CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-234.631561
Energy at 298.15K	-234.646936
HF Energy	-234.070879
Nuclear repulsion energy	264.335615

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3004	40.65
2	A'	3149	2996	46.24
3	A'	3142	2989	58.04
4	A'	3135	2983	0.67
5	A'	3088	2938	14.55
6	A'	3070	2920	6.30
7	A'	3061	2912	26.44
8	A'	3056	2907	18.65
9	A'	1615	1536	12.90
10	A'	1610	1532	6.98
11	A'	1603	1525	5.31
12	A'	1589	1512	0.44
13	A'	1576	1500	0.14
14	A'	1504	1431	2.61
15	A'	1487	1415	10.37
16	A'	1473	1401	6.36
17	A'	1423	1353	0.13
18	A'	1325	1261	4.07
19	A'	1285	1222	5.71
20	A'	1144	1088	3.57
21	A'	1066	1014	4.17
22	A'	1026	976	1.18
23	A'	955	909	1.29
24	A'	883	840	0.20
25	A'	702	668	0.41
26	A'	494	470	0.74
27	A'	414	394	0.00
28	A'	369	352	0.04
29	A'	287	273	0.04
30	A'	267	254	0.05
31	A"	3171	3017	26.60
32	A"	3148	2995	20.83
33	A"	3139	2986	27.23
34	A"	3135	2982	1.39
35	A"	3098	2947	13.47
36	A"	3065	2916	25.09
37	A"	1613	1535	0.47
38	A"	1601	1523	11.22
39	A"	1587	1510	0.18
40	A"	1583	1506	0.10
41	A"	1474	1402	10.02
42	A"	1397	1329	0.98
43	A"	1301	1237	1.82
44	A"	1162	1106	0.47
45	A"	1059	1008	0.87
46	A"	1020	970	0.01
47	A"	958	911	0.07
48	A"	820	781	3.39
49	A"	425	404	0.00
50	A"	350	333	0.02
51	A"	302	287	0.00
52	A"	271	258	0.00
53	A"	227	216	0.02
54	A"	89	85	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42475.6 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 40407.1 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 MP2/3-21G*

A	B	C
0.14143	0.08210	0.08192

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.032	-2.195	0.000
C2	0.843	-0.873	0.000
C3	0.000	0.435	0.000
C4	0.981	1.637	0.000
C5	-0.888	0.518	1.266
C6	-0.888	0.518	-1.266
H7	0.424	2.583	0.000
H8	0.716	-3.052	0.000
H9	-0.269	0.445	2.169
H10	-0.269	0.445	-2.169
H11	-1.630	-0.289	1.281
H12	-1.630	-0.289	-1.281
H13	-1.422	1.476	1.285
H14	-1.422	1.476	-1.285
H15	-0.602	-2.268	0.889
H16	-0.602	-2.268	-0.889
H17	1.495	-0.853	0.885
H18	1.495	-0.853	-0.885
H19	1.620	1.607	0.891
H20	1.620	1.607	-0.891

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		1.5509	2.6310	3.9484	3.1321	3.1321	4.7940	1.0962	3.4305	3.4305	2.8350	2.8350	4.1527	4.1527	1.0944	1.0944	2.1737	2.1737	4.2156	4.2156
C2	1.5509		1.5565	2.5142	2.5561	2.5561	3.4810	2.1826	2.7712	2.7712	2.8452	2.8452	3.5070	3.5070	2.1963	2.1963	1.0997	1.0997	2.7474	2.7474
C3	2.6310	1.5565		1.5515	1.5489	1.5489	2.1886	3.5602	2.1860	2.1860	2.1960	2.1960	2.1810	2.1810	2.9089	2.9089	2.1632	2.1632	2.1888	2.1888
C4	3.9484	2.5142	1.5515		2.5204	2.5204	1.0972	4.6968	2.7733	2.7733	3.4884	3.4884	2.7301	2.7301	4.3069	4.3069	2.6926	2.6926	1.0972	1.0972
C5	3.1321	2.5561	1.5489	2.5204		2.5324	2.7551	4.1132	1.0974	3.4916	1.0954	2.7732	1.0972	2.7773	2.8255	3.5334	2.7758	3.4911	2.7603	3.4834
C6	3.1321	2.5561	1.5489	2.5204	2.5324		2.7551	4.1132	3.4916	1.0974	2.7732	1.0954	2.7773	1.0972	3.5334	2.8255	3.4911	2.7758	3.4834	2.7603
H7	4.7940	3.4810	2.1886	1.0972	2.7551	2.7551		5.6422	3.1235	3.1235	3.7558	3.7558	2.5070	2.5070	5.0371	5.0371	3.7060	3.7060	1.7825	1.7825
H8	1.0962	2.1826	3.5602	4.6968	4.1132	4.1132	5.6422		4.2315	4.2315	3.8442	3.8442	5.1697	5.1697	1.7727	1.7727	2.4950	2.4950	4.8286	4.8286
H9	3.4305	2.7712	2.1860	2.7733	1.0974	3.4916	3.1235	4.2315		4.3386	1.7825	3.7812	1.7814	3.7849	3.0185	4.1016	2.5392	3.7586	2.5596	3.7798
H10	3.4305	2.7712	2.1860	2.7733	3.4916	1.0974	3.1235	4.2315	4.3386		3.7812	1.7825	3.7849	1.7814	4.1016	3.0185	3.7586	2.5392	3.7798	2.5596
H11	2.8350	2.8452	2.1960	3.4884	1.0954	2.7732	3.7558	3.8442	1.7825	3.7812		2.5630	1.7772	3.1219	2.2640	3.1115	3.1998	3.8438	3.7823	4.3445
H12	2.8350	2.8452	2.1960	3.4884	2.7732	1.0954	3.7558	3.8442	3.7812	1.7825	2.5630		3.1219	1.7772	3.1115	2.2640	3.8438	3.1998	4.3445	3.7823
H13	4.1527	3.5070	2.1810	2.7301	1.0972	2.7773	2.5070	5.1697	1.7814	3.7849	1.7772	3.1219		2.5704	3.8532	4.4063	3.7543	4.3179	3.0703	3.7429
H14	4.1527	3.5070	2.1810	2.7301	2.7773	1.0972	2.5070	5.1697	3.7849	1.7814	3.1219	1.7772	2.5704		4.4063	3.8532	4.3179	3.7543	3.7429	3.0703
H15	1.0944	2.1963	2.9089	4.3069	2.8255	3.5334	5.0371	1.7727	3.0185	4.1016	2.2640	3.1115	3.8532	4.4063		1.7775	2.5300	3.0898	4.4668	4.8084
H16	1.0944	2.1963	2.9089	4.3069	3.5334	2.8255	5.0371	1.7727	4.1016	3.0185	3.1115	2.2640	4.4063	3.8532	1.7775		3.0898	2.5300	4.8084	4.4668
H17	2.1737	1.0997	2.1632	2.6926	2.7758	3.4911	3.7060	2.4950	2.5392	3.7586	3.1998	3.8438	3.7543	4.3179	2.5300	3.0898		1.7700	2.4630	3.0368
H18	2.1737	1.0997	2.1632	2.6926	3.4911	2.7758	3.7060	2.4950	3.7586	2.5392	3.8438	3.1998	4.3179	3.7543	3.0898	2.5300	1.7700		3.0368	2.4630
H19	4.2156	2.7474	2.1888	1.0972	2.7603	3.4834	1.7825	4.8286	2.5596	3.7798	3.7823	4.3445	3.0703	3.7429	4.4668	4.8084	2.4630	3.0368		1.7829
H20	4.2156	2.7474	2.1888	1.0972	3.4834	2.7603	1.7825	4.8286	3.7798	2.5596	4.3445	3.7823	3.7429	3.0703	4.8084	4.4668	3.0368	2.4630	1.7829

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	115.708	C1	C2	H17	108.998
C1	C2	H18	108.998	C2	C1	H8	109.892
C2	C1	H15	111.079	C2	C1	H16	111.079
C2	C3	C4	107.990	C2	C3	C5	110.797
C2	C3	C6	110.797	C3	C2	H17	107.817
C3	C2	H18	107.817	C3	C4	H7	110.264
C3	C4	H19	110.280	C3	C4	H20	110.280
C3	C5	H9	110.221	C3	C5	H11	111.128
C3	C5	H13	109.840	C3	C6	H10	110.221
C3	C6	H12	111.128	C3	C6	H14	109.840
C4	C3	C5	108.766	C4	C3	C6	108.766
C5	C3	C6	109.663	H7	C4	H19	108.646
H7	C4	H20	108.646	H8	C1	H15	108.043
H8	C1	H16	108.043	H9	C5	H11	108.760
H9	C5	H13	108.532	H10	C6	H12	108.760
H10	C6	H14	108.532	H11	C5	H13	108.294
H12	C6	H14	108.294	H15	C1	H16	108.602
H17	C2	H18	107.183	H19	C4	H20	108.677

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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