3.7734	3.7761	4.3330	3.0687	3.7360	4.4679	4.8031	2.4548	3.0179		1.7637
H20	4.1929	2.7388	2.1837	1.0920	3.4664	2.7545	1.7648	4.7960	3.7734	2.5706	4.3330	3.7761	3.7360	3.0687	4.8031	4.4679	3.0179	2.4548	1.7637

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	116.852	C1	C2	H17	108.707
C1	C2	H18	108.707	C2	C1	H8	110.143
C2	C1	H15	112.021	C2	C1	H16	112.021
C2	C3	C4	107.958	C2	C3	C5	110.748
C2	C3	C6	110.748	C3	C2	H17	108.030
C3	C2	H18	108.030	C3	C4	H7	111.022
C3	C4	H19	111.138	C3	C4	H20	111.138
C3	C5	H9	111.044	C3	C5	H11	111.891
C3	C5	H13	110.590	C3	C6	H10	111.044
C3	C6	H12	111.891	C3	C6	H14	110.590
C4	C3	C5	108.897	C4	C3	C6	108.897
C5	C3	C6	109.540	H7	C4	H19	107.838
H7	C4	H20	107.838	H8	C1	H15	107.321
H8	C1	H16	107.321	H9	C5	H11	107.937
H9	C5	H13	107.803	H10	C6	H12	107.937
H10	C6	H14	107.803	H11	C5	H13	107.402
H12	C6	H14	107.402	H15	C1	H16	107.783
H17	C2	H18	105.990	H19	C4	H20	107.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-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: B3LYP/aug-cc-pVTZ

States and conformations

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